/2c-pph3/2c-pph3-07-ts-c2-c3 2c-pph3-07-ts-c2-c3-orcasp

JOB |

Atomic coordinates [Å]

64
/2c-pph3/2c-pph3-07-ts-c2-c3 2c-pph3-07-ts-c2-c3-orcasp
Pd	-0.755040	-1.129240	0.201320
O	-1.434500	-3.055730	1.393450
H	-1.405050	-2.865290	2.347350
B	-2.855520	-2.823160	0.952410
O	-3.794130	-2.841740	2.040850
O	-3.064980	-3.779560	-0.141210
O	-2.904550	-1.414300	0.346510
H	-3.354360	-0.811700	0.968490
O	-0.839700	-2.978500	-1.370400
H	-1.696820	-3.392770	-1.026540
H	-0.157270	-3.516520	-0.924210
H	1.463510	-1.231180	2.272290
H	3.940190	-1.410080	2.192390
C	1.978140	-1.252910	1.299340
C	3.361380	-1.345070	1.257030
H	6.062270	-1.464570	0.872290
C	1.216560	-1.165870	0.094720
C	4.062270	-1.337590	0.015280
C	5.484410	-1.399190	-0.063380
C	1.873930	-1.168030	-1.132000
C	3.297870	-1.253880	-1.206670
C	6.132410	-1.378300	-1.290220
H	7.231060	-1.427080	-1.335460
H	1.305830	-1.085970	-2.071920
C	3.994820	-1.235920	-2.451640
C	5.380150	-1.296010	-2.493800
H	3.408720	-1.171730	-3.382030
H	5.902520	-1.281150	-3.462700
H	-4.051350	-3.762810	2.215020
H	-3.846750	-3.484220	-0.641560
P	-0.581680	1.074160	0.139670
C	0.761960	1.944770	1.046820
C	2.069410	1.922670	0.512310
H	2.261820	1.434050	-0.453850
C	3.129240	2.507050	1.217300
H	4.143580	2.472170	0.792020
C	2.900560	3.118340	2.460880
H	3.735530	3.573280	3.015150
C	1.602780	3.147850	2.993650
H	1.413620	3.632060	3.963810
C	0.535930	2.564880	2.291900
H	-0.478130	2.600770	2.715910
C	-2.140290	1.802750	0.801630
C	-2.641300	1.289720	2.019990
H	-2.088260	0.489620	2.538910
C	-3.839110	1.782800	2.557440
H	-4.220670	1.373620	3.505010
C	-4.555190	2.781990	1.877000
C	-4.066430	3.287220	0.662640
H	-4.628950	4.063730	0.122280
H	-5.501800	3.160460	2.291350
C	-2.863600	2.802370	0.124140
H	-2.490730	3.196790	-0.832480
C	-0.443460	1.716830	-1.576830
C	0.007770	3.022370	-1.861230
H	0.326110	3.684900	-1.041980
C	0.061120	3.470020	-3.189770
H	0.417880	4.487910	-3.409150
C	-0.334090	2.620880	-4.236920
H	-0.285610	2.974090	-5.278300
C	-0.782280	1.320110	-3.956200
H	-1.085360	0.649620	-4.774470
C	-0.834560	0.865370	-2.630120
H	-1.167340	-0.159790	-2.394360

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]
0	Pd	-0.755040	-1.129240	0.201320	def2-QZVPP ECP Def2-ECP	(9s8p7d4f2g) / [7s5p4d4f2g]
1	O	-1.434500	-3.055730	1.393450	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
2	H	-1.405050	-2.865290	2.347350	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
3	B	-2.855520	-2.823160	0.952410	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
4	O	-3.794130	-2.841740	2.040850	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
5	O	-3.064980	-3.779560	-0.141210	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
6	O	-2.904550	-1.414300	0.346510	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
7	H	-3.354360	-0.811700	0.968490	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
8	O	-0.839700	-2.978500	-1.370400	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
9	H	-1.696820	-3.392770	-1.026540	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
10	H	-0.157270	-3.516520	-0.924210	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
11	H	1.463510	-1.231180	2.272290	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
12	H	3.940190	-1.410080	2.192390	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
13	C	1.978140	-1.252910	1.299340	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
14	C	3.361380	-1.345070	1.257030	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
15	H	6.062270	-1.464570	0.872290	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
16	C	1.216560	-1.165870	0.094720	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
17	C	4.062270	-1.337590	0.015280	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
18	C	5.484410	-1.399190	-0.063380	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
19	C	1.873930	-1.168030	-1.132000	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
20	C	3.297870	-1.253880	-1.206670	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
21	C	6.132410	-1.378300	-1.290220	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
22	H	7.231060	-1.427080	-1.335460	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
23	H	1.305830	-1.085970	-2.071920	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
24	C	3.994820	-1.235920	-2.451640	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
25	C	5.380150	-1.296010	-2.493800	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
26	H	3.408720	-1.171730	-3.382030	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
27	H	5.902520	-1.281150	-3.462700	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
28	H	-4.051350	-3.762810	2.215020	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
29	H	-3.846750	-3.484220	-0.641560	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
30	P	-0.581680	1.074160	0.139670	def2-QZVPP	(20s14p4d2f1g) / [9s6p4d2f1g]
31	C	0.761960	1.944770	1.046820	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
32	C	2.069410	1.922670	0.512310	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
33	H	2.261820	1.434050	-0.453850	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
34	C	3.129240	2.507050	1.217300	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
35	H	4.143580	2.472170	0.792020	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
36	C	2.900560	3.118340	2.460880	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
37	H	3.735530	3.573280	3.015150	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
38	C	1.602780	3.147850	2.993650	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
39	H	1.413620	3.632060	3.963810	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
40	C	0.535930	2.564880	2.291900	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
41	H	-0.478130	2.600770	2.715910	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
42	C	-2.140290	1.802750	0.801630	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
43	C	-2.641300	1.289720	2.019990	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
44	H	-2.088260	0.489620	2.538910	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
45	C	-3.839110	1.782800	2.557440	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
46	H	-4.220670	1.373620	3.505010	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
47	C	-4.555190	2.781990	1.877000	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
48	C	-4.066430	3.287220	0.662640	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
49	H	-4.628950	4.063730	0.122280	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
50	H	-5.501800	3.160460	2.291350	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
51	C	-2.863600	2.802370	0.124140	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
52	H	-2.490730	3.196790	-0.832480	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
53	C	-0.443460	1.716830	-1.576830	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
54	C	0.007770	3.022370	-1.861230	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
55	H	0.326110	3.684900	-1.041980	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
56	C	0.061120	3.470020	-3.189770	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
57	H	0.417880	4.487910	-3.409150	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
58	C	-0.334090	2.620880	-4.236920	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
59	H	-0.285610	2.974090	-5.278300	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
60	C	-0.782280	1.320110	-3.956200	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
61	H	-1.085360	0.649620	-4.774470	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
62	C	-0.834560	0.865370	-2.630120	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
63	H	-1.167340	-0.159790	-2.394360	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

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Atom1	Atom2	Distance
B4	O7	1.534407
B4	O5	1.437371
B4	O6	1.467848
C14	C17	1.427827
C14	C15	1.386952
C15	C18	1.425919
C17	C20	1.391755
C18	C19	1.425645
C18	C21	1.443772
C19	C22	1.387616

Showing 1 to 10 of 67 entries

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Solvation input


CPCM Dielectric	-0.01894856Eh
Parameters:
Epsilon	2.2099
Refrac	1.4224
Epsilon function type	CPCM
Radii (Å):
Pd	2.0200
O	2.2940
H	1.2000
B	1.9200
C	1.8500
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1949.27712553	Eh
Nuclear Repulsion	4487.71832770	Eh
Electronic Energy	-6436.99545323	Eh
One Electron Energy	-11656.37383056	Eh
Two Electron Energy	5219.37837733	Eh
Potential Energy	-3812.78746192	Eh
Kinetic Energy	1863.51033640	Eh
Virial Ratio	2.04602432
MP2 Energy	-1952.25546358	Eh
Dispersion correction	-0.064618346	Eh

Population analysis

Loewdin

Atom		Charge
1	Pd	-0.522148
2	O	0.749803
3	H	-0.306873
4	B	-1.876816
5	O	0.701106
6	O	0.745935
7	O	0.764107
8	H	-0.302596
9	O	0.765258
10	H	-0.347668

Mulliken atomic charges

Atom		Charge
1	Pd	0.492927
2	O	-0.648610
3	H	0.272814
4	B	0.831687
5	O	-0.643714
6	O	-0.661249
7	O	-0.660552
8	H	0.277102
9	O	-0.600591
10	H	0.317996

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.63597	-56.45908	0.17689
y	87.32798	-84.27403	3.05394
z	-14.42539	14.74275	0.31736
μ [Debye]			7.81724

Frontier orbitals

All Homo/Lumo range:

Show entries

No	Occ	E(eV)
132	2.0000	-8.5614
133	2.0000	-8.4856
134	2.0000	-7.9275
135	2.0000	-7.6284
136	2.0000	-6.9096
137	0.0000	0.3409
138	0.0000	0.6271
139	0.0000	0.6767
140	0.0000	0.8384
141	0.0000	1.0298

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Final results


Total Energy	-1949.27712553	Eh
CPCM Dielectric	-0.01894856	Eh
Nuclear Repulsion	4487.7183277	Eh
MP2 Energy	-1952.25546358	Eh
Dispersion correction	-0.064618346	Eh

Report data

This HTML file

Title:	/2c-pph3/2c-pph3-07-ts-c2-c3 2c-pph3-07-ts-c2-c3-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2086
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C28H28BO5PPd
Calculation type:	Single point
Method:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results