/9g-pet3/9g-pet3-13-t1 9g-pet3-13-t1-orcasp

Title:	/9g-pet3/9g-pet3-13-t1 9g-pet3-13-t1-orcasp
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/334
Program:	Orca 5.0.3 - RELEASE
Author:	Ser, Cher Tian
Formula:	C16H26BO4PPd
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
/9g-pet3/9g-pet3-13-t1 9g-pet3-13-t1-orcasp
Pd	-0.027120	-0.105470	0.480830
O	-0.571820	1.789020	0.293180
H	-1.546990	1.749380	0.211540
O	0.476980	-2.125000	0.743230
O	-0.846190	-4.005500	-0.254260
H	1.381000	-2.356100	0.452330
B	-0.426170	-2.653430	-0.472630
O	0.426730	-2.568920	-1.644930
C	-1.602390	-1.501280	-0.454990
C	-2.165890	-1.003360	0.752210
C	-2.109800	-0.963180	-1.691590
C	-3.110790	-0.015470	-1.717060
C	-3.681310	0.502690	-0.505470
C	-3.212090	-0.010100	0.754650
C	-3.783720	0.487470	1.956130
C	-4.779990	1.457470	1.923280
C	-5.241180	1.965890	0.682850
C	-4.700900	1.495550	-0.508460
H	-1.658190	-1.335900	-2.623950
H	-3.485540	0.377000	-2.676380
H	-1.922710	-1.483920	1.716270
H	-6.028110	2.734990	0.665670
H	-5.055730	1.886340	-1.475070
H	-3.416980	0.095100	2.917600
H	-5.211760	1.834520	2.862770
H	-1.555150	-4.040580	0.408600
H	0.404860	-3.439650	-2.078090
P	2.078490	0.618200	0.087660
C	2.550450	0.108700	-1.626330
C	1.623560	0.670640	-2.704580
H	1.947470	0.321470	-3.705260
H	1.612180	1.778760	-2.718150
H	0.588350	0.314140	-2.537400
C	3.386470	-0.151880	1.157890
C	2.959220	-0.368800	2.612300
H	3.777290	-0.838170	3.195120
H	2.690820	0.583750	3.108650
H	2.070440	-1.028810	2.663680
C	2.309400	2.442810	0.157260
C	2.159780	3.039440	1.557140
H	2.958080	2.700720	2.248020
H	1.172820	2.764810	1.977740
H	2.212720	4.145650	1.508620
H	3.613630	0.392190	-1.790990
H	2.474530	-1.000000	-1.626640
H	4.296630	0.482110	1.081270
H	3.642460	-1.120400	0.676610
H	1.510190	2.838130	-0.502060
H	3.296140	2.674340	-0.300260

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Pd1	C10	2.335421
Pd1	C9	2.303371
Pd1	O2	1.980152
Pd1	O4	2.097969
Pd1	P28	2.260945
O2	H3	0.979384
O4	H6	0.977385
O4	B7	1.604130
O5	H26	0.971205
O5	B7	1.432549
B7	O8	1.452194
B7	C9	1.646589
O8	H27	0.972768
C9	C11	1.440901
C9	C10	1.422248
C10	H21	1.104303
C10	C14	1.442604
C11	C12	1.378689
C11	H19	1.100985
C12	C13	1.435943
C12	H20	1.102164
C13	C18	1.423146
C13	C14	1.439105
C14	C15	1.420525
C15	H24	1.101307
C15	C16	1.390875
C16	H25	1.100561
C16	C17	1.417693
C17	H22	1.100486
C17	C18	1.390087
C18	H23	1.101343
P28	C39	1.840480
P28	C29	1.849351
P28	C34	1.857210
C29	H45	1.111296
C29	H44	1.112579
C29	C30	1.528897
C30	H32	1.108262
C30	H33	1.107565
C30	H31	1.108241
C34	H46	1.111848
C34	H47	1.111392
C34	C35	1.531308
C35	H36	1.108705
C35	H38	1.108234
C35	H37	1.107137
C39	C40	1.529058
C39	H49	1.112019
C39	H48	1.108926
C40	H43	1.108538
C40	H42	1.107437
C40	H41	1.108751

Solvation input


CPCM Dielectric	-0.01416086Eh
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	-1417.04917602	Eh
Nuclear Repulsion	2531.44368586	Eh
Electronic Energy	-3948.49286188	Eh
One Electron Energy	-7032.58081713	Eh
Two Electron Energy	3084.08795525	Eh
Potential Energy	-2750.46589936	Eh
Kinetic Energy	1333.41672334	Eh
Virial Ratio	2.06272042
MP2 Energy	-1419.12472549	Eh
Dispersion correction	-0.042755852	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.25644	9.56715	1.31071
y	16.45303	-15.39179	1.06124
z	-21.46941	21.79224	0.32283
μ [Debye]			4.36452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1417.04917602	Eh
CPCM Dielectric	-0.01416086	Eh
Nuclear Repulsion	2531.44368586	Eh
MP2 Energy	-1419.12472549	Eh
Dispersion correction	-0.042755852	Eh

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