TSFG16

Title:	TSFG16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485096
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
TSFG16
C	-1.434372	2.020513	0.234271
H	-2.314090	1.726858	-0.336750
H	-1.247253	3.077000	0.001226
C	-0.205886	1.231077	-0.157199
C	0.782783	1.268189	0.764308
H	1.649440	0.618718	0.764471
C	0.728154	2.303579	1.924081
H	1.646522	2.286410	2.497919
H	0.455206	3.296272	1.573585
C	-0.363997	1.482739	2.387300
C	-1.676444	1.792337	1.733072
H	-2.397411	0.991949	1.881324
H	-2.071694	2.684932	2.233095
Au	-0.080459	0.198082	-1.927679
P	0.049900	-0.954147	-3.926234
C	1.526923	-0.565301	-4.900100
C	0.085090	-2.755030	-3.733268
C	-1.337299	-0.636522	-5.047123
H	-1.378489	0.429020	-5.280968
H	-1.215713	-1.207386	-5.970722
H	-2.271049	-0.925731	-4.561045
H	1.537909	0.501214	-5.132954
H	1.529694	-1.140745	-5.828857
H	2.419222	-0.807058	-4.319509
H	0.950324	-3.039329	-3.131304
H	0.147392	-3.238164	-4.711249
H	-0.821724	-3.083936	-3.222113
C	-0.216453	0.486568	3.431562
C	-1.099341	-0.596723	3.525722
C	0.821305	0.600666	4.376731
C	-0.953213	-1.542897	4.523816
H	-1.887661	-0.727165	2.796349
C	0.957003	-0.331926	5.378251
H	1.507577	1.439039	4.349356
C	0.068589	-1.417786	5.456118
H	-1.624198	-2.391195	4.593077
O	1.916607	-0.291577	6.348345
O	0.196138	-2.340073	6.430350
H	2.481453	0.484163	6.224550
H	0.952685	-2.110161	6.992052

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	C11	1.535274
C1	H3	1.097947
C1	H2	1.089129
C1	C4	1.511832
C4	Au14	2.053633
C4	C5	1.352042
C5	C7	1.555664
C5	H6	1.083008
C7	H8	1.083044
C7	H9	1.087560
C7	C10	1.442617
C10	C11	1.498794
C10	C28	1.450727
C11	H13	1.096801
C11	H12	1.087379
Au14	P15	2.310595
P15	C18	1.811518
P15	C17	1.811534
P15	C16	1.811412
C16	H23	1.092581
C16	H24	1.091664
C16	H22	1.091694
C17	H25	1.091703
C17	H26	1.092587
C17	H27	1.091682
C18	H19	1.091678
C18	H20	1.092568
C18	H21	1.091697
C28	C29	1.400670
C28	C30	1.408298
C29	C31	1.383037
C29	H32	1.081873
C30	H34	1.083784
C30	C33	1.375203
C31	C35	1.388855
C31	H36	1.083802
C33	C35	1.405146
C33	O37	1.365119
C35	O38	1.347594
O37	H39	0.967548
O38	H40	0.969913

Solvation input


CPCM Dielectric	-0.07391548957912Eh
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	-1212.23631575399941	Eh
Nuclear Repulsion	1646.58257925147404	Eh
Electronic Energy	-2858.73817557353050	Eh
One Electron Energy	-4961.15486852272898	Eh
Two Electron Energy	2102.41669294919848	Eh
Potential Energy	-2329.97178292825129	Eh
Kinetic Energy	1117.73546717425188	Eh
Virial Ratio	2.08454670300358

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	7.297568613	-6.753552010	0.544016603
y	-28.171268937	29.159264717	0.987995781
z	265.931739975	-265.614741179	0.316998796
μ [Debye]			2.977896126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1212.23631575	Eh
Dispersion correction	-0.10574668	Eh
Final Single Point Energy	-1212.34339537	Eh
CPCM Dielectric	-0.07391549	Eh
Nuclear Repulsion	1646.58257925	Eh
Zero point vibrational energy	0.32968508	Eh


Total enthalpy	-1211.99111475	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03344249	Eh
Rotational entropy	0.01687093	Eh
Translational entropy	0.02103646	Eh
Final entropy	0.07134988	Eh
Final Gibbs free energy	-1212.05951386	Eh

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