TSFG13

Title:	TSFG13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485095
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H21AuOP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
TSFG13
C	-1.108784	0.926277	0.280940
H	-2.003198	0.910892	-0.342787
H	-0.807614	1.977757	0.363846
C	0.014094	0.120727	-0.340252
C	0.942021	-0.333294	0.508254
H	1.794937	-0.913353	0.168051
C	0.942151	-0.033566	1.987446
H	1.452906	-0.812509	2.558313
H	1.526751	0.882453	2.190459
C	-0.376688	0.245076	2.592497
C	-1.504401	0.402904	1.665547
H	-1.854021	-0.641074	1.550295
H	-2.329821	0.965036	2.095814
Au	0.073960	-0.207017	-2.373310
P	0.141410	-0.578938	-4.651556
C	1.295783	0.493560	-5.548630
C	0.640643	-2.259997	-5.112490
C	-1.446011	-0.334882	-5.492858
H	-1.784047	0.692039	-5.340773
H	-1.343149	-0.528777	-6.563216
H	-2.189218	-1.013966	-5.070386
H	1.014168	1.537606	-5.397993
H	1.278282	0.262675	-6.616431
H	2.305604	0.344431	-5.161257
H	1.636311	-2.464988	-4.714195
H	0.654583	-2.368447	-6.199630
H	-0.061798	-2.977936	-4.684580
C	-0.531560	0.322715	4.011900
C	-1.808284	0.462447	4.596834
C	0.593210	0.248742	4.861964
C	-1.957544	0.511619	5.971271
H	-2.691514	0.516227	3.975155
C	0.440106	0.322585	6.230525
H	1.592400	0.150124	4.455255
C	-0.837699	0.448530	6.787080
H	-2.945151	0.606560	6.405403
C	1.645419	0.260445	7.099977
H	-0.937687	0.497305	7.865942
O	1.603337	0.313126	8.306980
H	2.606037	0.161051	6.562876

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	H3	1.096899
C1	H2	1.090527
C1	C4	1.515139
C1	C11	1.532178
C4	Au14	2.060176
C4	C5	1.336842
C5	H6	1.086127
C5	C7	1.509253
C7	H8	1.092480
C7	H9	1.105469
C7	C10	1.477520
C10	C28	1.429936
C10	C11	1.468292
C11	H12	1.106981
C11	H13	1.087401
Au14	P15	2.309389
P15	C17	1.813189
P15	C16	1.813166
P15	C18	1.813080
C16	H24	1.091804
C16	H22	1.091802
C16	H23	1.092618
C17	H26	1.092625
C17	H25	1.091794
C17	H27	1.091772
C18	H20	1.092631
C18	H21	1.091785
C18	H19	1.091771
C28	C29	1.411275
C28	C30	1.411803
C29	C31	1.383392
C29	H32	1.081421
C30	C33	1.379077
C30	H34	1.083291
C31	H36	1.082983
C31	C35	1.386931
C33	C37	1.487477
C33	C35	1.399429
C35	H38	1.084583
C37	H40	1.105054
C37	O39	1.208885

Solvation input


CPCM Dielectric	-0.08619166405884Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1175.08687354766698	Eh
Nuclear Repulsion	1557.70943170785449	Eh
Electronic Energy	-2732.70271923222936	Eh
One Electron Energy	-4730.67971066357677	Eh
Two Electron Energy	1997.97699143134741	Eh
Potential Energy	-2255.71820089551875	Eh
Kinetic Energy	1080.63132734785154	Eh
Virial Ratio	2.08740774379698

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-12.726101572	11.453656165	-1.272445407
y	19.669161362	-19.475652967	0.193508395
z	312.142524902	-310.676471580	1.466053322
μ [Debye]			4.958705346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1175.08687355	Eh
Dispersion correction	-0.10756529	Eh
Final Single Point Energy	-1175.1947708	Eh
CPCM Dielectric	-0.08619166	Eh
Nuclear Repulsion	1557.70943171	Eh
Zero point vibrational energy	0.33019145	Eh


Total enthalpy	-1174.84237105	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03323103	Eh
Rotational entropy	0.01684334	Eh
Translational entropy	0.02102416	Eh
Final entropy	0.07109854	Eh
Final Gibbs free energy	-1174.91164628	Eh

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