Sulfoxaflor_CONF33_water

Title:	Sulfoxaflor_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352560
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_CONF33_water
S	-2.786324	-0.011496	-0.388314
F	4.603738	-0.965377	-0.469089
F	4.111284	1.119476	-0.646718
F	4.286310	0.219475	1.297901
O	-4.154153	-0.504730	-0.569256
N	-2.546013	1.068052	0.737458
N	1.653529	0.095362	1.019376
N	-3.842192	3.171976	0.646155
C	-1.690044	-1.365267	0.096023
C	-0.245042	-0.965130	0.029510
C	-2.147614	-1.906489	1.442430
C	-2.180360	0.604311	-1.938487
C	0.544725	-1.398710	-1.025547
C	0.364816	-0.206642	1.025382
C	1.893113	-1.087077	-1.041679
C	2.393033	-0.347140	0.014430
C	3.855004	0.008917	0.057416
C	-3.248958	2.171925	0.650865
H	-1.890470	-2.108929	-0.681682
H	-2.025894	-1.185678	2.247398
H	-3.187638	-2.224883	1.408270
H	-1.543140	-2.782025	1.673469
H	-2.202846	-0.200850	-2.671481
H	-2.850962	1.406376	-2.248585
H	-1.171578	0.989403	-1.815537
H	0.115812	-1.990580	-1.824008
H	-0.203542	0.167582	1.866831
H	2.522459	-1.428557	-1.851266

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	1.774668
S1	N6	1.578143
S1	O5	1.465256
S1	C9	1.808068
F2	C17	1.336809
F3	C17	1.339711
F4	C17	1.330099
N6	C18	1.311551
N7	C16	1.323854
N7	C14	1.323640
N8	C18	1.162777
C9	H19	1.094545
C9	C11	1.521546
C9	C10	1.500855
C10	C13	1.387396
C10	C14	1.392477
C11	H21	1.088206
C11	H20	1.087363
C11	H22	1.088729
C12	H25	1.086763
C12	H23	1.089068
C12	H24	1.090494
C13	C15	1.384025
C13	H26	1.082505
C14	H27	1.082179
C15	C16	1.383038
C15	H28	1.080794
C16	C17	1.505318

Solvation input


CPCM Dielectric	-0.05681509Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1324.37125625	Eh
Nuclear Repulsion	1503.63171396	Eh
Electronic Energy	-2828.00297020	Eh
One Electron Energy	-4804.40149076	Eh
Two Electron Energy	1976.39852055	Eh
Potential Energy	-2644.33632930	Eh
Kinetic Energy	1319.96507305	Eh
Virial Ratio	2.00333811
Dispersion correction	-0.014125027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.88410	25.24560	1.36150
y	-9.01372	4.95906	-4.05466
z	-3.88815	1.20391	-2.68424
μ [Debye]			12.83523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37125625	Eh
Final Single Point Energy	-1324.38538127
CPCM Dielectric	-0.05681509	Eh
Nuclear Repulsion	1503.63171396	Eh
Dispersion correction	-0.014125027	Eh

Report data

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