TSEF14

Title:	TSEF14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485072
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20AuNO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
TSEF14
Au	0.013251	-2.119376	0.127621
C	1.196676	0.074351	1.270369
C	-0.010879	-0.296109	1.183082
C	0.333923	2.202822	2.186728
C	1.548585	1.760954	2.600874
H	1.623936	1.104252	3.459823
C	-1.249785	0.375335	1.644867
H	-1.948823	-0.324872	2.102878
H	-1.744686	0.806579	0.770488
C	-0.881886	1.497696	2.667826
P	-0.094759	-4.111446	-1.000257
C	1.109086	-4.256388	-2.342198
C	0.194448	-5.550188	0.057086
H	2.235932	-0.007868	1.007212
C	-1.706042	-4.398842	-1.769764
H	-1.915616	-3.600646	-2.484105
H	-1.706193	-5.361010	-2.287267
H	-2.481138	-4.398221	-1.001183
H	0.946205	-3.456225	-3.066386
H	0.999072	-5.224505	-2.836623
H	2.118475	-4.166835	-1.936772
H	1.187909	-5.479414	0.503590
H	0.123997	-6.466745	-0.533329
H	-0.550902	-5.571455	0.854286
H	2.466508	2.210003	2.238218
H	-1.742451	2.160035	2.757231
H	-0.684398	1.035568	3.634950
C	0.200253	3.235767	1.128304
C	-0.856322	4.147869	1.170766
C	1.126303	3.312463	0.083667
C	-0.985240	5.127138	0.198535
H	-1.576706	4.114783	1.978262
C	1.003937	4.277662	-0.900552
H	1.939804	2.599964	0.023451
C	-0.052905	5.170599	-0.823196
H	-1.795896	5.842069	0.232371
H	1.711417	4.333964	-1.716493
N	-0.192935	6.198732	-1.870275
O	-1.119014	6.982537	-1.779048
O	0.624612	6.209329	-2.771451

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	2.291750
Au1	C3	2.106866
C2	H14	1.075204
C2	C3	1.266116
C3	C7	1.482893
C4	C5	1.357265
C4	C28	1.484959
C4	C10	1.485547
C5	H6	1.083849
C5	H25	1.084319
C7	H9	1.093360
C7	H8	1.090283
C7	C10	1.562526
C10	H27	1.089905
C10	H26	1.089614
P11	C15	1.808582
P11	C12	1.808606
P11	C13	1.808755
C12	H21	1.091447
C12	H19	1.091439
C12	H20	1.092616
C13	H23	1.092534
C13	H22	1.091485
C13	H24	1.091571
C15	H17	1.092509
C15	H16	1.091477
C15	H18	1.091554
C28	C30	1.398112
C28	C29	1.396454
C29	H32	1.082635
C29	C31	1.385937
C30	C33	1.383933
C30	H34	1.083081
C31	H36	1.081404
C31	C35	1.383861
C33	H37	1.081415
C33	C35	1.385726
C35	N38	1.474124
N38	O39	1.216674
N38	O40	1.216805

Solvation input


CPCM Dielectric	-0.08408599414621Eh
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
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1266.27697185036686	Eh
Nuclear Repulsion	1732.35239056346472	Eh
Electronic Energy	-2998.53984758582419	Eh
One Electron Energy	-5202.97843774508328	Eh
Two Electron Energy	2204.43859015925909	Eh
Potential Energy	-2437.98949053609886	Eh
Kinetic Energy	1171.71251868573199	Eh
Virial Ratio	2.08070619000530

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.679904489	3.168588610	0.488684122
y	284.707913002	-288.998211153	-4.290298151
z	-15.067120265	17.070891026	2.003770761
μ [Debye]			12.099750806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1266.27697185	Eh
Dispersion correction	-0.11071776	Eh
Final Single Point Energy	-1266.38849418	Eh
CPCM Dielectric	-0.08408599	Eh
Nuclear Repulsion	1732.35239056	Eh
Zero point vibrational energy	0.32133356	Eh


Total enthalpy	-1266.04435923	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03658447	Eh
Rotational entropy	0.01707231	Eh
Translational entropy	0.02107582	Eh
Final entropy	0.0747326	Eh
Final Gibbs free energy	-1266.11339968	Eh

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