C7

Title:	C7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396218
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H23AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
C7
C	-2.752313	-1.142220	-0.862598
H	-2.050607	-1.707734	-0.231319
H	-3.313628	-1.887016	-1.448316
C	-1.993854	-0.321734	-1.818819
C	-1.538581	0.420367	-2.691267
H	-1.367200	1.045057	-3.560123
C	-3.489540	2.097939	0.523750
H	-3.063340	2.946801	1.065938
H	-4.291303	2.314385	-0.188578
C	-3.074543	0.840205	0.731331
C	-3.723126	-0.309205	-0.007461
H	-4.204158	-1.002336	0.701135
H	-4.521644	0.087096	-0.650792
Au	0.238822	0.034066	-1.428155
P	2.373925	-0.104566	-0.540071
C	3.605949	-0.624739	-1.767312
C	2.982765	1.464407	0.136594
C	2.474476	-1.317856	0.804193
H	2.218890	-2.314802	0.417526
H	3.493663	-1.334660	1.218160
H	1.760320	-1.051759	1.595256
H	3.326861	-1.605861	-2.177180
H	4.596341	-0.694796	-1.292885
H	3.646014	0.105765	-2.588003
H	3.053333	2.208709	-0.669638
H	3.976039	1.318738	0.586978
H	2.284400	1.834433	0.899575
C	-1.957074	0.535779	1.672625
C	-1.929049	-0.650570	2.419962
C	-0.893693	1.439403	1.841488
C	-0.888484	-0.915670	3.307573
H	-2.738196	-1.379232	2.324258
C	0.142330	1.176011	2.729399
H	-0.874984	2.365583	1.260818
C	0.172103	-0.014484	3.472709
H	-0.895874	-1.847183	3.881039
H	0.939728	1.913907	2.851466
C	1.287171	-0.355611	4.381896
C	2.511937	0.180830	4.356350
H	1.070361	-1.143416	5.113063
H	3.277013	-0.141455	5.068160
H	2.803828	0.946452	3.629651

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	C4	1.470652
C1	H2	1.100323
C1	C11	1.538717
C1	H3	1.101300
C4	C5	1.232539
C4	Au14	2.294353
C5	H6	1.083753
C5	Au14	2.214462
C7	H8	1.093701
C7	C10	1.340600
C7	H9	1.094113
C10	C28	1.492463
C10	C11	1.512487
C11	H13	1.099345
C11	H12	1.101785
Au14	P15	2.316587
P15	C17	1.813901
P15	C18	1.813623
P15	C16	1.815099
C16	H22	1.099310
C16	H23	1.100393
C16	H24	1.099443
C17	H26	1.100299
C17	H25	1.099534
C17	H27	1.098532
C18	H20	1.100179
C18	H19	1.099426
C18	H21	1.098457
C28	C30	1.405642
C28	C29	1.402399
C29	H32	1.093081
C29	C31	1.393164
C30	H34	1.093315
C30	C33	1.389642
C31	C35	1.401517
C31	H36	1.093908
C33	C35	1.403807
C33	H37	1.093268
C35	C38	1.478636
C38	H40	1.096471
C38	C39	1.337338
C39	H42	1.095203
C39	H41	1.093564

Solvation input


CPCM Dielectric	-0.07664416078596Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1137.86418516237677	Eh
Nuclear Repulsion	1730.90099620891260	Eh
Electronic Energy	-2868.68370299851949	Eh
One Electron Energy	-5023.26493363443751	Eh
Two Electron Energy	2154.58123063591802	Eh
Potential Energy	-2176.40540852288268	Eh
Kinetic Energy	1038.54122336050568	Eh
Virial Ratio	2.09563699501545
Dispersion correction	-0.025496921	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1137.86418516	Eh
Final Single Point Energy	-1137.89232393
CPCM Dielectric	-0.07664416	Eh
Nuclear Repulsion	1730.90099621	Eh
Zero point vibrational energy	0.35106634	Eh
Dispersion correction	-0.025496921	Eh


Total enthalpy	-1137.51719745	Eh
Final Gibbs free energy	-1137.59133848	Eh

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