D5

Title:	D5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396193
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
D5
Au	-0.374998	-2.204935	-0.029330
C	-1.041448	-0.275498	-0.247282
C	-0.316966	0.818720	-0.528953
C	0.263403	3.131146	-0.289793
C	-0.860454	2.231736	-0.667414
H	-1.068458	2.454818	-1.735630
C	1.179994	0.938492	-0.728123
H	1.422144	0.908587	-1.805159
H	1.743833	0.132891	-0.238459
C	1.513494	2.325360	-0.166086
P	0.367721	-4.413400	0.230305
C	-0.918421	-5.576147	0.790812
C	1.027873	-5.162421	-1.293826
H	-2.120806	-0.076552	-0.133554
C	1.710159	-4.605827	1.447620
H	1.364644	-4.260546	2.433124
H	2.022038	-5.658761	1.520944
H	2.572462	-3.992789	1.146824
H	-1.321766	-5.239168	1.757101
H	-0.504142	-6.589530	0.903680
H	-1.739953	-5.599918	0.059724
H	0.252901	-5.154570	-2.074207
H	1.348513	-6.199278	-1.110939
H	1.886916	-4.574805	-1.649458
H	-1.795849	2.432489	-0.125046
H	1.709764	2.264371	0.922737
H	2.390511	2.817345	-0.610163
C	0.165444	4.509606	-0.072873
C	-1.088281	5.184939	-0.190642
C	1.315054	5.285739	0.276740
C	-1.190364	6.535657	0.022345
H	-1.985673	4.622672	-0.455577
C	1.220459	6.634336	0.495692
H	2.288296	4.801173	0.373823
C	-0.034908	7.274082	0.368889
H	-2.151131	7.048858	-0.068741
H	2.091258	7.234836	0.764319
O	-0.072587	8.572285	0.586079
H	-0.973995	8.920994	0.481137

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	2.052897
Au1	P11	2.344432
C2	H14	1.103416
C2	C3	1.342209
C3	C5	1.520252
C3	C7	1.514894
C4	C10	1.492422
C4	C28	1.398857
C4	C5	1.488150
C5	H25	1.099740
C5	H6	1.110908
C7	H8	1.104327
C7	C10	1.533138
C7	H9	1.098489
C10	H27	1.099278
C10	H26	1.108051
P11	C15	1.822368
P11	C13	1.822034
P11	C12	1.822172
C12	H20	1.100596
C12	H19	1.099980
C12	H21	1.099986
C13	H22	1.099835
C13	H23	1.100604
C13	H24	1.099873
C15	H17	1.100598
C15	H16	1.099917
C15	H18	1.099936
C28	C29	1.428905
C28	C30	1.430460
C29	H32	1.091626
C29	C31	1.371212
C30	C33	1.369526
C30	H34	1.091526
C31	H36	1.093044
C31	C35	1.414370
C33	H37	1.091353
C33	C35	1.414673
C35	O38	1.316785
O38	H39	0.972187

Solvation input


CPCM Dielectric	-0.08036951271529Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1135.71625626875675	Eh
Nuclear Repulsion	1451.35790948799854	Eh
Electronic Energy	-2586.98633463990245	Eh
One Electron Energy	-4467.88149688389785	Eh
Two Electron Energy	1880.89516224399563	Eh
Potential Energy	-2172.64992136072169	Eh
Kinetic Energy	1036.93366509196494	Eh
Virial Ratio	2.09526413742969
Dispersion correction	-0.016097865	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1135.71625627	Eh
Final Single Point Energy	-1135.73370782
CPCM Dielectric	-0.08036951	Eh
Nuclear Repulsion	1451.35790949	Eh
Zero point vibrational energy	0.32469115	Eh
Dispersion correction	-0.016097865	Eh


Total enthalpy	-1135.38705689	Eh
Final Gibbs free energy	-1135.45580686	Eh

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