/2c-pph3/2c-pph3-03-c1 2c-pph3-03-c1-orcasp

JOB |

Atomic coordinates [Å]

61
/2c-pph3/2c-pph3-03-c1 2c-pph3-03-c1-orcasp
Pd	0.088270	-1.618350	0.163530
O	-1.418230	-2.670230	-0.573830
H	-2.262260	-2.207270	-0.406280
O	1.254810	-3.389450	0.245350
O	2.364520	-2.487990	-1.793350
H	0.876430	-3.968290	-0.447230
B	2.506990	-2.619070	-0.359130
O	3.728140	-3.302150	-0.038810
C	2.273710	-1.151100	0.372500
C	1.761100	-1.067480	1.697350
C	2.762190	0.074890	-0.217130
C	2.828620	1.250560	0.496570
C	2.409220	1.316980	1.870510
C	1.849350	0.142400	2.477970
C	1.478630	0.180040	3.847010
C	1.663060	1.333920	4.604290
C	2.213090	2.492610	4.005760
C	2.570450	2.485510	2.660310
H	3.121770	0.027980	-1.256160
H	3.238900	2.162980	0.034350
H	1.531360	-1.994170	2.251710
H	2.355890	3.403390	4.607150
H	2.994200	3.387400	2.191960
H	1.056540	-0.728600	4.305030
H	1.386840	1.345440	5.669710
H	3.792650	-3.450720	0.918930
H	3.033040	-3.060330	-2.208630
P	-0.921360	0.288430	-0.452780
C	-0.671740	1.763870	0.601030
C	-0.982580	1.642910	1.973130
C	-0.904340	2.760440	2.813710
H	-1.151240	2.657360	3.880240
C	-0.479200	3.996700	2.301810
H	-0.407360	4.871300	2.965760
C	-0.117910	4.107810	0.951010
H	0.242280	5.068330	0.552320
H	-1.277410	0.664310	2.382520
C	-0.211980	2.996770	0.099220
H	0.074400	3.089150	-0.957710
C	-0.420170	0.742040	-2.161190
C	0.583920	0.014700	-2.829740
H	1.093260	-0.840860	-2.352680
C	0.929620	0.364990	-4.146000
H	1.712060	-0.211590	-4.662210
C	0.283000	1.425480	-4.796580
H	0.559740	1.693200	-5.827910
C	-0.733460	2.137510	-4.136080
H	-1.257170	2.959370	-4.647650
C	-1.091940	1.793280	-2.826280
H	-1.907710	2.333760	-2.321750
C	-2.757490	0.171120	-0.638520
C	-3.255150	-0.580920	-1.729710
H	-2.554730	-1.040780	-2.441720
C	-4.637800	-0.736350	-1.903510
H	-5.013680	-1.323870	-2.754650
C	-5.536400	-0.145190	-1.000870
C	-5.046490	0.608090	0.076670
H	-5.744690	1.084160	0.781730
H	-6.620990	-0.267730	-1.141400
C	-3.663880	0.765870	0.260920
H	-3.293800	1.370490	1.101010

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]
0	Pd	0.088270	-1.618350	0.163530	def2-QZVPP ECP Def2-ECP	(9s8p7d4f2g) / [7s5p4d4f2g]
1	O	-1.418230	-2.670230	-0.573830	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
2	H	-2.262260	-2.207270	-0.406280	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
3	O	1.254810	-3.389450	0.245350	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
4	O	2.364520	-2.487990	-1.793350	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
5	H	0.876430	-3.968290	-0.447230	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
6	B	2.506990	-2.619070	-0.359130	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
7	O	3.728140	-3.302150	-0.038810	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
8	C	2.273710	-1.151100	0.372500	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
9	C	1.761100	-1.067480	1.697350	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
10	C	2.762190	0.074890	-0.217130	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
11	C	2.828620	1.250560	0.496570	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
12	C	2.409220	1.316980	1.870510	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
13	C	1.849350	0.142400	2.477970	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
14	C	1.478630	0.180040	3.847010	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
15	C	1.663060	1.333920	4.604290	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
16	C	2.213090	2.492610	4.005760	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
17	C	2.570450	2.485510	2.660310	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
18	H	3.121770	0.027980	-1.256160	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
19	H	3.238900	2.162980	0.034350	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
20	H	1.531360	-1.994170	2.251710	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
21	H	2.355890	3.403390	4.607150	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
22	H	2.994200	3.387400	2.191960	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
23	H	1.056540	-0.728600	4.305030	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
24	H	1.386840	1.345440	5.669710	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
25	H	3.792650	-3.450720	0.918930	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
26	H	3.033040	-3.060330	-2.208630	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
27	P	-0.921360	0.288430	-0.452780	def2-QZVPP	(20s14p4d2f1g) / [9s6p4d2f1g]
28	C	-0.671740	1.763870	0.601030	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
29	C	-0.982580	1.642910	1.973130	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
30	C	-0.904340	2.760440	2.813710	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
31	H	-1.151240	2.657360	3.880240	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
32	C	-0.479200	3.996700	2.301810	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
33	H	-0.407360	4.871300	2.965760	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
34	C	-0.117910	4.107810	0.951010	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
35	H	0.242280	5.068330	0.552320	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
36	H	-1.277410	0.664310	2.382520	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
37	C	-0.211980	2.996770	0.099220	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
38	H	0.074400	3.089150	-0.957710	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
39	C	-0.420170	0.742040	-2.161190	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
40	C	0.583920	0.014700	-2.829740	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
41	H	1.093260	-0.840860	-2.352680	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
42	C	0.929620	0.364990	-4.146000	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
43	H	1.712060	-0.211590	-4.662210	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
44	C	0.283000	1.425480	-4.796580	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
45	H	0.559740	1.693200	-5.827910	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
46	C	-0.733460	2.137510	-4.136080	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
47	H	-1.257170	2.959370	-4.647650	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
48	C	-1.091940	1.793280	-2.826280	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
49	H	-1.907710	2.333760	-2.321750	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
50	C	-2.757490	0.171120	-0.638520	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
51	C	-3.255150	-0.580920	-1.729710	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
52	H	-2.554730	-1.040780	-2.441720	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
53	C	-4.637800	-0.736350	-1.903510	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
54	H	-5.013680	-1.323870	-2.754650	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
55	C	-5.536400	-0.145190	-1.000870	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
56	C	-5.046490	0.608090	0.076670	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
57	H	-5.744690	1.084160	0.781730	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
58	H	-6.620990	-0.267730	-1.141400	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]
59	C	-3.663880	0.765870	0.260920	def2-QZVPP	(15s8p3d2f1g) / [7s4p3d2f1g]
60	H	-3.293800	1.370490	1.101010	def2-QZVPP	(7s3p2d1f) / [4s3p2d1f]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Show entries

Search:

Atom1	Atom2	Distance
B7	O8	1.435413
B7	C9	1.656695
C10	H21	1.104015
C10	C14	1.442555
C11	C12	1.376946
C11	H19	1.100492
C12	C13	1.438061
C12	H20	1.102038
C13	C14	1.436001
C13	C18	1.419592

Showing 1 to 10 of 67 entries

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Solvation input


CPCM Dielectric	-0.01986213Eh
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	-1872.95601599	Eh
Nuclear Repulsion	4361.21738575	Eh
Electronic Energy	-6234.17340173	Eh
One Electron Energy	-11297.76953083	Eh
Two Electron Energy	5063.59612910	Eh
Potential Energy	-3660.30553311	Eh
Kinetic Energy	1787.34951712	Eh
Virial Ratio	2.04789578
MP2 Energy	-1875.82255875	Eh
Dispersion correction	-0.065738384	Eh

Population analysis

Loewdin

Atom		Charge
1	Pd	-0.531831
2	O	0.321692
3	H	-0.441462
4	O	0.746422
5	O	0.739918
6	H	-0.285661
7	B	-1.608523
8	O	0.716961
9	C	0.037465
10	C	0.138609

Mulliken atomic charges

Atom		Charge
1	Pd	1.027143
2	O	-0.744681
3	H	0.210604
4	O	-0.664822
5	O	-0.656532
6	H	0.284177
7	B	0.850702
8	O	-0.639087
9	C	-0.294500
10	C	-0.190822

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.82496	8.16121	-1.66375
y	125.55078	-121.75400	3.79679
z	-8.35429	9.14299	0.78870
μ [Debye]			10.72557

Frontier orbitals

All Homo/Lumo range:

Show entries

No	Occ	E(eV)
127	2.0000	-8.5557
128	2.0000	-8.4746
129	2.0000	-8.2597
130	2.0000	-7.8583
131	2.0000	-7.4239
132	0.0000	-0.0079
133	0.0000	0.2267
134	0.0000	0.6091
135	0.0000	0.7768
136	0.0000	0.8980

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Final results


Total Energy	-1872.95601599	Eh
CPCM Dielectric	-0.01986213	Eh
Nuclear Repulsion	4361.21738575	Eh
MP2 Energy	-1875.82255875	Eh
Dispersion correction	-0.065738384	Eh

Report data

This HTML file

Title:	/2c-pph3/2c-pph3-03-c1 2c-pph3-03-c1-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2094
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C28H26BO4PPd
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