TSFG2

Title:	TSFG2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485099
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20ClAuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
TSFG2
C	-0.930095	-1.065450	0.268475
H	-0.692269	-1.987702	-0.262690
H	-2.023416	-0.975118	0.259069
C	-0.312268	0.141847	-0.408193
C	-0.149313	1.216458	0.369940
H	0.274631	2.141841	-0.008896
C	-0.596087	1.274677	1.811676
H	-0.044116	2.026949	2.377151
H	-1.650836	1.602870	1.865922
C	-0.600168	-0.014800	2.535536
C	-0.449437	-1.225219	1.713486
H	0.647934	-1.363763	1.699905
H	-0.868426	-2.109258	2.188721
Au	0.199844	0.084923	-2.402655
P	0.768659	0.015417	-4.639968
C	-0.493990	0.693515	-5.750632
C	2.273564	0.937131	-5.055915
C	1.075119	-1.655170	-5.274997
H	0.177889	-2.263598	-5.145457
H	1.338554	-1.617441	-6.334718
H	1.892043	-2.113098	-4.713815
H	-1.423396	0.133629	-5.629414
H	-0.162564	0.627240	-6.789699
H	-0.679499	1.738465	-5.494372
H	2.143881	1.986532	-4.783956
H	2.482364	0.862126	-6.125784
H	3.115953	0.531598	-4.492072
C	-0.724551	-0.063946	3.954658
C	-0.653292	-1.293356	4.647407
C	-0.919975	1.120050	4.702539
C	-0.758885	-1.340018	6.019476
H	-0.500511	-2.220198	4.112327
C	-1.048661	1.079624	6.071580
H	-0.985113	2.078882	4.206522
C	-0.961961	-0.152411	6.715733
H	-0.693689	-2.280862	6.550357
H	-1.209376	1.984845	6.642660
Cl	-1.113488	-0.207620	8.434348

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	1.097087
C1	H2	1.090526
C1	C4	1.515637
C1	C11	1.531214
C4	Au14	2.059946
C4	C5	1.336725
C5	H6	1.086084
C5	C7	1.510496
C7	C10	1.478763
C7	H9	1.105961
C7	H8	1.091030
C10	C28	1.425410
C10	C11	1.470918
C11	H12	1.106165
C11	H13	1.087624
Au14	P15	2.309535
P15	C18	1.813295
P15	C17	1.813093
P15	C16	1.813194
C16	H23	1.092655
C16	H24	1.091789
C16	H22	1.091770
C17	H27	1.091785
C17	H25	1.091798
C17	H26	1.092631
C18	H20	1.092625
C18	H19	1.091782
C18	H21	1.091782
C28	C30	1.413988
C28	C29	1.412950
C29	H32	1.081059
C29	C31	1.376917
C30	H34	1.081496
C30	C33	1.375670
C31	H36	1.082253
C31	C35	1.391555
C33	H37	1.082306
C33	C35	1.392968
C35	Cl38	1.726165

Solvation input


CPCM Dielectric	-0.07776147764221Eh
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
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1521.30859765679111	Eh
Nuclear Repulsion	1553.56633921672505	Eh
Electronic Energy	-3074.78846127486031	Eh
One Electron Energy	-5203.36160148381805	Eh
Two Electron Energy	2128.57314020895774	Eh
Potential Energy	-2947.85075914341905	Eh
Kinetic Energy	1426.54216148662795	Eh
Virial Ratio	2.06643086950294

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-39.107219772	38.848608443	-0.258611329
y	-12.336097261	11.987352014	-0.348745247
z	314.530501895	-312.411361179	2.119140715
μ [Debye]			5.498315323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1521.30859766	Eh
Dispersion correction	-0.10644272	Eh
Final Single Point Energy	-1521.41601217	Eh
CPCM Dielectric	-0.07776148	Eh
Nuclear Repulsion	1553.56633922	Eh
Zero point vibrational energy	0.3112152	Eh


Total enthalpy	-1521.0827849	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03133134	Eh
Rotational entropy	0.01680131	Eh
Translational entropy	0.02104395	Eh
Final entropy	0.06917661	Eh
Final Gibbs free energy	-1521.15056244	Eh

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