TSEF12

Title:	TSEF12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485070
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C18H25AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
TSEF12
Au	-0.138433	-2.105745	0.129345
C	0.878798	-0.060718	1.570715
C	-0.310797	-0.318318	1.240538
C	-0.020425	2.159198	2.328106
C	1.048397	1.661325	2.997005
H	0.902447	0.994335	3.838861
C	-1.572797	0.430068	1.454853
H	-2.390935	-0.228891	1.747188
H	-1.851857	0.897715	0.506760
C	-1.345740	1.516721	2.550772
P	-0.087688	-4.032032	-1.109508
C	0.906216	-3.889638	-2.613827
C	0.595507	-5.449668	-0.217962
H	1.943847	-0.200733	1.552141
C	-1.725519	-4.559697	-1.665763
H	-2.172179	-3.774111	-2.277844
H	-1.640956	-5.476821	-2.253378
H	-2.364026	-4.739243	-0.798977
H	0.501207	-3.095247	-3.243284
H	0.890055	-4.834349	-3.162388
H	1.934853	-3.640271	-2.347380
H	1.620603	-5.229016	0.085011
H	0.586784	-6.333043	-0.860826
H	-0.003367	-5.641713	0.674065
H	2.048141	2.051126	2.842601
H	-2.171614	2.225520	2.493398
H	-1.363892	1.034946	3.528575
C	0.123075	3.163779	1.247854
C	-0.914218	4.049746	0.945304
C	1.297955	3.249606	0.496430
C	-0.775578	4.997350	-0.057599
H	-1.837880	4.020743	1.510981
C	1.429502	4.189569	-0.512950
H	2.111979	2.558585	0.683956
C	0.398140	5.083712	-0.807983
H	-1.599259	5.675780	-0.252565
H	2.347962	4.228393	-1.090190
C	0.578625	6.078540	-1.898852
C	-0.580544	6.471535	-2.782742
C	-0.033155	7.454655	-1.796753
H	1.546523	6.025621	-2.383637
H	-1.540506	6.017221	-2.565733
H	-0.371623	6.628666	-3.834221
H	0.551707	8.286042	-2.171766
H	-0.622595	7.667201	-0.912367

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	C3	2.111718
Au1	P11	2.290832
C2	H14	1.074374
C2	C3	1.261155
C3	C7	1.482787
C4	C5	1.355612
C4	C28	1.482133
C4	C10	1.489569
C5	H25	1.084100
C5	H6	1.083927
C7	C10	1.559938
C7	H9	1.093366
C7	H8	1.090430
C10	H26	1.089842
C10	H27	1.090200
P11	C15	1.808408
P11	C13	1.808674
P11	C12	1.808617
C12	H20	1.092547
C12	H21	1.091454
C12	H19	1.091469
C13	H24	1.091441
C13	H22	1.091468
C13	H23	1.092567
C15	H17	1.092501
C15	H16	1.091464
C15	H18	1.091442
C28	C30	1.397264
C28	C29	1.397301
C29	C31	1.386719
C29	H32	1.083505
C30	C33	1.385526
C30	H34	1.084118
C31	H36	1.084772
C31	C35	1.395761
C33	H37	1.085487
C33	C35	1.396511
C35	C38	1.487364
C38	H41	1.083810
C38	C39	1.509761
C38	C40	1.509434
C39	C40	1.496106
C39	H43	1.083488
C39	H42	1.083984
C40	H45	1.083861
C40	H44	1.083468

Solvation input


CPCM Dielectric	-0.07322530570710Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1178.46954785026105	Eh
Nuclear Repulsion	1719.23294052250117	Eh
Electronic Energy	-2897.62032593353933	Eh
One Electron Energy	-5054.52450254271207	Eh
Two Electron Energy	2156.90417660917274	Eh
Potential Energy	-2262.29887315100996	Eh
Kinetic Energy	1083.82932530074891	Eh
Virial Ratio	2.08732022684776

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	9.062147935	-8.909101268	0.153046667
y	309.466068757	-311.819039128	-2.352970370
z	-23.280968129	23.218604102	-0.062364028
μ [Debye]			5.995509436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1178.46954785	Eh
Dispersion correction	-0.11919214	Eh
Final Single Point Energy	-1178.5896592	Eh
CPCM Dielectric	-0.07322531	Eh
Nuclear Repulsion	1719.23294052	Eh
Zero point vibrational energy	0.38173944	Eh


Total enthalpy	-1178.18399439	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03680553	Eh
Rotational entropy	0.01706037	Eh
Translational entropy	0.02106102	Eh
Final entropy	0.07492692	Eh
Final Gibbs free energy	-1178.25511763	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License