G2

Title:	G2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484911
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20ClAuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
G2
C	-2.058927	-1.134334	0.153178
H	-1.873846	-2.084622	-0.349846
H	-3.016278	-0.771546	-0.249621
C	-1.033647	-0.122144	-0.225433
C	-0.746408	0.703544	0.869955
H	0.119206	1.348414	0.917733
C	-2.011886	1.243971	1.632261
H	-1.794113	2.197760	2.095696
H	-2.952824	1.176174	1.101131
C	-1.395951	0.047796	2.166471
C	-2.034278	-1.246798	1.685300
H	-1.420242	-2.097091	1.985452
H	-3.027745	-1.372522	2.120316
Au	-0.149308	-0.008519	-2.053341
P	0.853249	0.117000	-4.140579
C	0.096660	1.352557	-5.225293
C	2.608250	0.553365	-4.074249
C	0.785041	-1.434809	-5.069031
H	-0.257052	-1.725282	-5.214901
H	1.269170	-1.312977	-6.040791
H	1.293738	-2.218400	-4.504398
H	-0.956605	1.108489	-5.375534
H	0.609078	1.366467	-6.190049
H	0.168097	2.337597	-4.760480
H	2.723433	1.524444	-3.589258
H	3.021158	0.598973	-5.084680
H	3.147977	-0.197091	-3.493699
C	-0.603343	0.067487	3.428952
C	0.495085	-0.781021	3.569624
C	-0.952981	0.903579	4.485184
C	1.237331	-0.793675	4.739829
H	0.781032	-1.433340	2.751321
C	-0.220358	0.900728	5.666353
H	-1.810627	1.560636	4.395037
C	0.867359	0.051310	5.777005
H	2.094078	-1.447760	4.846523
H	-0.495180	1.549331	6.489244
Cl	1.796487	0.040999	7.254429

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	1.536442
C1	C4	1.489656
C1	H3	1.100174
C1	H2	1.091025
C4	Au14	2.033768
C4	C5	1.401478
C5	C7	1.573088
C5	C10	1.591498
C5	H6	1.080476
C7	H8	1.082548
C7	H9	1.082617
C7	C10	1.447616
C10	C28	1.490796
C10	C11	1.521499
C11	H12	1.090931
C11	H13	1.091798
Au14	P15	2.318930
P15	C17	1.809653
P15	C16	1.809871
P15	C18	1.809637
C16	H23	1.092483
C16	H24	1.091539
C16	H22	1.091563
C17	H25	1.091548
C17	H26	1.092494
C17	H27	1.091571
C18	H21	1.091603
C18	H20	1.092493
C18	H19	1.091609
C28	C30	1.391734
C28	C29	1.395098
C29	H32	1.084853
C29	C31	1.385810
C30	H34	1.084162
C30	C33	1.389930
C31	C35	1.388025
C31	H36	1.083156
C33	H37	1.083219
C33	C35	1.384515
C35	Cl38	1.745327

Solvation input


CPCM Dielectric	-0.07464645305272Eh
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	-1521.32214549934520	Eh
Nuclear Repulsion	1604.16930133487631	Eh
Electronic Energy	-3125.40810711267659	Eh
One Electron Energy	-5303.72515962394573	Eh
Two Electron Energy	2178.31705251126914	Eh
Potential Energy	-2947.87892632040348	Eh
Kinetic Energy	1426.55678082105851	Eh
Virial Ratio	2.06642943761674

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	16.605978618	-17.654687386	-1.048708768
y	3.306840145	-3.116151534	0.190688611
z	268.123180764	-271.528082482	-3.404901718
μ [Debye]			9.068737719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1521.3221455	Eh
Dispersion correction	-0.10587746	Eh
Final Single Point Energy	-1521.42882769	Eh
CPCM Dielectric	-0.07464645	Eh
Nuclear Repulsion	1604.16930133	Eh
Zero point vibrational energy	0.31216008	Eh


Total enthalpy	-1521.095122	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03229266	Eh
Rotational entropy	0.016914	Eh
Translational entropy	0.02104395	Eh
Final entropy	0.07025061	Eh
Final Gibbs free energy	-1521.16537261	Eh

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