SP_constrF20

Title:	SP_constrF20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485061
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18F6AuNO2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
SP_constrF20
Au	-0.176631	-3.340004	-0.032109
C	-1.685008	-0.999556	1.040448
C	-1.367198	-1.650316	-0.080040
C	-2.353795	0.827270	-0.085913
C	-2.780656	0.129622	1.101698
H	-3.771222	-0.308445	1.005290
C	-1.819641	-1.147464	-1.409383
H	-2.328793	-1.915200	-1.995313
H	-0.931631	-0.848577	-1.973828
C	-2.738336	0.142889	-1.319526
P	1.152217	-5.225365	0.016011
C	2.330054	-5.256305	1.391956
C	0.223624	-6.773459	0.168703
H	-1.210542	-1.171002	2.000658
C	2.169546	-5.442147	-1.467043
H	2.826060	-4.578134	-1.586770
H	2.773240	-6.348831	-1.382585
H	1.523021	-5.516173	-2.343556
H	2.989294	-4.388646	1.326018
H	2.927294	-6.170540	1.358117
H	1.785592	-5.212640	2.337217
H	-0.360176	-6.757869	1.091017
H	0.908330	-7.624716	0.185536
H	-0.459049	-6.872523	-0.677450
H	-2.687105	0.664837	2.040247
H	-2.615100	0.724545	-2.227305
H	-3.771820	-0.191923	-1.229894
C	-1.435861	1.962837	-0.059278
C	-0.937244	2.452912	1.152877
C	-1.030181	2.570744	-1.249105
C	-0.046739	3.509086	1.180066
H	-1.225537	2.002024	2.091052
C	-0.143968	3.635557	-1.240208
H	-1.407263	2.228500	-2.201005
C	0.341899	4.090112	-0.022946
C	0.465730	3.999425	2.522421
C	0.270189	4.246939	-2.567123
N	1.298304	5.222251	-0.003130
F	0.337424	3.053951	3.464400
F	-0.211274	5.078726	2.947167
F	1.767228	4.333528	2.467750
F	-0.646474	4.006407	-3.515750
F	1.435943	3.740505	-3.001485
F	0.414730	5.581014	-2.483584
O	0.895188	6.268011	0.452632
O	2.403830	5.005379	-0.444746

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	C3	2.067557
Au1	P11	2.307106
C2	C5	1.574560
C2	C3	1.334161
C2	H14	1.084673
C3	C7	1.491549
C4	C5	1.441993
C4	C28	1.460419
C4	C10	1.462207
C5	H25	1.084473
C5	H6	1.087391
C7	H9	1.093843
C7	H8	1.091773
C7	C10	1.586533
C10	H26	1.085161
C10	H27	1.090056
P11	C13	1.811683
P11	C15	1.811464
P11	C12	1.811486
C12	H19	1.091686
C12	H20	1.092550
C12	H21	1.091725
C13	H23	1.092586
C13	H22	1.091663
C13	H24	1.091710
C15	H16	1.091725
C15	H17	1.092545
C15	H18	1.091673
C28	C29	1.399326
C28	C30	1.396358
C29	H32	1.080086
C29	C31	1.381753
C30	C33	1.385381
C30	H34	1.079553
C31	C36	1.518214
C31	C35	1.391355
C33	C37	1.518558
C33	C35	1.387232
C35	N38	1.482175
C36	F39	1.340786
C36	F41	1.344809
C36	F40	1.342995
C37	F44	1.344480
C37	F43	1.343178
C37	F42	1.340903
N38	O45	1.209891
N38	O46	1.210060

Solvation input


CPCM Dielectric	-0.09417467097831Eh
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
N	1.8900
F	1.7300
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1940.74626414894215	Eh
Nuclear Repulsion	3135.24225579529502	Eh
Electronic Energy	-5075.89038391363829	Eh
One Electron Energy	-8932.76266403314003	Eh
Two Electron Energy	3856.87228011950128	Eh
Potential Energy	-3784.89096966751640	Eh
Kinetic Energy	1844.14470551857403	Eh
Virial Ratio	2.05238285170426

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.719722637	-20.757480840	-3.037758203
y	420.844201643	-425.826150445	-4.981948802
z	-2.065597937	1.819436562	-0.246161375
μ [Debye]			14.844706202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1940.74626415	Eh
Dispersion correction	-0.12563988	Eh
Final Single Point Energy	-1940.87190403	Eh
CPCM Dielectric	-0.09417467	Eh
Nuclear Repulsion	3135.2422558	Eh

Report data

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