SP_TSEF24

Title:	SP_TSEF24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485033
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H19F6AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

44
SP_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	-0.08315516146367Eh
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	-1736.13836537490283	Eh
Nuclear Repulsion	2590.28341038507551	Eh
Electronic Energy	-4326.33566617919405	Eh
One Electron Energy	-7569.04388832227141	Eh
Two Electron Energy	3242.70822214307736	Eh
Potential Energy	-3376.40520500873845	Eh
Kinetic Energy	1640.26683963383562	Eh
Virial Ratio	2.05844873737889

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	23.915444773	-24.726710853	-0.811266080
y	355.806507667	-360.834179603	-5.027671936
z	-10.298569798	11.640867386	1.342297588
μ [Debye]			13.386711773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.13836537	Eh
Dispersion correction	-0.11889714	Eh
Final Single Point Energy	-1736.25726252	Eh
CPCM Dielectric	-0.08315516	Eh
Nuclear Repulsion	2590.28341039	Eh

Report data

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