TSFG5

Title:	TSFG5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485102
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
TSFG5
C	-2.054096	-1.246140	0.528075
H	-1.815604	-2.150019	-0.030708
H	-3.103939	-1.009814	0.310089
C	-1.211050	-0.066854	0.100082
C	-1.182397	0.937850	1.005582
H	-0.488839	1.769158	0.980102
C	-2.206104	0.963285	2.175605
H	-2.134138	1.892044	2.727930
H	-3.215364	0.730726	1.844150
C	-1.426233	-0.155091	2.644732
C	-1.809154	-1.467189	2.026923
H	-1.037414	-2.219089	2.174890
H	-2.707690	-1.811875	2.552628
Au	-0.205396	-0.021677	-1.689357
P	0.913125	0.025541	-3.710715
C	0.055140	0.973200	-4.994417
C	2.564390	0.764623	-3.617019
C	1.179714	-1.608717	-4.445090
H	0.216024	-2.093116	-4.613841
H	1.710671	-1.513827	-5.395229
H	1.766703	-2.223590	-3.760185
H	-0.929199	0.535784	-5.172044
H	0.631813	0.960948	-5.922330
H	-0.074116	2.004278	-4.659926
H	2.481964	1.794074	-3.263122
H	3.038852	0.754765	-4.601150
H	3.176703	0.198814	-2.912321
C	-0.410654	-0.032702	3.673503
C	0.639793	-0.961901	3.775886
C	-0.465442	1.011826	4.610189
C	1.595172	-0.852286	4.762309
H	0.728305	-1.764935	3.055117
C	0.477261	1.123654	5.611373
H	-1.273021	1.732083	4.575743
C	1.514481	0.191549	5.688125
H	2.411993	-1.561182	4.831114
H	0.414897	1.925331	6.340177
O	2.467369	0.253329	6.641639
H	2.305836	1.018022	7.214508

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	1.534733
C1	H2	1.089089
C1	H3	1.097970
C1	C4	1.511496
C4	Au14	2.053162
C4	C5	1.352842
C5	H6	1.082933
C5	C7	1.554856
C7	H9	1.087452
C7	H8	1.082975
C7	C10	1.441889
C10	C11	1.499973
C10	C28	1.450775
C11	H12	1.087580
C11	H13	1.096604
Au14	P15	2.310672
P15	C16	1.811653
P15	C18	1.811402
P15	C17	1.811546
C16	H23	1.092577
C16	H24	1.091656
C16	H22	1.091699
C17	H27	1.091635
C17	H26	1.092577
C17	H25	1.091699
C18	H20	1.092558
C18	H19	1.091704
C18	H21	1.091659
C28	C30	1.404073
C28	C29	1.406176
C29	C31	1.377605
C29	H32	1.082685
C30	H34	1.082654
C30	C33	1.379697
C31	C35	1.397583
C31	H36	1.083727
C33	C35	1.396616
C33	H37	1.085233
C35	O38	1.349445
O38	H39	0.969034

Solvation input


CPCM Dielectric	-0.07213967070696Eh
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	-1136.97410177673419	Eh
Nuclear Repulsion	1510.89218268457580	Eh
Electronic Energy	-2647.78691184132686	Eh
One Electron Energy	-4587.66249779429927	Eh
Two Electron Energy	1939.87558595297241	Eh
Potential Energy	-2179.66999489711316	Eh
Kinetic Energy	1042.69589312037897	Eh
Virial Ratio	2.09041774239104

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	30.986303976	-31.326793158	-0.340489182
y	0.624622270	-0.119652952	0.504969318
z	234.997847823	-233.969237931	1.028609892
μ [Debye]			3.038448366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.97410178	Eh
Dispersion correction	-0.10323454	Eh
Final Single Point Energy	-1137.07843772	Eh
CPCM Dielectric	-0.07213967	Eh
Nuclear Repulsion	1510.89218268	Eh
Zero point vibrational energy	0.32563156	Eh


Total enthalpy	-1136.73171021	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03174747	Eh
Rotational entropy	0.01670707	Eh
Translational entropy	0.02098647	Eh
Final entropy	0.069441	Eh
Final Gibbs free energy	-1136.79735529	Eh

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