D0

Title:	D0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396215
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
D0
Au	-0.368276	-1.870318	-0.024896
C	-1.032473	0.063742	-0.207549
C	-0.307253	1.161696	-0.468782
C	0.258127	3.472578	-0.213457
C	-0.853114	2.574824	-0.591855
H	-1.032583	2.815621	-1.664534
C	1.190020	1.291614	-0.660721
H	1.440763	1.263930	-1.735608
H	1.758138	0.493098	-0.165146
C	1.507346	2.681483	-0.098605
P	0.363405	-4.087736	0.181604
C	-0.983250	-5.310535	0.288173
C	1.395361	-4.662253	-1.205917
H	-2.112421	0.260664	-0.097710
C	1.378187	-4.405342	1.661583
H	0.797584	-4.164087	2.564119
H	1.688028	-5.460682	1.701191
H	2.273108	-3.766015	1.641490
H	-1.619439	-5.082411	1.155928
H	-0.576613	-6.327799	0.393898
H	-1.601389	-5.260388	-0.620118
H	0.829015	-4.584317	-2.145542
H	1.703318	-5.707991	-1.054411
H	2.291340	-4.029074	-1.284317
H	-1.802707	2.778813	-0.076151
H	1.680912	2.625929	0.996977
H	2.388671	3.186370	-0.518766
C	0.147938	4.870150	0.014533
C	-1.107854	5.520937	-0.104872
C	1.290622	5.635970	0.364586
C	-1.211130	6.883035	0.113987
H	-1.998015	4.949225	-0.372946
C	1.175968	6.996212	0.589473
H	2.265615	5.154814	0.459916
C	-0.071771	7.616827	0.461837
H	-2.177307	7.382251	0.018820
H	2.054918	7.583723	0.861447
H	-0.157982	8.692635	0.635995

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	P11	2.344129
Au1	C2	2.053073
C2	H14	1.103236
C2	C3	1.341525
C3	C5	1.519882
C3	C7	1.515106
C4	C28	1.420327
C4	C5	1.477838
C4	C10	1.483095
C5	H25	1.099677
C5	H6	1.113927
C7	H8	1.104093
C7	C10	1.532451
C7	H9	1.098171
C10	H27	1.099172
C10	H26	1.110636
P11	C15	1.822359
P11	C13	1.822146
P11	C12	1.822107
C12	H20	1.100617
C12	H19	1.099898
C12	H21	1.099820
C13	H23	1.100618
C13	H22	1.099871
C13	H24	1.099928
C15	H17	1.100597
C15	H16	1.099943
C15	H18	1.100012
C28	C29	1.419435
C28	C30	1.419417
C29	H32	1.091378
C29	C31	1.383429
C30	H34	1.091426
C30	C33	1.383466
C31	H36	1.091683
C31	C35	1.399139
C33	H37	1.091647
C33	C35	1.399395
C35	H38	1.093218

Solvation input


CPCM Dielectric	-0.07728729157690Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1060.55591558768447	Eh
Nuclear Repulsion	1336.57642964058005	Eh
Electronic Energy	-2397.04711104285161	Eh
One Electron Energy	-4135.89334885035623	Eh
Two Electron Energy	1738.84623780750485	Eh
Potential Energy	-2022.80237688046191	Eh
Kinetic Energy	962.24646129277733	Eh
Virial Ratio	2.10216660517808
Dispersion correction	-0.015425094	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1060.55591559	Eh
Final Single Point Energy	-1060.57192959
CPCM Dielectric	-0.07728729	Eh
Nuclear Repulsion	1336.57642964	Eh
Zero point vibrational energy	0.31947952	Eh
Dispersion correction	-0.015425094	Eh


Total enthalpy	-1060.23229124	Eh
Final Gibbs free energy	-1060.29906423	Eh

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