LLTgeom_F11_anglereference

Title:	LLTgeom_F11_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484934
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
LLTgeom_F11_anglereference
C	-1.566438	-1.033441	0.797135
H	-0.768941	-1.776927	0.960155
H	-2.299124	-1.498064	0.120070
C	-0.963905	0.202945	0.193471
C	-0.908497	1.337519	0.890788
H	-0.401905	2.227955	0.529991
C	-1.534983	1.543177	2.306843
H	-0.971929	2.308093	2.832752
H	-2.576351	1.853478	2.198416
C	-1.434554	0.203392	2.877657
C	-2.277268	-0.770538	2.174778
H	-2.421433	-1.713900	2.710498
H	-3.251912	-0.309469	1.965678
Au	-0.174525	0.067573	-1.709009
P	0.715953	-0.090133	-3.839000
C	-0.216750	0.827827	-5.103648
C	2.417651	0.540470	-3.976011
C	0.804348	-1.792414	-4.477081
H	-0.206962	-2.225354	-4.509099
H	1.238021	-1.801661	-5.489316
H	1.428172	-2.403161	-3.807022
H	-1.248809	0.448144	-5.146048
H	0.256641	0.711051	-6.091117
H	-0.244613	1.894936	-4.836040
H	2.439821	1.602342	-3.687731
H	2.785400	0.434810	-5.008690
H	3.073859	-0.022780	-3.295319
C	-0.456553	-0.168872	3.859662
C	-0.201649	-1.536534	4.126309
C	0.277951	0.822827	4.550223
C	0.776980	-1.885745	5.047503
H	-0.752672	-2.320354	3.606973
C	1.245246	0.460566	5.484657
H	0.100351	1.885402	4.386186
C	1.494872	-0.899536	5.727221
H	0.987117	-2.938698	5.250420
H	2.256892	-1.183013	6.460745
O	1.906502	1.448136	6.122735
H	2.547539	1.072026	6.745912

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	1.502034
C1	H2	1.102428
C1	H3	1.100509
C1	C11	1.572354
C4	C5	1.332884
C4	Au14	2.064189
C5	C7	1.562047
C5	H6	1.086134
C7	C10	1.459773
C7	H9	1.092012
C7	H8	1.085683
C10	C11	1.467224
C10	C28	1.435061
C11	H13	1.098289
C11	H12	1.094400
Au14	P15	2.314019
P15	C18	1.820088
P15	C17	1.819947
P15	C16	1.819868
C16	H24	1.100505
C16	H22	1.100501
C16	H23	1.101286
C17	H25	1.100531
C17	H26	1.101285
C17	H27	1.100546
C18	H20	1.101262
C18	H21	1.100521
C18	H19	1.100550
C28	C29	1.416537
C28	C30	1.414156
C29	C31	1.388619
C29	H32	1.089821
C30	H34	1.089732
C30	C33	1.392860
C31	C35	1.396422
C31	H36	1.092723
C33	O38	1.348962
C33	C35	1.403933
C35	H37	1.095030
O38	H39	0.969916

Solvation input


CPCM Dielectric	-0.07308246739634Eh
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	-1136.30723854734538	Eh
Nuclear Repulsion	1513.23631333430808	Eh
Electronic Energy	-2649.46319642926937	Eh
One Electron Energy	-4590.89707377363447	Eh
Two Electron Energy	1941.43387734436487	Eh
Potential Energy	-2174.73391882019314	Eh
Kinetic Energy	1038.42668027284753	Eh
Virial Ratio	2.09425851640174

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	24.395874462	-24.072090678	0.323783784
y	-12.351693681	11.391656127	-0.960037554
z	236.132774234	-233.630419104	2.502355130
μ [Debye]			6.862049293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.30723855	Eh
Dispersion correction	-0.10451469	Eh
Final Single Point Energy	-1136.41346318	Eh
CPCM Dielectric	-0.07308247	Eh
Nuclear Repulsion	1513.23631333	Eh
Zero point vibrational energy	0.32636486	Eh


Total enthalpy	-1136.06542065	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03256644	Eh
Rotational entropy	0.01669651	Eh
Translational entropy	0.02098647	Eh
Final entropy	0.07024942	Eh
Final Gibbs free energy	-1136.13567007	Eh

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