TSEF5

Title:	TSEF5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485086
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
TSEF5
Au	-0.112939	-1.643035	0.183044
C	0.985912	0.579402	1.243749
C	-0.223327	0.275761	1.060668
C	0.102360	2.879549	1.797049
C	1.237523	2.483767	2.423885
H	1.181001	1.923837	3.350194
C	-1.478149	1.029967	1.294652
H	-2.250128	0.402653	1.741385
H	-1.852840	1.370245	0.325515
C	-1.179148	2.247817	2.221477
P	-0.152281	-3.721198	-0.779724
C	0.492152	-3.744730	-2.469272
C	0.814094	-4.956427	0.120816
H	2.048386	0.450813	1.150111
C	-1.821368	-4.408145	-0.894285
H	-2.447789	-3.743141	-1.491465
H	-1.786980	-5.394930	-1.361902
H	-2.249098	-4.493448	0.106278
H	-0.096030	-3.067981	-3.091620
H	0.435064	-4.757280	-2.875667
H	1.531117	-3.410375	-2.467169
H	1.857658	-4.639847	0.165682
H	0.747034	-5.922421	-0.385237
H	0.428226	-5.049340	1.137546
H	2.211265	2.864103	2.137358
H	-2.026565	2.930065	2.161006
H	-1.091726	1.891183	3.247937
C	0.119823	3.740132	0.592428
C	-0.988121	4.518469	0.242836
C	1.244814	3.795086	-0.237128
C	-0.971595	5.336562	-0.874993
H	-1.878433	4.509666	0.859785
C	1.271499	4.598953	-1.363453
H	2.110539	3.181297	-0.016673
C	0.160478	5.378569	-1.683178
H	-1.831315	5.945991	-1.129692
H	2.149331	4.619395	-2.002145
O	0.130889	6.188470	-2.774762
H	0.978384	6.132037	-3.238727

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	2.290684
Au1	C3	2.112862
C2	H14	1.074316
C2	C3	1.260149
C3	C7	1.482617
C4	C28	1.480547
C4	C10	1.490465
C4	C5	1.355788
C5	H6	1.083866
C5	H25	1.083940
C7	C10	1.559348
C7	H9	1.093348
C7	H8	1.090433
C10	H27	1.090161
C10	H26	1.089603
P11	C15	1.808555
P11	C13	1.808492
P11	C12	1.808430
C12	H20	1.092554
C12	H21	1.091442
C12	H19	1.091451
C13	H22	1.091449
C13	H24	1.091452
C13	H23	1.092580
C15	H17	1.092517
C15	H16	1.091447
C15	H18	1.091492
C28	C30	1.398852
C28	C29	1.398414
C29	H32	1.083217
C29	C31	1.385313
C30	C33	1.384024
C30	H34	1.083890
C31	H36	1.084156
C31	C35	1.391588
C33	H37	1.085787
C33	C35	1.394415
C35	O38	1.359548
O38	H39	0.967831

Solvation input


CPCM Dielectric	-0.07657219784028Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1136.93790986145973	Eh
Nuclear Repulsion	1507.24388385135512	Eh
Electronic Energy	-2644.09934642919507	Eh
One Electron Energy	-4580.13528907698128	Eh
Two Electron Energy	1936.03594264778599	Eh
Potential Energy	-2179.64385179841793	Eh
Kinetic Energy	1042.70594193695797	Eh
Virial Ratio	2.09037252415523

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	6.665730278	-5.881784215	0.783946063
y	228.587978382	-230.627397649	-2.039419267
z	-26.153014034	26.090227400	-0.062786634
μ [Debye]			5.555875381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.93790986	Eh
Dispersion correction	-0.1065528	Eh
Final Single Point Energy	-1137.04533675	Eh
CPCM Dielectric	-0.0765722	Eh
Nuclear Repulsion	1507.24388385	Eh
Zero point vibrational energy	0.3229202	Eh


Total enthalpy	-1136.70010806	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03319324	Eh
Rotational entropy	0.0167014	Eh
Translational entropy	0.02098647	Eh
Final entropy	0.07088111	Eh
Final Gibbs free energy	-1136.7676466	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License