Sulfoxaflor_CONF25_octanol

Title:	Sulfoxaflor_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352583
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_CONF25_octanol
S	-2.817175	-0.175093	-0.362727
F	4.565805	-0.726698	0.663154
F	4.207363	-0.307956	-1.412209
F	4.113602	1.281875	0.035534
O	-4.164371	-0.739664	-0.435219
N	-2.610157	1.162677	0.434316
N	1.836780	-1.251478	-0.696031
N	-3.936625	3.175159	-0.103711
C	-1.704463	-1.315303	0.500358
C	-0.271741	-0.888331	0.374038
C	-2.208902	-1.478615	1.927108
C	-2.188816	0.007667	-2.015187
C	0.285724	0.130304	1.136888
C	0.559762	-1.548036	-0.526981
C	1.622736	0.446715	0.966506
C	2.347837	-0.273933	0.031896
C	3.815409	-0.003343	-0.178741
C	-3.333479	2.209197	0.118687
H	-1.855308	-2.249868	-0.049400
H	-2.145883	-0.555669	2.499442
H	-3.238732	-1.831563	1.945760
H	-1.593919	-2.230215	2.420020
H	-2.873099	0.673817	-2.542233
H	-1.192516	0.442309	-1.996079
H	-2.183056	-0.966209	-2.503427
H	-0.303808	0.678540	1.858352
H	0.168958	-2.358425	-1.133701
H	2.072610	1.235785	1.552718

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	C12	1.777318
S1	N6	1.570911
S1	C9	1.811939
S1	O5	1.462509
F2	C17	1.339822
F3	C17	1.329609
F4	C17	1.336644
N6	C18	1.310733
N7	C16	1.321609
N7	C14	1.321855
N8	C18	1.160314
C9	C11	1.522086
C9	H19	1.094714
C9	C10	1.500318
C10	C14	1.392280
C10	C13	1.389361
C11	H20	1.087827
C11	H22	1.089068
C11	H21	1.088793
C12	H24	1.087149
C12	H23	1.090769
C12	H25	1.089425
C13	H26	1.081028
C13	C15	1.384466
C14	H27	1.085158
C15	C16	1.385136
C15	H28	1.081047
C16	C17	1.507101

Solvation input


CPCM Dielectric	-0.04471681Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1324.37573170	Eh
Nuclear Repulsion	1503.87415830	Eh
Electronic Energy	-2828.24989000	Eh
One Electron Energy	-4804.86132326	Eh
Two Electron Energy	1976.61143326	Eh
Potential Energy	-2644.34232435	Eh
Kinetic Energy	1319.96659265	Eh
Virial Ratio	2.00334034
Dispersion correction	-0.014158025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.17644	25.31058	1.13414
y	-6.71437	3.91435	-2.80002
z	2.75828	-2.64843	0.10984
μ [Debye]			7.68382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.3757317	Eh
Final Single Point Energy	-1324.38988973
CPCM Dielectric	-0.04471681	Eh
Nuclear Repulsion	1503.8741583	Eh
Dispersion correction	-0.014158025	Eh

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