Sulfoxaflor_CONF21_octanol

Title:	Sulfoxaflor_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352587
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_CONF21_octanol
S	-2.535305	0.545635	0.579016
F	4.373204	-1.657664	-0.568497
F	4.685833	0.444763	-0.228542
F	4.151454	-0.845882	1.408848
O	-1.949295	1.835251	0.942128
N	-4.090624	0.476518	0.339115
N	1.710842	-1.433831	0.033485
N	-5.168209	2.048393	-1.234573
C	-1.669310	-0.084621	-0.904982
C	-0.197229	-0.152992	-0.616374
C	-2.309283	-1.366523	-1.409332
C	-2.306139	-0.642501	1.862093
C	0.609969	0.963249	-0.785384
C	0.413939	-1.332580	-0.192757
C	1.973156	0.864519	-0.554031
C	2.466516	-0.362593	-0.151651
C	3.929019	-0.599381	0.113614
C	-4.623165	1.326721	-0.507359
H	-1.853314	0.719971	-1.625748
H	-2.289796	-2.177335	-0.683224
H	-3.341477	-1.197574	-1.707106
H	-1.762876	-1.697100	-2.292439
H	-2.883162	-0.293366	2.718434
H	-2.662012	-1.621331	1.550094
H	-1.249922	-0.677207	2.121809
H	0.186661	1.901903	-1.118827
H	-0.164136	-2.235995	-0.037790
H	2.612437	1.724332	-0.694121

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	C9	1.830142
S1	N6	1.575229
S1	O5	1.462316
S1	C12	1.763653
F2	C17	1.335117
F3	C17	1.334194
F4	C17	1.337113
N6	C18	1.312617
N7	C16	1.323960
N7	C14	1.320377
N8	C18	1.160484
C9	H19	1.095778
C9	C11	1.518949
C9	C10	1.501663
C10	C13	1.387850
C10	C14	1.394419
C11	H20	1.088590
C11	H22	1.089826
C11	H21	1.087491
C12	H25	1.088233
C12	H24	1.087243
C12	H23	1.090032
C13	H26	1.082333
C13	C15	1.386200
C14	H27	1.083672
C15	C16	1.382432
C15	H28	1.080548
C16	C17	1.505108

Solvation input


CPCM Dielectric	-0.04590034Eh
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	-1324.37547845	Eh
Nuclear Repulsion	1498.94758364	Eh
Electronic Energy	-2823.32306210	Eh
One Electron Energy	-4795.05734395	Eh
Two Electron Energy	1971.73428186	Eh
Potential Energy	-2644.33892057	Eh
Kinetic Energy	1319.96344212	Eh
Virial Ratio	2.00334254
Dispersion correction	-0.014148823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.78458	25.98371	1.19913
y	-3.30384	1.17453	-2.12931
z	-2.08188	2.45737	0.37549
μ [Debye]			6.28440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37547845	Eh
Final Single Point Energy	-1324.38962728
CPCM Dielectric	-0.04590034	Eh
Nuclear Repulsion	1498.94758364	Eh
Dispersion correction	-0.014148823	Eh

Report data

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