Sulfoxaflor_CONF31_water

Title:	Sulfoxaflor_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352561
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_CONF31_water
S	-2.792591	-0.010297	0.113712
F	4.329626	-0.508471	1.115055
F	4.438050	-0.186828	-1.008516
F	3.861717	1.424240	0.293216
O	-2.782377	-0.225099	1.563278
N	-2.225939	1.356246	-0.434620
N	1.743630	0.023425	-1.219185
N	-3.199045	3.478927	0.377612
C	-1.750632	-1.218528	-0.746047
C	-0.320454	-0.889953	-0.434329
C	-2.177225	-2.623334	-0.353177
C	-4.442889	-0.240344	-0.499566
C	0.265683	-1.192174	0.785482
C	0.468447	-0.270575	-1.399390
C	1.602066	-0.881507	0.986570
C	2.290294	-0.281795	-0.050961
C	3.737780	0.106710	0.088483
C	-2.772781	2.457389	0.020186
H	-1.953278	-1.044157	-1.806009
H	-3.201683	-2.832853	-0.656741
H	-1.532730	-3.327763	-0.877380
H	-2.082117	-2.809788	0.714924
H	-5.055147	0.557623	-0.077781
H	-4.436133	-0.173005	-1.584856
H	-4.823678	-1.204894	-0.171154
H	-0.289954	-1.675804	1.576633
H	0.044650	-0.018607	-2.364694
H	2.073632	-1.109385	1.931405

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	1.465430
S1	N6	1.577721
S1	C12	1.775532
S1	C9	1.812370
F2	C17	1.335133
F3	C17	1.334147
F4	C17	1.339090
N6	C18	1.310878
N7	C16	1.325424
N7	C14	1.320985
N8	C18	1.163183
C9	H19	1.093156
C9	C11	1.519805
C9	C10	1.500180
C10	C13	1.386663
C10	C14	1.391882
C11	H21	1.089212
C11	H22	1.088416
C11	H20	1.088836
C12	H25	1.087755
C12	H24	1.087398
C12	H23	1.090648
C13	C15	1.386676
C13	H26	1.080995
C14	H27	1.083930
C15	C16	1.381949
C15	H28	1.080285
C16	C17	1.505190

Solvation input


CPCM Dielectric	-0.05796893Eh
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	-1324.37262967	Eh
Nuclear Repulsion	1506.47110508	Eh
Electronic Energy	-2830.84373475	Eh
One Electron Energy	-4811.14114835	Eh
Two Electron Energy	1980.29741360	Eh
Potential Energy	-2644.33056034	Eh
Kinetic Energy	1319.95793067	Eh
Virial Ratio	2.00334458
Dispersion correction	-0.013741716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.52118	29.28846	-2.23272
y	-13.53665	8.43682	-5.09983
z	-3.36779	2.02128	-1.34651
μ [Debye]			14.55861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37262967	Eh
Final Single Point Energy	-1324.38637139
CPCM Dielectric	-0.05796893	Eh
Nuclear Repulsion	1506.47110508	Eh
Dispersion correction	-0.013741716	Eh

Report data

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