SP_G11

Title:	SP_G11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484994
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
SP_G11
C	-2.113499	-0.669406	0.588539
H	-2.244877	-1.589775	0.017708
H	-2.961914	-0.027324	0.308762
C	-0.882135	0.052885	0.162053
C	-0.288066	0.680764	1.264236
H	0.722042	1.064108	1.257982
C	-1.288014	1.477655	2.182458
H	-0.778138	2.297840	2.671214
H	-2.252586	1.706409	1.747395
C	-0.981574	0.121925	2.584421
C	-1.990748	-0.909007	2.101194
H	-1.612281	-1.914741	2.288448
H	-2.939563	-0.796963	2.629642
Au	-0.157274	0.072608	-1.738380
P	0.660206	0.104162	-3.908070
C	-0.348316	1.097713	-5.035810
C	2.332318	0.782347	-4.045181
C	0.749348	-1.535057	-4.670051
H	-0.246833	-1.980861	-4.690881
H	1.134132	-1.454116	-5.689351
H	1.409735	-2.174386	-4.081277
H	-1.363152	0.696872	-5.065268
H	0.081920	1.075850	-6.039784
H	-0.385916	2.128312	-4.678101
H	2.340222	1.807890	-3.671371
H	2.657245	0.771973	-5.088134
H	3.018467	0.182815	-3.444085
C	-0.106736	-0.176184	3.755841
C	0.716212	-1.303924	3.734980
C	-0.121706	0.649964	4.872648
C	1.518005	-1.589369	4.829641
H	0.734410	-1.945282	2.860703
C	0.685450	0.352990	5.968864
H	-0.762798	1.523400	4.911772
C	1.509628	-0.766921	5.951239
H	2.163545	-2.460964	4.814939
O	0.623977	1.198270	7.036987
H	2.137048	-0.991943	6.808490
H	1.223221	0.882292	7.727752

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	1.100160
C1	C11	1.536425
C1	C4	1.489917
C1	H2	1.090957
C4	Au14	2.034074
C4	C5	1.400699
C5	C10	1.592527
C5	C7	1.574186
C5	H6	1.080421
C7	C10	1.446888
C7	H9	1.082593
C7	H8	1.082386
C10	C28	1.492124
C10	C11	1.521434
C11	H12	1.090781
C11	H13	1.091815
Au14	P15	2.318798
P15	C17	1.809611
P15	C18	1.809862
P15	C16	1.809988
C16	H24	1.091560
C16	H22	1.091528
C16	H23	1.092495
C17	H27	1.091584
C17	H25	1.091574
C17	H26	1.092445
C18	H20	1.092512
C18	H21	1.091562
C18	H19	1.091582
C28	C29	1.396236
C28	C30	1.389245
C29	C31	1.386591
C29	H32	1.084450
C30	H34	1.084168
C30	C33	1.393336
C31	C35	1.390853
C31	H36	1.084719
C33	O37	1.363512
C33	C35	1.390604
C35	H38	1.085896
O37	H39	0.967518

Solvation input


CPCM Dielectric	-0.07473796832568Eh
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	-1137.00656830054641	Eh
Nuclear Repulsion	1522.58868112132359	Eh
Electronic Energy	-2659.51318309098451	Eh
One Electron Energy	-4610.29225086247152	Eh
Two Electron Energy	1950.77906777148701	Eh
Potential Energy	-2179.94434748290041	Eh
Kinetic Energy	1042.93777918235423	Eh
Virial Ratio	2.09019597429095

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	23.257982914	-23.215765755	0.042217159
y	-7.771127604	7.681828789	-0.089298815
z	241.388288379	-243.011631637	-1.623343258
μ [Debye]			4.133841907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1137.0065683	Eh
Dispersion correction	-0.10317792	Eh
Final Single Point Energy	-1137.10974622	Eh
CPCM Dielectric	-0.07473797	Eh
Nuclear Repulsion	1522.58868112	Eh

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