Sulfoxaflor_CONF26_octanol

Title:	Sulfoxaflor_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352582
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_CONF26_octanol
S	-2.496084	0.078186	0.542666
F	4.004334	-0.889743	1.504427
F	4.530442	-1.368312	-0.524912
F	4.635538	0.667977	0.167206
O	-1.838499	0.658638	1.712096
N	-4.028159	0.372292	0.325502
N	1.951513	0.873217	0.307380
N	-4.888198	2.684361	0.469001
C	-1.559726	0.593557	-0.947677
C	-0.115298	0.256987	-0.722627
C	-2.193757	0.042723	-2.210135
C	-2.462190	-1.684686	0.599312
C	0.473148	-0.896572	-1.218554
C	0.685295	1.116667	0.031369
C	1.807093	-1.155491	-0.940010
C	2.492807	-0.239249	-0.165663
C	3.925701	-0.457253	0.240180
C	-4.438925	1.616398	0.404206
H	-1.686723	1.682222	-0.919287
H	-3.225723	0.374180	-2.306575
H	-1.643912	0.428919	-3.068078
H	-2.177014	-1.044586	-2.264893
H	-3.048626	-1.978817	1.469646
H	-2.899011	-2.108168	-0.301456
H	-1.431836	-2.010833	0.724652
H	-0.086729	-1.601165	-1.819252
H	0.278528	2.045058	0.416034
H	2.276226	-2.050746	-1.322387

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	1.575091
S1	C12	1.764107
S1	O5	1.461817
S1	C9	1.833984
F2	C17	1.338488
F3	C17	1.334581
F4	C17	1.332417
N6	C18	1.312525
N7	C14	1.318620
N7	C16	1.324519
N8	C18	1.160426
C9	H19	1.096415
C9	C11	1.516316
C9	C10	1.500100
C10	C14	1.395890
C10	C13	1.386691
C11	H20	1.088172
C11	H22	1.088816
C11	H21	1.089744
C12	H25	1.087985
C12	H23	1.089909
C12	H24	1.086983
C13	C15	1.387096
C13	H26	1.082013
C14	H27	1.084129
C15	H28	1.080638
C15	C16	1.381780
C16	C17	1.505131

Solvation input


CPCM Dielectric	-0.04925347Eh
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	-1324.37508766	Eh
Nuclear Repulsion	1502.53644492	Eh
Electronic Energy	-2826.91153257	Eh
One Electron Energy	-4802.38577225	Eh
Two Electron Energy	1975.47423967	Eh
Potential Energy	-2644.34868973	Eh
Kinetic Energy	1319.97360208	Eh
Virial Ratio	2.00333453
Dispersion correction	-0.014139979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.30253	26.01496	0.71243
y	-4.89538	0.95363	-3.94175
z	-10.17537	7.40311	-2.77226
μ [Debye]			12.38207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37508766	Eh
Final Single Point Energy	-1324.38922763
CPCM Dielectric	-0.04925347	Eh
Nuclear Repulsion	1502.53644492	Eh
Dispersion correction	-0.014139979	Eh

Report data

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