Sulfoxaflor_CONF18_octanol

Title:	Sulfoxaflor_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352588
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_CONF18_octanol
S	-2.897970	-0.161482	0.242091
F	4.325539	-0.529481	-0.236371
F	3.813843	1.543982	-0.500901
F	3.590154	0.615538	1.426094
O	-2.744789	-0.702032	1.592689
N	-2.551602	1.353556	-0.003620
N	1.477768	-0.830630	0.613206
N	-0.582093	2.399340	1.060488
C	-1.929624	-1.189964	-0.926066
C	-0.495633	-0.799145	-0.728244
C	-2.253969	-2.659690	-0.726896
C	-4.572009	-0.255264	-0.312097
C	0.121347	0.066889	-1.619487
C	0.240743	-1.228939	0.375063
C	1.419294	0.484503	-1.378936
C	2.039798	0.015477	-0.235121
C	3.448106	0.418289	0.117111
C	-1.491138	1.866847	0.573703
H	-2.265237	-0.856484	-1.911756
H	-3.305496	-2.866430	-0.923734
H	-1.671224	-3.238503	-1.443008
H	-2.012126	-3.015750	0.272223
H	-4.638594	0.079838	-1.344432
H	-4.916388	-1.282754	-0.216890
H	-5.160198	0.395120	0.334567
H	-0.409489	0.422635	-2.493538
H	-0.180739	-1.919729	1.095499
H	1.910186	1.161089	-2.063788

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	O5	1.462797
S1	C12	1.765878
S1	N6	1.573431
S1	C9	1.833047
F2	C17	1.339069
F3	C17	1.335248
F4	C17	1.331361
N6	C18	1.312004
N7	C14	1.321209
N7	C16	1.323417
N8	C18	1.160548
C9	H19	1.093357
C9	C11	1.518210
C9	C10	1.499401
C10	C13	1.387441
C10	C14	1.394367
C11	H20	1.089585
C11	H22	1.087890
C11	H21	1.089694
C12	H23	1.087402
C12	H25	1.089560
C12	H24	1.087841
C13	C15	1.384533
C13	H26	1.082731
C14	H27	1.083451
C15	H28	1.080632
C15	C16	1.383229
C16	C17	1.506538

Solvation input


CPCM Dielectric	-0.05176336Eh
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	-1324.37426449	Eh
Nuclear Repulsion	1547.03155898	Eh
Electronic Energy	-2871.40582347	Eh
One Electron Energy	-4893.51541905	Eh
Two Electron Energy	2022.10959558	Eh
Potential Energy	-2644.34911865	Eh
Kinetic Energy	1319.97485416	Eh
Virial Ratio	2.00333295
Dispersion correction	-0.015130241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.04157	27.91961	-4.12196
y	-12.04940	9.21116	-2.83825
z	-8.83105	4.95617	-3.87488
μ [Debye]			16.08798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37426449	Eh
Final Single Point Energy	-1324.38939473
CPCM Dielectric	-0.05176336	Eh
Nuclear Repulsion	1547.03155898	Eh
Dispersion correction	-0.015130241	Eh

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