Sulfoxaflor_CONF12_octanol

Title:	Sulfoxaflor_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352591
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_CONF12_octanol
S	-2.823448	-0.387636	-0.471775
F	3.959354	0.017671	-1.500985
F	4.244270	1.188205	0.282841
F	4.459776	-0.952849	0.350870
O	-4.210935	-0.694107	-0.127385
N	-2.460192	1.082294	-0.894932
N	1.805824	-1.324389	-0.117409
N	-3.199523	3.033726	0.425837
C	-1.764497	-0.948205	0.917930
C	-0.336092	-0.590171	0.648022
C	-2.334446	-0.407047	2.221435
C	-2.291875	-1.313163	-1.878564
C	0.182678	0.672270	0.901209
C	0.530677	-1.552526	0.134297
C	1.521419	0.920929	0.642597
C	2.283117	-0.115846	0.136135
C	3.745136	0.041018	-0.180550
C	-2.873205	2.088513	-0.162534
H	-1.881746	-2.036337	0.894612
H	-1.707228	-0.766057	3.036917
H	-2.349149	0.680458	2.269027
H	-3.342939	-0.775576	2.394952
H	-2.416441	-2.372084	-1.660514
H	-2.936113	-1.024917	-2.708748
H	-1.256075	-1.084111	-2.116198
H	-0.431096	1.463979	1.310527
H	0.169058	-2.554786	-0.071712
H	1.939606	1.897762	0.839467

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	1.462070
S1	N6	1.572168
S1	C12	1.765850
S1	C9	1.834910
F2	C17	1.337902
F3	C17	1.334130
F4	C17	1.334500
N6	C18	1.311283
N7	C16	1.323884
N7	C14	1.319622
N8	C18	1.160212
C9	H19	1.094679
C9	C11	1.522110
C9	C10	1.497124
C10	C14	1.393316
C10	C13	1.388158
C11	H21	1.088645
C11	H22	1.087649
C11	H20	1.089634
C12	H25	1.087114
C12	H23	1.088290
C12	H24	1.089648
C13	H26	1.082157
C13	C15	1.385979
C14	H27	1.085234
C15	H28	1.080667
C15	C16	1.382603
C16	C17	1.504126

Solvation input


CPCM Dielectric	-0.04460963Eh
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	-1324.37537397	Eh
Nuclear Repulsion	1516.34210790	Eh
Electronic Energy	-2840.71748188	Eh
One Electron Energy	-4830.10602853	Eh
Two Electron Energy	1989.38854666	Eh
Potential Energy	-2644.34896141	Eh
Kinetic Energy	1319.97358744	Eh
Virial Ratio	2.00333475
Dispersion correction	-0.014672738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.02833	25.39512	0.36678
y	-6.36655	3.34171	-3.02484
z	4.67089	-4.61059	0.06030
μ [Debye]			7.74635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37537397	Eh
Final Single Point Energy	-1324.39004671
CPCM Dielectric	-0.04460963	Eh
Nuclear Repulsion	1516.3421079	Eh
Dispersion correction	-0.014672738	Eh

Report data

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