SP_C13

Title:	SP_C13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396183
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H21AuOP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

40
SP_C13
C	-2.980920	-0.973963	-0.681071
H	-2.299528	-1.690201	-0.197408
H	-3.758212	-1.571623	-1.182678
C	-2.260093	-0.248137	-1.736223
C	-1.842412	0.430074	-2.676732
H	-1.715303	1.005160	-3.586557
C	-2.744047	2.202214	0.918256
H	-2.090693	2.895682	1.454644
H	-3.493186	2.642915	0.254097
C	-2.666460	0.872802	1.075927
C	-3.633577	-0.030901	0.344572
H	-4.190166	-0.660026	1.056707
H	-4.379647	0.591213	-0.169625
Au	0.009820	0.020679	-1.539432
P	2.212448	-0.155943	-0.844497
C	3.325168	-0.612546	-2.203568
C	2.873058	1.389451	-0.162619
C	2.439807	-1.429785	0.426540
H	2.139466	-2.407253	0.022805
H	3.495933	-1.466136	0.732579
H	1.814330	-1.201537	1.300125
H	3.020933	-1.584596	-2.617252
H	4.358711	-0.679860	-1.831985
H	3.270839	0.145456	-2.997959
H	2.930614	2.142192	-0.962200
H	3.877163	1.221679	0.254722
H	2.205853	1.765569	0.624304
C	-1.635501	0.248142	1.959927
C	-1.833266	-1.016954	2.533639
C	-0.433988	0.913750	2.251713
C	-0.879148	-1.593479	3.376673
H	-2.755609	-1.568287	2.336490
C	0.518690	0.344261	3.096589
H	-0.224882	1.890834	1.805830
C	0.300075	-0.918551	3.662231
H	-1.068365	-2.578037	3.811264
H	1.061964	-1.351402	4.315102
C	1.784989	1.072962	3.364321
O	2.719710	0.607707	3.972250
H	1.825129	2.111623	2.956600

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	C4	1.469612
C1	H2	1.100555
C1	C11	1.538594
C1	H3	1.101358
C4	Au14	2.294231
C4	C5	1.232471
C5	Au14	2.211746
C5	H6	1.083818
C7	H8	1.093381
C7	C10	1.340976
C7	H9	1.093862
C10	C28	1.494835
C10	C11	1.512242
C11	H12	1.101238
C11	H13	1.099111
Au14	P15	2.316398
P15	C17	1.813727
P15	C18	1.813808
P15	C16	1.814857
C16	H23	1.100371
C16	H22	1.099352
C16	H24	1.099352
C17	H27	1.098123
C17	H25	1.099664
C17	H26	1.100249
C18	H21	1.098394
C18	H20	1.100174
C18	H19	1.099386
C28	C30	1.404210
C28	C29	1.403112
C29	H32	1.092498
C29	C31	1.397651
C30	H34	1.094180
C30	C33	1.394894
C31	H36	1.092715
C31	C35	1.388394
C33	C38	1.485328
C33	C35	1.400870
C35	H37	1.092738
C38	H40	1.116541
C38	O39	1.208198

Solvation input


CPCM Dielectric	-0.08465982026130Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1174.63621584083148	Eh
Nuclear Repulsion	1757.88430141685990	Eh
Electronic Energy	-2932.43166993092427	Eh
One Electron Energy	-5129.30451851398084	Eh
Two Electron Energy	2196.87284858305657	Eh
Potential Energy	-2254.58723610866127	Eh
Kinetic Energy	1079.95102026782979	Eh
Virial Ratio	2.08767545360485
Dispersion correction	-0.024514031	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1174.63621584	Eh
Final Single Point Energy	-1174.66072987
CPCM Dielectric	-0.08465982	Eh
Nuclear Repulsion	1757.88430142	Eh
Dispersion correction	-0.024514031	Eh

Report data

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