SP_G6

Title:	SP_G6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485012
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuOP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
SP_G6
C	-2.204460	-0.956063	0.109897
H	-2.110357	-1.893500	-0.438731
H	-3.142585	-0.498294	-0.237902
C	-1.113694	-0.001453	-0.245251
C	-0.789815	0.796702	0.852972
H	0.108865	1.394021	0.908921
C	-1.997674	1.342919	1.695418
H	-1.721230	2.260984	2.198058
H	-2.956439	1.345665	1.191841
C	-1.433099	0.097870	2.159244
C	-2.143361	-1.140075	1.633067
H	-1.563086	-2.031607	1.874707
H	-3.128591	-1.239674	2.093677
Au	-0.183400	0.047748	-2.055319
P	0.869368	0.090306	-4.120207
C	0.210070	1.352686	-5.237318
C	2.645062	0.425926	-4.020958
C	0.732184	-1.466720	-5.032711
H	-0.321554	-1.698154	-5.199146
H	1.243991	-1.385557	-5.994476
H	1.181559	-2.271456	-4.447863
H	-0.852317	1.168682	-5.407519
H	0.742587	1.323439	-6.190804
H	0.329258	2.338328	-4.783660
H	2.805646	1.396049	-3.547032
H	3.082034	0.432222	-5.022234
H	3.127724	-0.345368	-3.417877
C	-0.594412	0.022506	3.385194
C	0.449644	-0.906141	3.467552
C	-0.836093	0.843076	4.478988
C	1.224970	-1.003033	4.604512
H	0.661677	-1.552768	2.621991
C	-0.067013	0.755388	5.637140
H	-1.646930	1.562733	4.443849
C	0.970223	-0.170901	5.701676
H	2.038596	-1.717224	4.666549
H	-0.289281	1.406618	6.471849
O	1.781886	-0.341033	6.774446
C	1.547434	0.481827	7.916218
H	2.292015	0.186879	8.654418
H	1.676448	1.540280	7.671855
H	0.545671	0.314362	8.322513

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	1.535461
C1	C4	1.492374
C1	H3	1.100270
C1	H2	1.090246
C4	Au14	2.035734
C4	C5	1.395723
C5	C10	1.615093
C5	H6	1.080530
C5	C7	1.570666
C7	C10	1.443616
C7	H8	1.082549
C7	H9	1.082972
C10	C28	1.487289
C10	C11	1.521132
C11	H12	1.090843
C11	H13	1.092135
Au14	P15	2.318166
P15	C16	1.810032
P15	C17	1.809856
P15	C18	1.809921
C16	H24	1.091559
C16	H23	1.092504
C16	H22	1.091555
C17	H25	1.091573
C17	H26	1.092492
C17	H27	1.091588
C18	H21	1.091598
C18	H20	1.092486
C18	H19	1.091616
C28	C30	1.388571
C28	C29	1.399722
C29	C31	1.379564
C29	H32	1.085384
C30	H34	1.084711
C30	C33	1.393014
C31	C35	1.400396
C31	H36	1.084391
C33	H37	1.081778
C33	C35	1.392133
C35	O38	1.355941
O38	C39	1.426783
C39	H41	1.093929
C39	H42	1.093915
C39	H40	1.089190

Solvation input


CPCM Dielectric	-0.07166863849365Eh
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	-1176.33626665480938	Eh
Nuclear Repulsion	1639.42204467983265	Eh
Electronic Energy	-2815.67979563453127	Eh
One Electron Energy	-4895.37810657078262	Eh
Two Electron Energy	2079.69831093625135	Eh
Potential Energy	-2258.39397807524347	Eh
Kinetic Energy	1082.05771142043409	Eh
Virial Ratio	2.08712895277149

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	23.274830945	-23.972884995	-0.698054050
y	-1.256267413	1.936993369	0.680725956
z	292.269043908	-293.923871076	-1.654827167
μ [Debye]			4.882052425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1176.33626665	Eh
Dispersion correction	-0.10787155	Eh
Final Single Point Energy	-1176.4441382	Eh
CPCM Dielectric	-0.07166864	Eh
Nuclear Repulsion	1639.42204468	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License