SP_F10

Title:	SP_F10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484976
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
SP_F10
C	-0.819773	-1.573232	0.909136
H	0.229332	-1.815829	1.105453
H	-1.208922	-2.356888	0.255518
C	-0.912489	-0.222896	0.257141
C	-1.414207	0.811094	0.932135
H	-1.457768	1.812912	0.515481
C	-1.965174	0.745672	2.382450
H	-1.747475	1.682180	2.887072
H	-3.048318	0.597993	2.344259
C	-1.319850	-0.426204	2.986119
C	-1.617154	-1.664146	2.259600
H	-1.355943	-2.573883	2.792126
H	-2.678669	-1.674193	2.006589
Au	-0.213202	-0.025060	-1.677061
P	0.568590	0.196642	-3.837041
C	-0.036941	1.674760	-4.693967
C	2.373448	0.306396	-3.964622
C	0.120976	-1.177238	-4.931528
H	-0.966307	-1.260934	-4.983470
H	0.521277	-1.009962	-5.934337
H	0.524991	-2.108435	-4.529541
H	-1.127377	1.647180	-4.739149
H	0.368156	1.719491	-5.707702
H	0.268052	2.565398	-4.141088
H	2.726241	1.169706	-3.397036
H	2.675173	0.410128	-5.009615
H	2.822760	-0.595718	-3.544796
C	-0.357718	-0.345279	4.032301
C	0.467135	-1.452509	4.326246
C	-0.196532	0.845075	4.778867
C	1.427686	-1.352057	5.311427
H	0.371894	-2.373382	3.767376
C	0.746826	0.942220	5.783922
H	-0.837359	1.695263	4.586472
C	1.559970	-0.169589	6.032445
H	2.074913	-2.193615	5.527927
H	2.311589	-0.105960	6.813831
C	0.906797	2.199441	6.595538
H	0.708896	2.003018	7.652524
H	1.927929	2.581093	6.516474
H	0.220138	2.975532	6.254392

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	1.502365
C1	H3	1.092140
C1	C11	1.570934
C1	H2	1.094539
C4	Au14	2.066223
C4	C5	1.332844
C5	H6	1.085881
C5	C7	1.552823
C7	H9	1.093832
C7	H8	1.085856
C7	C10	1.467703
C10	C28	1.423637
C10	C11	1.465851
C11	H13	1.091297
C11	H12	1.086019
Au14	P15	2.307783
P15	C17	1.812687
P15	C16	1.812684
P15	C18	1.812679
C16	H22	1.091720
C16	H24	1.091756
C16	H23	1.092595
C17	H25	1.091751
C17	H26	1.092616
C17	H27	1.091762
C18	H19	1.091736
C18	H20	1.092634
C18	H21	1.091764
C28	C30	1.414314
C28	C29	1.411646
C29	C31	1.379612
C29	H32	1.081394
C30	H34	1.081894
C30	C33	1.381846
C31	H36	1.083510
C31	C35	1.391257
C33	C38	1.504964
C33	C35	1.399674
C35	H37	1.086068
C38	H41	1.090962
C38	H40	1.092987
C38	H39	1.093145

Solvation input


CPCM Dielectric	-0.07010365282985Eh
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

Total SCF energy

	Value	Units
Total Energy	-1101.07792450066745	Eh
Nuclear Repulsion	1505.19376319844514	Eh
Electronic Energy	-2606.19337468458889	Eh
One Electron Energy	-4525.31703431892765	Eh
Two Electron Energy	1919.12365963433854	Eh
Potential Energy	-2108.16351645603663	Eh
Kinetic Energy	1007.08559195536918	Eh
Virial Ratio	2.09333102697140

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	24.825598332	-24.540109790	0.285488543
y	4.351810844	-4.682400870	-0.330590027
z	253.223872532	-250.456662225	2.767210307
μ [Debye]			7.120776377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.0779245	Eh
Dispersion correction	-0.10807567	Eh
Final Single Point Energy	-1101.18600017	Eh
CPCM Dielectric	-0.07010365	Eh
Nuclear Repulsion	1505.1937632	Eh

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