G7

Title:	G7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484921
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H23AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
G7
C	-0.957107	2.144157	0.194642
H	-1.906516	2.057160	-0.335215
H	-0.494423	3.069777	-0.179130
C	-0.031215	1.035321	-0.172612
C	0.750619	0.675245	0.931231
H	1.320615	-0.241206	0.982261
C	1.368479	1.880599	1.730985
H	2.288382	1.579091	2.215459
H	1.392263	2.830639	1.212189
C	0.113866	1.359539	2.227340
C	-1.111561	2.106706	1.722477
H	-2.016145	1.559028	1.990572
H	-1.168292	3.100472	2.171241
Au	0.025033	0.144882	-2.000937
P	0.084263	-0.862648	-4.088441
C	1.321940	-0.143522	-5.196161
C	0.469969	-2.629791	-4.028741
C	-1.480980	-0.748926	-4.989812
H	-1.742421	0.301329	-5.131974
H	-1.390657	-1.237223	-5.962914
H	-2.269662	-1.233334	-4.411113
H	1.106967	0.916619	-5.342346
H	1.302770	-0.655982	-6.160812
H	2.312844	-0.244597	-4.749685
H	1.445964	-2.773215	-3.561437
H	0.484915	-3.044492	-5.039338
H	-0.285214	-3.146971	-3.433968
C	0.037454	0.549196	3.475521
C	-0.900510	-0.475343	3.586099
C	0.877925	0.809681	4.557071
C	-0.990483	-1.222248	4.750387
H	-1.557271	-0.696807	2.750922
C	0.784210	0.064906	5.722987
H	1.608007	1.608997	4.490308
C	-0.153153	-0.964107	5.839439
H	-1.720621	-2.022291	4.821533
H	1.450785	0.291397	6.547240
C	-0.297610	-1.787740	7.058530
C	0.363424	-1.629347	8.202108
H	-1.028325	-2.589779	6.980971
H	0.177916	-2.293099	9.039975
H	1.100267	-0.846198	8.350018

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	1.536079
C1	H3	1.100252
C1	H2	1.090731
C1	C4	1.490526
C4	Au14	2.034408
C4	C5	1.399782
C5	C7	1.572970
C5	C10	1.598002
C5	H6	1.080455
C7	H8	1.082517
C7	H9	1.082724
C7	C10	1.446349
C10	C11	1.521452
C10	C28	1.490118
C11	H13	1.091869
C11	H12	1.090916
Au14	P15	2.318685
P15	C17	1.809731
P15	C16	1.809981
P15	C18	1.809803
C16	H23	1.092490
C16	H24	1.091535
C16	H22	1.091550
C17	H25	1.091563
C17	H26	1.092477
C17	H27	1.091573
C18	H20	1.092483
C18	H21	1.091587
C18	H19	1.091603
C28	C29	1.393443
C28	C30	1.394272
C29	C31	1.386192
C29	H32	1.085312
C30	C33	1.386662
C30	H34	1.084612
C31	H36	1.085464
C31	C35	1.397781
C33	H37	1.083980
C33	C35	1.396810
C35	C38	1.478317
C38	H40	1.087762
C38	C39	1.330348
C39	H42	1.085420
C39	H41	1.084897

Solvation input


CPCM Dielectric	-0.07363522427928Eh
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

Total SCF energy

	Value	Units
Total Energy	-1139.16773924485778	Eh
Nuclear Repulsion	1590.44774589021381	Eh
Electronic Energy	-2729.53375278404656	Eh
One Electron Energy	-4745.03470250169357	Eh
Two Electron Energy	2015.50094971764725	Eh
Potential Energy	-2183.88454395174085	Eh
Kinetic Energy	1044.71680470688307	Eh
Virial Ratio	2.09040817005377

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.620215489	0.856474357	0.236258868
y	-21.498540526	21.988781853	0.490241327
z	286.300878378	-288.624766822	-2.323888444
μ [Debye]			6.066655944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1139.16773924	Eh
Dispersion correction	-0.11042225	Eh
Final Single Point Energy	-1139.27902009	Eh
CPCM Dielectric	-0.07363522	Eh
Nuclear Repulsion	1590.44774589	Eh
Zero point vibrational energy	0.35500493	Eh


Total enthalpy	-1138.9012374	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03460802	Eh
Rotational entropy	0.01684855	Eh
Translational entropy	0.02101804	Eh
Final entropy	0.07247461	Eh
Final Gibbs free energy	-1138.973712	Eh

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