D7

Title:	D7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396191
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H23AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
D7
Au	-0.376757	-2.476696	0.006680
C	-1.011539	-0.533917	-0.187491
C	-0.284590	0.538659	-0.535755
C	0.349673	2.840245	-0.375122
C	-0.807126	1.960320	-0.662023
H	-1.059247	2.175927	-1.724334
C	1.197587	0.626853	-0.836267
H	1.368214	0.569809	-1.925629
H	1.779877	-0.176714	-0.365728
C	1.588890	2.019592	-0.328740
P	0.319456	-4.704320	0.226826
C	-1.041556	-5.888505	0.481822
C	1.214321	-5.351295	-1.222846
H	-2.076100	-0.308665	-0.005362
C	1.448784	-5.002024	1.625674
H	0.952521	-4.719115	2.565589
H	1.738259	-6.062765	1.673133
H	2.351948	-4.385159	1.509317
H	-1.601487	-5.619327	1.389440
H	-0.651396	-6.912326	0.586160
H	-1.728413	-5.848491	-0.376309
H	0.567725	-5.295697	-2.110937
H	1.514701	-6.397383	-1.058748
H	2.111052	-4.741499	-1.406456
H	-1.711418	2.196315	-0.082435
H	1.852367	1.980635	0.748160
H	2.443291	2.493503	-0.832608
C	0.286683	4.235142	-0.168310
C	-0.956964	4.924974	-0.220133
C	1.462799	4.987051	0.097603
C	-1.018006	6.285457	-0.019929
H	-1.877416	4.375485	-0.425079
C	1.391394	6.347944	0.304029
H	2.433091	4.489286	0.142698
C	0.154529	7.025153	0.250725
H	-1.984941	6.788170	-0.072949
H	2.301171	6.916006	0.510632
C	0.141562	8.477711	0.478015
C	-0.950010	9.250925	0.522940
H	1.125672	8.934784	0.624820
H	-0.857200	10.325777	0.700178
H	-1.963201	8.859607	0.392641

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	2.344245
Au1	C2	2.053056
C2	H14	1.103268
C2	C3	1.341701
C3	C5	1.519904
C3	C7	1.514904
C4	C10	1.487038
C4	C28	1.411551
C4	C5	1.481474
C5	H25	1.099709
C5	H6	1.112904
C7	C10	1.533109
C7	H9	1.098266
C7	H8	1.104118
C10	H27	1.099307
C10	H26	1.109347
P11	C15	1.822302
P11	C13	1.822336
P11	C12	1.821996
C12	H20	1.100600
C12	H19	1.099886
C12	H21	1.099892
C13	H22	1.099947
C13	H24	1.099859
C13	H23	1.100662
C15	H17	1.100554
C15	H16	1.099888
C15	H18	1.099894
C28	C29	1.423099
C28	C30	1.421030
C29	C31	1.376489
C29	H32	1.091409
C30	H34	1.091453
C30	C33	1.378311
C31	C35	1.412530
C31	H36	1.091098
C33	H37	1.092279
C33	C35	1.411130
C35	C38	1.470290
C38	C39	1.338435
C38	H40	1.094961
C39	H41	1.093313
C39	H42	1.093921

Solvation input


CPCM Dielectric	-0.07653426194863Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1137.86800219357201	Eh
Nuclear Repulsion	1525.83960240146007	Eh
Electronic Energy	-2663.62300364106159	Eh
One Electron Energy	-4615.70872361725469	Eh
Two Electron Energy	1952.08571997619310	Eh
Potential Energy	-2176.57340097814176	Eh
Kinetic Energy	1038.70539878456952	Eh
Virial Ratio	2.09546749590889
Dispersion correction	-0.017084986	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1137.86800219	Eh
Final Single Point Energy	-1137.89792239
CPCM Dielectric	-0.07653426	Eh
Nuclear Repulsion	1525.8396024	Eh
Zero point vibrational energy	0.35258232	Eh
Dispersion correction	-0.017084986	Eh


Total enthalpy	-1137.51087394	Eh
Final Gibbs free energy	-1137.58032655	Eh

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