Sulfoxaflor_CONF31_octanol

Title:	Sulfoxaflor_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352577
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_CONF31_octanol
S	-2.797425	-0.013754	0.119007
F	4.332378	-0.510589	1.113635
F	4.430074	-0.196673	-1.012924
F	3.868094	1.421525	0.286551
O	-2.784658	-0.243697	1.564193
N	-2.234860	1.346555	-0.434737
N	1.743629	0.023179	-1.212728
N	-3.149080	3.499377	0.359299
C	-1.752881	-1.215508	-0.748949
C	-0.323566	-0.883638	-0.434063
C	-2.173674	-2.624428	-0.364312
C	-4.450436	-0.252172	-0.489536
C	0.259050	-1.181291	0.789030
C	0.469299	-0.266050	-1.398141
C	1.595348	-0.872964	0.994155
C	2.288314	-0.279732	-0.044633
C	3.738707	0.104448	0.087370
C	-2.748321	2.467256	0.011973
H	-1.953302	-1.036428	-1.808593
H	-3.192569	-2.841938	-0.681917
H	-1.518084	-3.326441	-0.878908
H	-2.093669	-2.811710	0.705302
H	-5.068573	0.535257	-0.056304
H	-4.454210	-0.172931	-1.574374
H	-4.824200	-1.221871	-0.167116
H	-0.300630	-1.658290	1.581715
H	0.048867	-0.010797	-2.364762
H	2.063288	-1.097312	1.941900

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	1.463420
S1	N6	1.572753
S1	C12	1.777530
S1	C9	1.813459
F2	C17	1.335641
F3	C17	1.333907
F4	C17	1.338322
N6	C18	1.311168
N7	C16	1.323965
N7	C14	1.319829
N8	C18	1.160395
C9	H19	1.093199
C9	C11	1.519891
C9	C10	1.500744
C10	C13	1.387082
C10	C14	1.392658
C11	H21	1.089692
C11	H22	1.088829
C11	H20	1.089188
C12	H25	1.088104
C12	H24	1.087735
C12	H23	1.090792
C13	C15	1.386663
C13	H26	1.081258
C14	H27	1.084561
C15	C16	1.382464
C15	H28	1.080519
C16	C17	1.506207

Solvation input


CPCM Dielectric	-0.04880058Eh
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	-1324.37575513	Eh
Nuclear Repulsion	1506.44247157	Eh
Electronic Energy	-2830.81822669	Eh
One Electron Energy	-4811.10396306	Eh
Two Electron Energy	1980.28573636	Eh
Potential Energy	-2644.34289784	Eh
Kinetic Energy	1319.96714271	Eh
Virial Ratio	2.00333994
Dispersion correction	-0.013754870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.56551	29.36817	-2.19734
y	-13.52239	8.64203	-4.88037
z	-3.34127	2.10309	-1.23818
μ [Debye]			13.96356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37575513	Eh
Final Single Point Energy	-1324.38951
CPCM Dielectric	-0.04880058	Eh
Nuclear Repulsion	1506.44247157	Eh
Dispersion correction	-0.013754870	Eh

Report data

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