Sulfoxaflor_CONF7_octanol

Title:	Sulfoxaflor_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352574
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_CONF7_octanol
S	-2.898850	-0.288605	-0.307809
F	4.430966	-0.607099	0.415429
F	3.864614	0.338826	-1.427823
F	4.020706	1.505195	0.371243
O	-4.236460	-0.854588	-0.177876
N	-2.863318	1.233516	0.076301
N	1.754833	-1.099400	-0.364246
N	-1.446821	2.924881	-1.025511
C	-1.787477	-1.195249	0.818263
C	-0.380179	-0.713131	0.638597
C	-2.344361	-1.065508	2.227952
C	-2.266379	-0.548194	-1.946602
C	0.098415	0.452958	1.218838
C	0.503766	-1.454071	-0.145373
C	1.410676	0.838071	0.987011
C	2.189590	0.024273	0.186379
C	3.633009	0.325657	-0.113522
C	-2.097984	2.099111	-0.533607
H	-1.869550	-2.233271	0.480349
H	-3.329326	-1.521023	2.306560
H	-1.679741	-1.595999	2.908186
H	-2.412220	-0.030689	2.558792
H	-2.228651	-1.621333	-2.129376
H	-2.971890	-0.082530	-2.635265
H	-1.280780	-0.104409	-2.068174
H	-0.527978	1.065436	1.853649
H	0.175112	-2.379829	-0.606454
H	1.794118	1.745715	1.430250

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	1.775683
S1	N6	1.570241
S1	C9	1.823511
S1	O5	1.458225
F2	C17	1.336622
F3	C17	1.334617
F4	C17	1.332898
N6	C18	1.306514
N7	C16	1.324705
N7	C14	1.318661
N8	C18	1.160982
C9	C11	1.521241
C9	H19	1.094720
C9	C10	1.498401
C10	C14	1.394618
C10	C13	1.387622
C11	H21	1.088971
C11	H20	1.088039
C11	H22	1.088536
C12	H25	1.087718
C12	H24	1.090342
C12	H23	1.089246
C13	H26	1.081888
C13	C15	1.387114
C14	H27	1.085190
C15	H28	1.080419
C15	C16	1.382022
C16	C17	1.504736

Solvation input


CPCM Dielectric	-0.04433673Eh
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	-1324.37357207	Eh
Nuclear Repulsion	1530.68267269	Eh
Electronic Energy	-2855.05624475	Eh
One Electron Energy	-4858.94520647	Eh
Two Electron Energy	2003.88896172	Eh
Potential Energy	-2644.33294348	Eh
Kinetic Energy	1319.95937141	Eh
Virial Ratio	2.00334419
Dispersion correction	-0.015108903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.09996	24.40337	-0.69659
y	-7.99201	5.15568	-2.83633
z	4.41605	-3.49403	0.92202
μ [Debye]			7.78477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37357207	Eh
Final Single Point Energy	-1324.38868097
CPCM Dielectric	-0.04433673	Eh
Nuclear Repulsion	1530.68267269	Eh
Dispersion correction	-0.015108903	Eh

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