TSEF23

Title:	TSEF23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485082
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
TSEF23
Au	-0.033670	-2.453294	0.137471
C	1.207532	-0.367709	1.256270
C	-0.020175	-0.635230	1.222172
C	0.446839	1.905103	2.177933
C	1.621388	1.386664	2.616074
H	1.634032	0.716135	3.467484
C	-1.225481	0.073677	1.704324
H	-1.896997	-0.602138	2.235239
H	-1.768885	0.445188	0.832916
C	-0.808262	1.247642	2.650661
P	-0.208513	-4.416399	-1.029483
C	0.625517	-4.376025	-2.633687
C	0.490317	-5.839695	-0.160138
H	2.246341	-0.479019	1.006882
C	-1.921848	-4.866947	-1.392241
H	-2.386950	-4.077775	-1.985698
H	-1.949348	-5.806600	-1.948886
H	-2.475038	-4.979936	-0.458185
H	0.200429	-3.577815	-3.244739
H	0.497342	-5.334020	-3.143258
H	1.689139	-4.180743	-2.485843
H	1.551181	-5.665670	0.028368
H	0.369883	-6.741160	-0.765562
H	-0.022256	-5.969970	0.794618
H	2.580479	1.743127	2.259671
H	-1.642217	1.947194	2.713852
H	-0.634240	0.826892	3.641068
C	0.383111	2.968126	1.153088
C	-0.799156	3.215133	0.445798
C	1.490907	3.761007	0.848066
C	-0.834684	4.189775	-0.521924
H	-1.702017	2.642250	0.612504
C	1.429211	4.752521	-0.118598
H	2.418933	3.631986	1.391121
C	0.257685	5.007203	-0.842498
H	2.309468	5.353089	-0.304983
N	0.163834	5.970316	-1.853163
C	1.420268	6.556059	-2.298022
C	-0.860347	6.999653	-1.658036
H	1.220672	7.147988	-3.192990
H	1.873766	7.216344	-1.544794
H	2.133198	5.771546	-2.556493
H	-0.555678	7.720770	-0.886285
H	-1.002539	7.537045	-2.597589
H	-1.810157	6.557930	-1.367775
F	-1.989927	4.333347	-1.222208

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	2.117101
Au1	P11	2.290444
C2	H14	1.074108
C2	C3	1.256978
C3	C7	1.479115
C4	C28	1.477967
C4	C5	1.356581
C4	C10	1.493655
C5	H6	1.083821
C5	H25	1.083487
C7	H9	1.092090
C7	H8	1.090656
C7	C10	1.564551
C10	H27	1.090055
C10	H26	1.090343
P11	C15	1.808343
P11	C13	1.808285
P11	C12	1.808509
C12	H19	1.091432
C12	H20	1.092633
C12	H21	1.091460
C13	H22	1.091445
C13	H23	1.092557
C13	H24	1.091449
C15	H17	1.092501
C15	H16	1.091469
C15	H18	1.091442
C28	C30	1.396034
C28	C29	1.399652
C29	C31	1.373927
C29	H32	1.082194
C30	H34	1.082953
C30	C33	1.386126
C31	F46	1.358528
C31	C35	1.401509
C33	H36	1.081792
C33	C35	1.400488
C35	N37	1.399228
N37	C39	1.465113
N37	C38	1.455892
C38	H41	1.099540
C38	H42	1.091117
C38	H40	1.091415
C39	H43	1.099287
C39	H44	1.091682
C39	H45	1.086973

Solvation input


CPCM Dielectric	-0.07250722678906Eh
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
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1295.01429353442859	Eh
Nuclear Repulsion	1910.15560876346422	Eh
Electronic Energy	-3205.09091542435772	Eh
One Electron Energy	-5597.81075158655767	Eh
Two Electron Energy	2392.71983616219995	Eh
Potential Energy	-2495.09581210117722	Eh
Kinetic Energy	1200.08151856674885	Eh
Virial Ratio	2.07910527201607

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	6.946568235	-6.009729634	0.936838601
y	345.075534893	-347.648683534	-2.573148641
z	-27.741191330	28.077646823	0.336455493
μ [Debye]			7.012766232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.01429353	Eh
Dispersion correction	-0.12021494	Eh
Final Single Point Energy	-1295.13784776	Eh
CPCM Dielectric	-0.07250723	Eh
Nuclear Repulsion	1910.15560876	Eh
Zero point vibrational energy	0.38422447	Eh


Total enthalpy	-1294.72546937	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04046162	Eh
Rotational entropy	0.01720481	Eh
Translational entropy	0.02112299	Eh
Final entropy	0.07878943	Eh
Final Gibbs free energy	-1294.80045427	Eh

Report data

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