Sulfoxaflor_CONF26_water

Title:	Sulfoxaflor_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352565
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_CONF26_water
S	-2.484423	0.087698	0.589479
F	3.951577	-1.231135	1.334382
F	4.549196	-1.226032	-0.732225
F	4.600683	0.596437	0.405992
O	-1.877157	0.740068	1.751428
N	-4.035603	0.279113	0.362888
N	1.961483	0.882000	0.287581
N	-4.932061	2.560670	0.032898
C	-1.575760	0.632740	-0.903863
C	-0.130855	0.282883	-0.704389
C	-2.230855	0.109111	-2.167460
C	-2.336718	-1.665216	0.700344
C	0.432489	-0.881335	-1.206215
C	0.690806	1.136346	0.028470
C	1.766696	-1.151878	-0.948872
C	2.477562	-0.240578	-0.189005
C	3.904838	-0.518445	0.199618
C	-4.465578	1.507022	0.188777
H	-1.695943	1.721195	-0.850607
H	-3.230927	0.520014	-2.286783
H	-1.637647	0.437847	-3.020039
H	-2.296267	-0.976788	-2.206029
H	-2.959412	-1.978618	1.537535
H	-2.679142	-2.137063	-0.216842
H	-1.297681	-1.913944	0.902199
H	-0.149806	-1.581248	-1.790676
H	0.299772	2.069865	0.415111
H	2.220928	-2.054718	-1.331752

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	N6	1.579285
S1	C12	1.762616
S1	O5	1.464406
S1	C9	1.831068
F2	C17	1.340821
F3	C17	1.335742
F4	C17	1.330320
N6	C18	1.312613
N7	C14	1.321533
N7	C16	1.324256
N8	C18	1.162789
C9	H19	1.096364
C9	C11	1.516580
C9	C10	1.499980
C10	C14	1.393057
C10	C13	1.387296
C11	H21	1.089428
C11	H22	1.088551
C11	H20	1.087761
C12	H25	1.087294
C12	H23	1.089430
C12	H24	1.086795
C13	C15	1.385470
C13	H26	1.081915
C14	H27	1.083447
C15	H28	1.080761
C15	C16	1.383183
C16	C17	1.505110

Solvation input


CPCM Dielectric	-0.05715803Eh
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	-1324.37252306	Eh
Nuclear Repulsion	1505.42298810	Eh
Electronic Energy	-2829.79551115	Eh
One Electron Energy	-4808.01080307	Eh
Two Electron Energy	1978.21529191	Eh
Potential Energy	-2644.33692489	Eh
Kinetic Energy	1319.96440184	Eh
Virial Ratio	2.00333958
Dispersion correction	-0.014338546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.96584	25.84129	0.87545
y	-4.15757	0.19371	-3.96386
z	-9.38052	6.89437	-2.48615
μ [Debye]			12.09948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37252306	Eh
Final Single Point Energy	-1324.3868616
CPCM Dielectric	-0.05715803	Eh
Nuclear Repulsion	1505.4229881	Eh
Dispersion correction	-0.014338546	Eh

Report data

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