SP_G23

Title:	SP_G23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485007
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25FAuNP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
SP_G23
C	-1.215957	2.179270	-0.429572
H	-2.141423	1.918639	-0.944529
H	-0.884244	3.127030	-0.879225
C	-0.142863	1.182994	-0.709619
C	0.682432	1.034476	0.409693
H	1.375972	0.215103	0.532585
C	1.113317	2.372652	1.112594
H	2.063430	2.245009	1.615242
H	1.003828	3.273041	0.521366
C	-0.057562	1.721537	1.655081
C	-1.372722	2.243947	1.096996
H	-2.193033	1.597948	1.412941
H	-1.571624	3.252602	1.464887
Au	0.036489	0.148026	-2.452328
P	0.237841	-1.022545	-4.443507
C	1.242963	-0.161343	-5.678254
C	1.009264	-2.648646	-4.254080
C	-1.345419	-1.341666	-5.260057
H	-1.838751	-0.393093	-5.480028
H	-1.183707	-1.892971	-6.189228
H	-1.985176	-1.926342	-4.596413
H	0.793502	0.808028	-5.901476
H	1.301583	-0.755465	-6.593194
H	2.247609	-0.001821	-5.282339
H	2.010296	-2.529251	-3.835396
H	1.076720	-3.147421	-5.223687
H	0.412176	-3.257034	-3.572268
C	-0.023884	1.008232	2.960733
C	-0.845288	-0.103372	3.165056
C	0.781258	1.436002	4.006990
C	-0.830734	-0.744497	4.379225
H	-1.506210	-0.468833	2.386750
C	0.790475	0.763925	5.226036
H	1.413887	2.307377	3.880947
C	-0.010892	-0.357233	5.450945
F	-1.681001	-1.788754	4.551704
H	1.436380	1.124301	6.015677
N	-0.066362	-1.047858	6.672558
C	0.314153	-2.461012	6.602699
C	0.574843	-0.390170	7.801932
H	1.399015	-2.575844	6.464202
H	0.031008	-2.948792	7.537543
H	-0.197396	-2.963359	5.785052
H	0.319631	-0.943684	8.707449
H	1.670984	-0.362856	7.715462
H	0.203147	0.630491	7.906351

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	1.535958
C1	H3	1.100214
C1	H2	1.090686
C1	C4	1.490813
C4	Au14	2.034788
C4	C5	1.398581
C5	C7	1.571765
C5	H6	1.080496
C5	C10	1.603320
C7	H8	1.082434
C7	H9	1.082700
C7	C10	1.445407
C10	C11	1.521189
C10	C28	1.488175
C11	H13	1.091921
C11	H12	1.090892
Au14	P15	2.318528
P15	C16	1.810121
P15	C17	1.809746
P15	C18	1.809780
C16	H24	1.091563
C16	H23	1.092489
C16	H22	1.091569
C17	H27	1.091567
C17	H26	1.092458
C17	H25	1.091612
C18	H20	1.092450
C18	H19	1.091583
C18	H21	1.091585
C28	C29	1.397181
C28	C30	1.387766
C29	C31	1.373120
C29	H32	1.084500
C30	H34	1.084159
C30	C33	1.392065
C31	F36	1.357636
C31	C35	1.403816
C33	H37	1.081941
C33	C35	1.396341
C35	N38	1.404414
N38	C40	1.455741
N38	C39	1.465154
C39	H41	1.099679
C39	H42	1.091803
C39	H43	1.087466
C40	H45	1.099886
C40	H44	1.091546
C40	H46	1.091242

Solvation input


CPCM Dielectric	-0.07426047758222Eh
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
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1295.08929702065620	Eh
Nuclear Repulsion	1923.67484699007423	Eh
Electronic Energy	-3218.68222015652191	Eh
One Electron Energy	-5624.03022245029297	Eh
Two Electron Energy	2405.34800229377106	Eh
Potential Energy	-2495.42421375616595	Eh
Kinetic Energy	1200.33491673550975	Eh
Virial Ratio	2.07893995164520

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.517937943	1.658737843	1.140799899
y	-19.414913251	20.294159362	0.879246111
z	355.083307112	-357.845360172	-2.762053061
μ [Debye]			7.917786547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.08929702	Eh
Dispersion correction	-0.11712158	Eh
Final Single Point Energy	-1295.2064186	Eh
CPCM Dielectric	-0.07426048	Eh
Nuclear Repulsion	1923.67484699	Eh

Report data

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