C1

Title:	C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396239
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
C1
C	-2.785996	-1.188499	0.366241
H	-1.895970	-1.755169	0.678575
H	-3.546278	-1.933396	0.083506
C	-2.471284	-0.414603	-0.843530
C	-2.405051	0.279364	-1.859929
H	-2.597663	0.863377	-2.752293
C	-2.838681	2.101691	1.808519
H	-2.218911	2.950348	2.111876
H	-3.846357	2.326922	1.446632
C	-2.404999	0.835934	1.895516
C	-3.317126	-0.307375	1.510126
H	-3.492227	-0.969646	2.372935
H	-4.297052	0.100161	1.223475
Au	-0.271626	-0.009367	-1.346634
P	2.043786	-0.069381	-1.372093
C	2.692337	-0.578050	-2.989197
C	2.821057	1.528614	-1.009506
C	2.719286	-1.251081	-0.172728
H	2.348462	-2.260472	-0.401004
H	3.818468	-1.243986	-0.221784
H	2.395790	-0.972743	0.840216
H	2.308600	-1.575918	-3.245336
H	3.791836	-0.606376	-2.957289
H	2.368558	0.136603	-3.759327
H	2.495552	2.273009	-1.750061
H	3.916093	1.428359	-1.047652
H	2.519365	1.866633	-0.008423
C	-1.022081	0.514238	2.357789
C	-0.735757	-0.677832	3.040847
C	0.042603	1.399539	2.126221
C	0.552312	-0.959428	3.491181
H	-1.531219	-1.400382	3.241289
C	1.326827	1.118966	2.586353
H	-0.132862	2.321723	1.565610
C	1.608625	-0.064731	3.279875
H	0.738825	-1.897399	4.022727
H	2.132490	1.834064	2.393830
C	2.995190	-0.364755	3.783746
H	3.089348	-0.104885	4.850986
H	3.234814	-1.434301	3.688624
H	3.755898	0.210559	3.236459

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	1.538490
C1	C4	1.470206
C1	H3	1.101290
C1	H2	1.100370
C4	Au14	2.292559
C4	C5	1.232495
C5	H6	1.083736
C5	Au14	2.213219
C7	H8	1.093782
C7	C10	1.340817
C7	H9	1.094122
C10	C28	1.493200
C10	C11	1.512500
C11	H13	1.099322
C11	H12	1.101682
Au14	P15	2.316330
P15	C17	1.813617
P15	C18	1.814164
P15	C16	1.815045
C16	H23	1.100327
C16	H22	1.099364
C16	H24	1.099392
C17	H27	1.098837
C17	H26	1.100277
C17	H25	1.099318
C18	H21	1.099171
C18	H20	1.100299
C18	H19	1.099314
C28	C30	1.403899
C28	C29	1.403417
C29	C31	1.393276
C29	H32	1.093168
C30	H34	1.093387
C30	C33	1.392722
C31	H36	1.094129
C31	C35	1.400332
C33	H37	1.094314
C33	C35	1.400543
C35	C38	1.505478
C38	H39	1.102452
C38	H40	1.100180
C38	H41	1.099630

Solvation input


CPCM Dielectric	-0.07365555767083Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1099.82561083533369	Eh
Nuclear Repulsion	1641.31151061626065	Eh
Electronic Energy	-2741.05860441144569	Eh
One Electron Energy	-4794.17747471699022	Eh
Two Electron Energy	2053.11887030554453	Eh
Potential Energy	-2100.77529583886871	Eh
Kinetic Energy	1000.94968500353491	Eh
Virial Ratio	2.09878211393957
Dispersion correction	-0.024005221	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1099.82561084	Eh
Final Single Point Energy	-1099.84958226
CPCM Dielectric	-0.07365556	Eh
Nuclear Repulsion	1641.31151062	Eh
Zero point vibrational energy	0.34530931	Eh
Dispersion correction	-0.024005221	Eh


Total enthalpy	-1099.48167382	Eh
Final Gibbs free energy	-1099.55288311	Eh

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