TSFG23

Title:	TSFG23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485101
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25FAuNP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
TSFG23
C	-1.210847	2.405034	-0.523215
H	-2.098358	2.092841	-1.071679
H	-0.954139	3.410123	-0.883030
C	-0.029711	1.498450	-0.776059
C	0.939352	1.606087	0.168568
H	1.753955	0.902629	0.285498
C	0.958941	2.808507	1.147948
H	1.874887	2.820655	1.725018
H	0.726715	3.753112	0.663800
C	-0.159930	2.065617	1.669047
C	-1.467280	2.374995	0.989027
H	-2.222586	1.628422	1.224034
H	-1.819489	3.335725	1.380297
Au	0.052207	0.190056	-2.353321
P	0.135658	-1.283704	-4.132448
C	0.885855	-0.584195	-5.625430
C	1.092829	-2.783444	-3.792797
C	-1.487675	-1.882410	-4.667950
H	-2.105919	-1.035110	-4.970632
H	-1.377733	-2.571543	-5.508583
H	-1.977287	-2.395943	-3.838308
H	0.311635	0.286962	-5.946583
H	0.896917	-1.328221	-6.425467
H	1.908022	-0.270022	-5.406032
H	2.118703	-2.509719	-3.539114
H	1.096291	-3.436326	-4.668792
H	0.651124	-3.312823	-2.946432
C	-0.059832	1.190005	2.821502
C	-0.991032	0.157360	3.029378
C	0.950821	1.348363	3.778281
C	-0.882494	-0.662453	4.116292
H	-1.807713	-0.022596	2.341521
C	1.045460	0.517250	4.875302
H	1.675845	2.146294	3.677370
C	0.143801	-0.548532	5.084129
F	-1.851443	-1.599354	4.293888
H	1.846776	0.678400	5.582908
N	0.232876	-1.377645	6.160091
C	-0.180881	-2.780523	6.087313
C	1.161600	-1.059747	7.233846
H	0.556145	-3.380613	6.623630
H	-1.160754	-2.941127	6.544072
H	-0.204490	-3.128805	5.056268
H	0.887797	-1.651718	8.107237
H	2.200572	-1.290277	6.966457
H	1.088271	-0.005939	7.505354

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C11	1.534124
C1	H3	1.097984
C1	H2	1.089015
C1	C4	1.510267
C4	Au14	2.050941
C4	C5	1.357567
C5	C7	1.550930
C5	H6	1.082637
C7	H8	1.082642
C7	H9	1.086557
C7	C10	1.440591
C10	C11	1.505758
C10	C28	1.450816
C11	H13	1.095512
C11	H12	1.087698
Au14	P15	2.311758
P15	C18	1.811193
P15	C17	1.811287
P15	C16	1.811382
C16	H23	1.092592
C16	H24	1.091634
C16	H22	1.091688
C17	H25	1.091649
C17	H26	1.092536
C17	H27	1.091641
C18	H20	1.092545
C18	H19	1.091677
C18	H21	1.091669
C28	C29	1.405952
C28	C30	1.400687
C29	H32	1.082820
C29	C31	1.365744
C30	H34	1.082837
C30	C33	1.379551
C31	F36	1.359480
C31	C35	1.415262
C33	H37	1.081103
C33	C35	1.411556
C35	N38	1.361270
N38	C40	1.454832
N38	C39	1.464431
C39	H43	1.088536
C39	H42	1.092965
C39	H41	1.091307
C40	H46	1.090690
C40	H44	1.090050
C40	H45	1.097317

Solvation input


CPCM Dielectric	-0.06683954645990Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1295.05185374496386	Eh
Nuclear Repulsion	1925.73497130556029	Eh
Electronic Energy	-3220.71203853860425	Eh
One Electron Energy	-5628.77089592287575	Eh
Two Electron Energy	2408.05885738427150	Eh
Potential Energy	-2495.12809698320052	Eh
Kinetic Energy	1200.07624323823643	Eh
Virial Ratio	2.07914131376391

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-3.924150633	4.768957169	0.844806537
y	-31.565784142	31.640519670	0.074735528
z	337.446131113	-337.182861251	0.263269863
μ [Debye]			2.257188905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.05185374	Eh
Dispersion correction	-0.11698649	Eh
Final Single Point Energy	-1295.17013248	Eh
CPCM Dielectric	-0.06683955	Eh
Nuclear Repulsion	1925.73497131	Eh
Zero point vibrational energy	0.38673284	Eh


Total enthalpy	-1294.75799516	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03959388	Eh
Rotational entropy	0.01719215	Eh
Translational entropy	0.02112299	Eh
Final entropy	0.07790902	Eh
Final Gibbs free energy	-1294.83125845	Eh

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