SP_TSFG17

Title:	SP_TSFG17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485044
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25AuO2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
SP_TSFG17
C	-1.522890	2.072526	-0.275588
H	-2.359677	1.602623	-0.790432
H	-1.485615	3.114106	-0.620617
C	-0.200676	1.420182	-0.611390
C	0.782985	1.697536	0.274657
H	1.730952	1.176125	0.322633
C	0.600272	2.837578	1.316179
H	1.519767	3.005850	1.863262
H	0.184056	3.738783	0.872243
C	-0.355394	1.921052	1.887115
C	-1.709537	1.972552	1.244540
H	-2.303114	1.096242	1.495127
H	-2.223355	2.846519	1.662467
Au	0.044061	0.214112	-2.255023
P	0.302785	-1.133493	-4.114298
C	0.342451	-0.214390	-5.674953
C	1.830110	-2.107243	-4.113265
C	-1.020181	-2.352227	-4.329790
H	-1.978267	-1.836821	-4.420356
H	-0.841444	-2.949098	-5.227295
H	-1.055290	-3.008150	-3.457849
H	-0.589529	0.341708	-5.792933
H	0.465640	-0.901400	-6.515505
H	1.173643	0.493127	-5.658385
H	2.689272	-1.435222	-4.068829
H	1.890585	-2.716276	-5.018296
H	1.846517	-2.756758	-3.235960
C	-0.051065	1.069698	3.020938
C	-0.751003	-0.141165	3.218834
C	0.917167	1.448433	3.948508
C	-0.480263	-0.943722	4.302992
H	-1.482153	-0.459872	2.490594
C	1.184460	0.656385	5.057402
H	1.450294	2.383803	3.838274
C	0.502449	-0.539207	5.246334
O	-1.082488	-2.128227	4.562675
H	1.925765	0.981206	5.774464
O	0.695108	-1.376043	6.276678
C	-2.081454	-2.564841	3.643231
C	1.675334	-1.015209	7.254770
H	-2.442265	-3.518100	4.026711
H	-2.910872	-1.852713	3.596724
H	-1.660042	-2.709564	2.643819
H	1.409226	-0.073913	7.742719
H	1.669902	-1.821203	7.986482
H	2.666734	-0.936745	6.801174

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C11	1.534803
C1	H3	1.097872
C1	H2	1.089076
C1	C4	1.512139
C4	Au14	2.053297
C4	C5	1.352625
C5	C7	1.554943
C5	H6	1.082965
C7	H9	1.087421
C7	H8	1.083091
C7	C10	1.441973
C10	C11	1.499753
C10	C28	1.450164
C11	H13	1.096581
C11	H12	1.087680
Au14	P15	2.310818
P15	C16	1.811620
P15	C17	1.811329
P15	C18	1.811626
C16	H24	1.091666
C16	H23	1.092559
C16	H22	1.091673
C17	H27	1.091697
C17	H25	1.091671
C17	H26	1.092547
C18	H21	1.091672
C18	H20	1.092574
C18	H19	1.091684
C28	C29	1.412539
C28	C30	1.393305
C29	C31	1.375789
C29	H32	1.080041
C30	H34	1.082263
C30	C33	1.388680
C31	O36	1.353943
C31	C35	1.421003
C33	H37	1.081305
C33	C35	1.389343
C35	O38	1.341276
O36	C39	1.426163
O38	C40	1.430982
C39	H43	1.094238
C39	H42	1.094177
C39	H41	1.089011
C40	H45	1.088604
C40	H46	1.093060
C40	H44	1.093136

Solvation input


CPCM Dielectric	-0.07162651710862Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1290.92582499389732	Eh
Nuclear Repulsion	1941.92085085997405	Eh
Electronic Energy	-3232.76931410433963	Eh
One Electron Energy	-5654.27604947638065	Eh
Two Electron Energy	2421.50673537204102	Eh
Potential Energy	-2487.08327688079362	Eh
Kinetic Energy	1196.15745188689630	Eh
Virial Ratio	2.07922733997728

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-5.704715442	5.804972594	0.100257151
y	-35.041066358	35.657491159	0.616424801
z	325.522018207	-325.675571967	-0.153553760
μ [Debye]			1.634693884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1290.92582499	Eh
Dispersion correction	-0.11545509	Eh
Final Single Point Energy	-1291.04128009	Eh
CPCM Dielectric	-0.07162652	Eh
Nuclear Repulsion	1941.92085086	Eh

Report data

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