G13

Title:	G13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484904
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H21AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
G13
C	-2.149230	-0.737506	0.291381
H	-2.261639	-1.649507	-0.296791
H	-2.994965	-0.096501	0.001131
C	-0.913730	-0.001976	-0.097111
C	-0.342805	0.604905	1.030635
H	0.666640	0.989505	1.052079
C	-1.364733	1.389033	1.934220
H	-0.868432	2.202847	2.447203
H	-2.320038	1.622520	1.481747
C	-1.064505	0.026735	2.322748
C	-2.060379	-0.999314	1.802795
H	-1.683756	-2.007098	1.983901
H	-3.021251	-0.897297	2.310941
Au	-0.152945	0.063971	-1.981967
P	0.709993	0.148844	-4.132826
C	-0.133301	1.350099	-5.191865
C	2.459482	0.606847	-4.194101
C	0.599898	-1.425455	-5.018379
H	-0.445882	-1.730250	-5.088800
H	1.017843	-1.320848	-6.022333
H	1.154230	-2.190092	-4.471023
H	-1.191307	1.091763	-5.264698
H	0.312588	1.346567	-6.189200
H	-0.042203	2.346587	-4.755771
H	2.593751	1.590544	-3.740395
H	2.804391	0.633103	-5.230323
H	3.046355	-0.123134	-3.633508
C	-0.221174	-0.283082	3.512980
C	0.616771	-1.398094	3.500016
C	-0.266774	0.509979	4.654387
C	1.400654	-1.714597	4.603785
H	0.662716	-2.019610	2.611453
C	0.515591	0.194234	5.762503
H	-0.918822	1.377168	4.692798
C	1.352893	-0.919270	5.738864
H	2.050393	-2.582015	4.572963
C	0.436013	1.063665	6.960758
H	1.957110	-1.150587	6.608750
O	1.070996	0.886765	7.977181
H	-0.262671	1.916827	6.872757

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	1.536493
C1	C4	1.489426
C1	H3	1.100182
C1	H2	1.091021
C4	Au14	2.033673
C4	C5	1.402167
C5	C7	1.573423
C5	C10	1.588927
C5	H6	1.080443
C7	H8	1.082478
C7	H9	1.082523
C7	C10	1.448084
C10	C11	1.521477
C10	C28	1.491257
C11	H13	1.091739
C11	H12	1.090996
Au14	P15	2.319064
P15	C17	1.809484
P15	C18	1.809625
P15	C16	1.809896
C16	H24	1.091543
C16	H22	1.091521
C16	H23	1.092477
C17	H27	1.091584
C17	H25	1.091576
C17	H26	1.092432
C18	H20	1.092495
C18	H21	1.091582
C18	H19	1.091565
C28	C30	1.390624
C28	C29	1.394837
C29	C31	1.390307
C29	H32	1.085328
C30	H34	1.085661
C30	C33	1.392735
C31	C35	1.386806
C31	H36	1.084216
C33	C37	1.482585
C33	C35	1.393386
C35	H38	1.084107
C37	O39	1.211451
C37	H40	1.106250

Solvation input


CPCM Dielectric	-0.08134918883075Eh
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	-1175.10135074431878	Eh
Nuclear Repulsion	1597.79951331305119	Eh
Electronic Energy	-2772.81212881761985	Eh
One Electron Energy	-4809.90381928753231	Eh
Two Electron Energy	2037.09169046991224	Eh
Potential Energy	-2255.75388060133355	Eh
Kinetic Energy	1080.65252985701477	Eh
Virial Ratio	2.08739980546735

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	21.311070212	-22.335997009	-1.024926797
y	-7.481004231	7.592395215	0.111390984
z	271.866492728	-275.832044732	-3.965552004
μ [Debye]			10.414700727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1175.10135074	Eh
Dispersion correction	-0.1070556	Eh
Final Single Point Energy	-1175.20922058	Eh
CPCM Dielectric	-0.08134919	Eh
Nuclear Repulsion	1597.79951331	Eh
Zero point vibrational energy	0.33102417	Eh


Total enthalpy	-1174.85573667	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03423518	Eh
Rotational entropy	0.01681366	Eh
Translational entropy	0.02102416	Eh
Final entropy	0.072073	Eh
Final Gibbs free energy	-1174.92780967	Eh

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