SP_G2

Title:	SP_G2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485003
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20ClAuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
SP_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	-0.07500648133257Eh
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	-1521.35019642514749	Eh
Nuclear Repulsion	1609.61991122546783	Eh
Electronic Energy	-3130.88647473903120	Eh
One Electron Energy	-5314.47645751294203	Eh
Two Electron Energy	2183.58998277391083	Eh
Potential Energy	-2948.17873764088836	Eh
Kinetic Energy	1426.82854121574110	Eh
Virial Ratio	2.06624598014339

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	16.605978618	-17.680544251	-1.074565633
y	3.306840145	-3.116610948	0.190229197
z	268.123180764	-271.543508074	-3.420327309
μ [Debye]			9.125556564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1521.35019643	Eh
Dispersion correction	-0.10587746	Eh
Final Single Point Energy	-1521.45607388	Eh
CPCM Dielectric	-0.07500648	Eh
Nuclear Repulsion	1609.61991123	Eh

Report data

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