Sulfoxaflor_CONF13_water

Title:	Sulfoxaflor_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352572
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H10F3N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Sulfoxaflor_CONF13_water
S	-2.812514	-0.428068	-0.455647
F	4.299274	-1.012548	-0.745247
F	3.926417	1.091912	-0.987917
F	4.431570	0.309334	0.947086
O	-4.217358	-0.645292	-0.102486
N	-2.407987	0.981675	-1.033217
N	1.798227	-1.377488	0.019323
N	-3.138871	3.075266	0.058115
C	-1.779067	-0.856554	0.999740
C	-0.342546	-0.547931	0.704651
C	-2.355141	-0.169024	2.229136
C	-2.300576	-1.521845	-1.739928
C	0.187406	0.732350	0.823263
C	0.516504	-1.564287	0.300916
C	1.523340	0.937694	0.534979
C	2.279093	-0.151902	0.132380
C	3.741508	0.047343	-0.171639
C	-2.814842	2.062197	-0.412954
H	-1.914381	-1.939050	1.089306
H	-2.349088	0.917107	2.159341
H	-3.372551	-0.498702	2.424711
H	-1.745964	-0.451262	3.086678
H	-2.451946	-2.543294	-1.396660
H	-2.935181	-1.318305	-2.601517
H	-1.258042	-1.349510	-1.994223
H	-0.417607	1.569460	1.145816
H	0.146267	-2.579382	0.205908
H	1.953639	1.925726	0.623802

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N6	1.576263
S1	O5	1.464751
S1	C12	1.762897
S1	C9	1.835692
F2	C17	1.327968
F3	C17	1.338516
F4	C17	1.340287
N6	C18	1.310643
N7	C16	1.321391
N7	C14	1.325520
N8	C18	1.163275
C9	H19	1.094591
C9	C11	1.521832
C9	C10	1.498639
C10	C14	1.390665
C10	C13	1.390697
C11	H22	1.089097
C11	H20	1.088388
C11	H21	1.087226
C12	H25	1.086850
C12	H23	1.088165
C12	H24	1.089260
C13	H26	1.082051
C13	C15	1.382025
C14	H27	1.084675
C15	H28	1.081320
C15	C16	1.385810
C16	C17	1.506912

Solvation input


CPCM Dielectric	-0.05255486Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1324.37227526	Eh
Nuclear Repulsion	1516.63316110	Eh
Electronic Energy	-2841.00543636	Eh
One Electron Energy	-4830.62535169	Eh
Two Electron Energy	1989.61991533	Eh
Potential Energy	-2644.31427420	Eh
Kinetic Energy	1319.94199894	Eh
Virial Ratio	2.00335642
Dispersion correction	-0.014732426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.17999	25.55619	0.37620
y	-6.27363	2.97017	-3.30347
z	5.15951	-4.77826	0.38125
μ [Debye]			8.50640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37227526	Eh
Final Single Point Energy	-1324.38700768
CPCM Dielectric	-0.05255486	Eh
Nuclear Repulsion	1516.6331611	Eh
Dispersion correction	-0.014732426	Eh

Report data

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