TSEF24

Title:	TSEF24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485083
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H19F6AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

44
TSEF24
Au	-0.194641	-2.818819	0.101970
C	-0.057217	-0.691553	1.819182
C	-0.905571	-1.020353	0.937991
C	-1.238864	1.464990	1.964078
C	-0.631575	0.986043	3.079127
H	-1.174727	0.338043	3.756950
C	-2.118063	-0.305147	0.471569
H	-2.964840	-0.978793	0.337589
H	-1.894041	0.136538	-0.503212
C	-2.489600	0.812350	1.498922
P	0.496039	-4.766507	-0.888858
C	2.176935	-4.675918	-1.550817
C	0.497194	-6.188148	0.229059
H	0.888474	-0.812601	2.316431
C	-0.541083	-5.257919	-2.286524
H	-0.526583	-4.471628	-3.043464
H	-0.166155	-6.188207	-2.719548
H	-1.567859	-5.402092	-1.945498
H	2.231962	-3.878578	-2.294221
H	2.446735	-5.627395	-2.015168
H	2.875013	-4.454078	-0.741639
H	1.167414	-5.990983	1.067617
H	0.832390	-7.080982	-0.304060
H	-0.511766	-6.349634	0.612851
H	0.308971	1.394983	3.431331
H	-3.167896	1.507385	1.004367
H	-3.003733	0.354115	2.343526
C	-0.584465	2.475955	1.094964
C	-1.345134	3.420561	0.414353
C	0.804780	2.496883	0.947535
C	-0.725371	4.375854	-0.383916
H	-2.423386	3.435260	0.518434
C	1.406223	3.446363	0.140742
H	1.414679	1.757238	1.450230
C	0.649450	4.397977	-0.534452
C	-1.594333	5.388609	-1.083474
C	2.899708	3.419483	-0.058821
H	1.127318	5.137406	-1.163939
F	-0.886226	6.255624	-1.826146
F	-2.316830	6.117209	-0.205082
F	-2.483961	4.795498	-1.909488
F	3.543562	2.846974	0.976046
F	3.413841	4.654287	-0.212289
F	3.242243	2.718096	-1.163479

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	2.291783
Au1	C3	2.106854
C2	H14	1.075286
C2	C3	1.266614
C3	C7	1.482972
C4	C5	1.357028
C4	C28	1.485142
C4	C10	1.485480
C5	H6	1.083680
C5	H25	1.084392
C7	C10	1.562784
C7	H9	1.093375
C7	H8	1.090312
C10	H27	1.089802
C10	H26	1.089837
P11	C12	1.808814
P11	C13	1.808536
P11	C15	1.808474
C12	H21	1.091465
C12	H19	1.091526
C12	H20	1.092576
C13	H23	1.092577
C13	H22	1.091443
C13	H24	1.091501
C15	H18	1.091491
C15	H16	1.091523
C15	H17	1.092482
C28	C29	1.390730
C28	C30	1.397203
C29	H32	1.083363
C29	C31	1.390656
C30	C33	1.383532
C30	H34	1.082476
C31	C36	1.506701
C31	C35	1.383215
C33	C37	1.506999
C33	C35	1.390741
C35	H38	1.082297
C36	F39	1.343388
C36	F40	1.350716
C36	F41	1.351117
C37	F43	1.346338
C37	F44	1.352606
C37	F42	1.346575

Solvation input


CPCM Dielectric	-0.08217097152512Eh
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
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1736.09704993137143	Eh
Nuclear Repulsion	2575.65157842555391	Eh
Electronic Energy	-4311.66339374862946	Eh
One Electron Energy	-7540.10535084029380	Eh
Two Electron Energy	3228.44195709166388	Eh
Potential Energy	-3376.25177196515779	Eh
Kinetic Energy	1640.15472203378658	Eh
Virial Ratio	2.05849590078832

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	23.915444773	-24.708630899	-0.793186125
y	355.806507667	-360.830042520	-5.023534853
z	-10.298569798	11.622769416	1.324199618
μ [Debye]			13.358001277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.09704993	Eh
Dispersion correction	-0.11889714	Eh
Final Single Point Energy	-1736.21717066	Eh
CPCM Dielectric	-0.08217097	Eh
Nuclear Repulsion	2575.65157843	Eh
Zero point vibrational energy	0.3277331	Eh


Total enthalpy	-1735.86209873	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04537182	Eh
Rotational entropy	0.01767858	Eh
Translational entropy	0.02132441	Eh
Final entropy	0.0843748	Eh
Final Gibbs free energy	-1735.93939187	Eh

Report data

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