Sulfoxaflor_CONF30_octanol

Title:	Sulfoxaflor_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352578
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_CONF30_octanol
S	-2.750666	-0.112891	0.178956
F	3.928275	-0.194904	1.465246
F	4.486353	-0.744681	-0.537477
F	4.094074	1.316435	-0.056357
O	-2.437626	-0.590540	1.524658
N	-2.439407	1.385191	-0.183762
N	1.669993	-1.178424	0.410916
N	-3.063503	3.232251	1.330307
C	-1.778355	-1.001595	-1.072662
C	-0.339099	-0.687098	-0.780677
C	-2.150788	-2.475012	-1.049739
C	-4.461253	-0.442498	-0.173968
C	0.286366	0.389554	-1.393967
C	0.407004	-1.441572	0.121390
C	1.607483	0.673940	-1.092820
C	2.246523	-0.143899	-0.178040
C	3.694955	0.063963	0.180297
C	-2.791918	2.333382	0.648852
H	-2.073468	-0.550258	-2.023225
H	-1.481043	-3.010975	-1.720899
H	-2.065438	-2.923875	-0.061207
H	-3.165361	-2.629998	-1.412941
H	-4.672403	-0.206479	-1.215341
H	-4.689515	-1.483765	0.045642
H	-5.048691	0.204864	0.478361
H	-0.249309	1.001947	-2.107232
H	-0.023763	-2.298286	0.625540
H	2.106620	1.507782	-1.565613

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	1.777443
S1	N6	1.572481
S1	O5	1.461867
S1	C9	1.817067
F2	C17	1.331369
F3	C17	1.339931
F4	C17	1.335660
N6	C18	1.310182
N7	C16	1.322686
N7	C14	1.322200
N8	C18	1.160218
C9	C11	1.519931
C9	H19	1.092871
C9	C10	1.501873
C10	C14	1.392704
C10	C13	1.387988
C11	H20	1.089160
C11	H21	1.089017
C11	H22	1.088712
C12	H25	1.090731
C12	H23	1.088461
C12	H24	1.088379
C13	C15	1.384527
C13	H26	1.081998
C14	H27	1.083368
C15	C16	1.383494
C15	H28	1.080724
C16	C17	1.506508

Solvation input


CPCM Dielectric	-0.04918543Eh
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	-1324.37507915	Eh
Nuclear Repulsion	1510.49885488	Eh
Electronic Energy	-2834.87393403	Eh
One Electron Energy	-4819.31496763	Eh
Two Electron Energy	1984.44103361	Eh
Potential Energy	-2644.34619069	Eh
Kinetic Energy	1319.97111154	Eh
Virial Ratio	2.00333641
Dispersion correction	-0.013799604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.51004	29.11090	-2.39914
y	-10.05839	6.94790	-3.11049
z	-9.23043	5.38169	-3.84874
μ [Debye]			13.97847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37507915	Eh
Final Single Point Energy	-1324.38887876
CPCM Dielectric	-0.04918543	Eh
Nuclear Repulsion	1510.49885488	Eh
Dispersion correction	-0.013799604	Eh

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