TSCD4

Title:	TSCD4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396092
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20F3AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
TSCD4
Au	0.329957	-2.585923	0.070067
C	1.009964	-0.747881	-0.661727
C	0.297415	-0.269063	-1.611968
C	0.026176	1.959179	-2.175755
C	1.180233	1.400810	-2.640522
H	2.160014	1.764798	-2.321201
C	-0.909779	-0.231564	-2.480549
H	-1.699217	-0.858647	-2.040748
H	-0.664930	-0.641600	-3.471661
C	-1.270935	1.259700	-2.536223
P	-0.374795	-4.623972	0.935486
C	-2.118844	-4.623673	1.448913
C	-0.222597	-5.998228	-0.245046
H	1.915521	-0.301209	-0.240948
C	0.558844	-5.144337	2.405671
H	0.449729	-4.388327	3.196753
H	0.183463	-6.111424	2.772853
H	1.624689	-5.239666	2.152785
H	-2.275060	-3.861852	2.226427
H	-2.400490	-5.611049	1.844912
H	-2.757583	-4.382629	0.586908
H	-0.821617	-5.781307	-1.141286
H	-0.577795	-6.934391	0.211580
H	0.829338	-6.114501	-0.543310
H	1.184578	0.721848	-3.497383
H	-1.650245	1.571507	-3.520789
H	-2.041234	1.492830	-1.790286
C	0.015463	3.107269	-1.240339
C	-1.109458	3.945715	-1.186129
C	1.110304	3.390204	-0.411168
C	-1.129465	5.051264	-0.344846
H	-1.975609	3.746938	-1.820733
C	1.085765	4.484974	0.446286
H	1.990012	2.743457	-0.414623
C	-0.031108	5.318720	0.474435
H	-2.007024	5.702013	-0.324418
H	1.940455	4.687400	1.094000
C	-0.071059	6.527564	1.372745
F	-0.094808	7.665108	0.662893
F	0.986371	6.593387	2.186975
F	-1.167480	6.534031	2.143721

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	C2	2.091968
Au1	P11	2.323633
C2	H14	1.093894
C2	C3	1.280606
C3	C7	1.487668
C4	C5	1.363683
C4	C28	1.480955
C4	C10	1.517137
C5	H6	1.092897
C5	H25	1.093261
C7	C10	1.535383
C7	H9	1.100174
C7	H8	1.099941
C10	H26	1.100214
C10	H27	1.097330
P11	C12	1.818052
P11	C13	1.818076
P11	C15	1.817665
C12	H21	1.099610
C12	H19	1.099683
C12	H20	1.100478
C13	H23	1.100488
C13	H22	1.099603
C13	H24	1.099567
C15	H18	1.099575
C15	H16	1.099667
C15	H17	1.100450
C28	C30	1.402232
C28	C29	1.404058
C29	C31	1.389387
C29	H32	1.091995
C30	C33	1.390809
C30	H34	1.091870
C31	H36	1.092704
C31	C35	1.396117
C33	H37	1.091332
C33	C35	1.394034
C35	C38	1.506606
C38	F40	1.336212
C38	F39	1.341067
C38	F41	1.340367

Solvation input


CPCM Dielectric	-0.07423973376565Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1397.21755508267302	Eh
Nuclear Repulsion	1869.45071232767168	Eh
Electronic Energy	-3266.58925391100001	Eh
One Electron Energy	-5663.80389311787621	Eh
Two Electron Energy	2397.21463920687620	Eh
Potential Energy	-2694.12176763327352	Eh
Kinetic Energy	1296.90421255060028	Eh
Virial Ratio	2.07734830495676
Dispersion correction	-0.018231735	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1397.21755508	Eh
Final Single Point Energy	-1397.23885483
CPCM Dielectric	-0.07423973	Eh
Nuclear Repulsion	1869.45071233	Eh
Zero point vibrational energy	0.32218831	Eh
Dispersion correction	-0.018231735	Eh


Total enthalpy	-1396.8904277	Eh
Final Gibbs free energy	-1396.9646186	Eh

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