SP_alt-constrF24

Title:	SP_alt-constrF24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485055
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H19F6AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

44
SP_alt-constrF24
Au	-0.332606	-2.964096	0.035060
C	0.089302	-0.681869	1.915143
C	-0.721905	-1.164610	0.976697
C	-0.955591	1.421085	1.804069
C	-0.191038	0.618090	2.744401
H	-0.781330	0.355444	3.623409
C	-1.935430	-0.401996	0.547809
H	-2.828790	-1.029330	0.533975
H	-1.785881	-0.029708	-0.470009
C	-2.252746	0.844903	1.473124
P	0.091566	-4.973836	-1.014631
C	1.748511	-5.095637	-1.738158
C	-0.036375	-6.416841	0.074152
H	1.033513	-1.143300	2.185052
C	-1.033799	-5.335567	-2.387990
H	-0.954168	-4.548166	-3.139982
H	-0.782413	-6.297707	-2.840595
H	-2.060657	-5.365134	-2.018476
H	1.882270	-4.302959	-2.476830
H	1.880825	-6.067510	-2.219561
H	2.497614	-4.973780	-0.953397
H	0.679987	-6.318316	0.892056
H	0.172515	-7.332526	-0.484111
H	-1.042811	-6.468442	0.493904
H	0.760676	1.047521	3.043432
H	-2.932803	1.520150	0.961179
H	-2.715345	0.458300	2.381469
C	-0.391916	2.538553	1.088130
C	-0.981752	2.980116	-0.104010
C	0.762129	3.188574	1.563051
C	-0.411973	4.021538	-0.816352
H	-1.869020	2.496373	-0.491492
C	1.298632	4.240423	0.853080
H	1.216815	2.886320	2.495401
C	0.723379	4.660179	-0.344486
C	-1.064285	4.451300	-2.107848
C	2.521489	4.970497	1.351661
H	1.160029	5.483329	-0.897738
F	-0.380684	5.425046	-2.728296
F	-2.315186	4.911017	-1.899693
F	-1.170228	3.422201	-2.972871
F	3.004170	4.444514	2.488773
F	2.254902	6.269947	1.594556
F	3.517321	4.942694	0.443359

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	P11	2.306692
Au1	C3	2.067942
C2	C5	1.567212
C2	H14	1.085036
C2	C3	1.331081
C3	C7	1.496051
C4	C10	1.457437
C4	C28	1.441885
C4	C5	1.453811
C5	H25	1.086089
C5	H6	1.090909
C7	C10	1.584820
C7	H8	1.091710
C7	H9	1.094037
C10	H26	1.086519
C10	H27	1.090207
P11	C12	1.812124
P11	C13	1.812203
P11	C15	1.812018
C12	H20	1.092608
C12	H19	1.091726
C12	H21	1.091721
C13	H23	1.092599
C13	H22	1.091718
C13	H24	1.091681
C15	H16	1.091711
C15	H17	1.092593
C15	H18	1.091720
C28	C29	1.401457
C28	C30	1.407088
C29	H32	1.082310
C29	C31	1.384427
C30	H34	1.080451
C30	C33	1.377781
C31	C36	1.509360
C31	C35	1.385476
C33	C37	1.508963
C33	C35	1.393297
C35	H38	1.083664
C36	F39	1.341807
C36	F40	1.348859
C36	F41	1.348530
C37	F44	1.348135
C37	F43	1.348568
C37	F42	1.342633

Solvation input


CPCM Dielectric	-0.08459271474900Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1736.16126747313297	Eh
Nuclear Repulsion	2565.12204202141083	Eh
Electronic Energy	-4301.19443142881300	Eh
One Electron Energy	-7517.98979829238215	Eh
Two Electron Energy	3216.79536686356914	Eh
Potential Energy	-3376.37961432167322	Eh
Kinetic Energy	1640.21834684854048	Eh
Virial Ratio	2.05849399307655

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	36.762013906	-38.002088192	-1.240074287
y	374.715868216	-376.614021808	-1.898153592
z	-0.807085276	2.036689120	1.229603843
μ [Debye]			6.556014456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.16126747	Eh
Dispersion correction	-0.11726035	Eh
Final Single Point Energy	-1736.27852783	Eh
CPCM Dielectric	-0.08459271	Eh
Nuclear Repulsion	2565.12204202	Eh

Report data

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