D12

Title:	D12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396211
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C18H25AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
D12
Au	-0.387061	-2.819924	0.154497
C	-1.140412	-0.910870	0.086089
C	-0.564256	0.181953	-0.437589
C	-0.001056	2.507648	-0.443110
C	-1.159577	1.580747	-0.449118
H	-1.662641	1.767294	-1.423484
C	0.799210	0.320508	-1.082740
H	0.707059	0.257824	-2.181289
H	1.508103	-0.455401	-0.763859
C	1.246433	1.732127	-0.685614
P	0.464069	-5.002396	0.248205
C	-0.679464	-6.283199	-0.361259
C	1.980023	-5.241373	-0.734236
H	-2.139870	-0.724540	0.514592
C	0.917273	-5.555297	1.924257
H	0.027419	-5.537523	2.570564
H	1.327937	-6.576165	1.900298
H	1.668572	-4.871840	2.346463
H	-1.602795	-6.267998	0.236169
H	-0.219316	-7.280614	-0.292486
H	-0.939156	-6.075033	-1.409585
H	1.772575	-5.015299	-1.790523
H	2.342043	-6.277234	-0.649614
H	2.761514	-4.554135	-0.378166
H	-1.910830	1.788152	0.326561
H	1.760493	1.713195	0.296676
H	1.937449	2.229186	-1.381178
C	-0.065966	3.897603	-0.232047
C	-1.310705	4.544458	0.008233
C	1.112427	4.697446	-0.250569
C	-1.366745	5.904626	0.213104
H	-2.234325	3.962991	0.028373
C	1.047961	6.055014	-0.037485
H	2.083286	4.231945	-0.430489
C	-0.193101	6.689692	0.198473
H	-2.329257	6.388780	0.392276
H	1.970711	6.639161	-0.052767
C	-0.301500	8.141489	0.431345
C	0.793229	8.893388	1.166966
C	0.614424	9.114858	-0.289086
H	-1.323083	8.486355	0.607992
H	1.657402	8.314528	1.505204
H	0.460467	9.667700	1.862635
H	0.154696	10.046466	-0.628330
H	1.352355	8.692275	-0.977017

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	C2	2.053462
Au1	P11	2.344438
C2	H14	1.103291
C2	C3	1.341811
C3	C5	1.520252
C3	C7	1.514746
C4	C28	1.407386
C4	C5	1.483696
C4	C10	1.488781
C5	H25	1.099580
C5	H6	1.112323
C7	H9	1.098294
C7	H8	1.104188
C7	C10	1.533097
C10	H26	1.108833
C10	H27	1.099263
P11	C15	1.822154
P11	C13	1.822201
P11	C12	1.821969
C12	H20	1.100592
C12	H21	1.099891
C12	H19	1.099860
C13	H23	1.100558
C13	H22	1.099948
C13	H24	1.099914
C15	H17	1.100632
C15	H18	1.099919
C15	H16	1.099940
C28	C29	1.423212
C28	C30	1.424325
C29	H32	1.091597
C29	C31	1.376652
C30	C33	1.375700
C30	H34	1.091618
C31	C35	1.412085
C31	H36	1.092217
C33	H37	1.092213
C33	C35	1.413763
C35	C38	1.474345
C38	H41	1.092597
C38	C39	1.518197
C38	C40	1.518349
C39	H43	1.092815
C39	H42	1.093745
C39	C40	1.483613
C40	H45	1.093786
C40	H44	1.092854

Solvation input


CPCM Dielectric	-0.07480580058005Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1177.15128247509756	Eh
Nuclear Repulsion	1650.84149509488020	Eh
Electronic Energy	-2827.90755187889545	Eh
One Electron Energy	-4916.71894462767887	Eh
Two Electron Energy	2088.81139274878342	Eh
Potential Energy	-2254.50607989417495	Eh
Kinetic Energy	1077.35479741907761	Eh
Virial Ratio	2.09263103046006
Dispersion correction	-0.018417455	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1177.15128248	Eh
Final Single Point Energy	-1177.17729959
CPCM Dielectric	-0.0748058	Eh
Nuclear Repulsion	1650.84149509	Eh
Zero point vibrational energy	0.38205262	Eh
Dispersion correction	-0.018417455	Eh


Total enthalpy	-1176.76647288	Eh
Final Gibbs free energy	-1176.83580234	Eh

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