Sulfoxaflor_CONF27_water

Title:	Sulfoxaflor_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352564
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_CONF27_water
S	-2.495012	0.332766	0.635793
F	4.348129	-1.799725	-0.012072
F	4.684794	0.225296	-0.659506
F	4.192669	-0.176251	1.392429
O	-1.903180	1.329343	1.530851
N	-4.049119	0.418440	0.368329
N	1.998254	0.841347	-0.012961
N	-4.992631	2.475462	-0.628103
C	-1.596229	0.390440	-0.960459
C	-0.155653	0.060487	-0.697815
C	-2.289749	-0.459173	-2.009259
C	-2.319661	-1.296993	1.284356
C	0.357515	-1.215787	-0.872723
C	0.720587	1.056200	-0.267168
C	1.698884	-1.451335	-0.611167
C	2.467268	-0.388131	-0.180367
C	3.929544	-0.541399	0.134411
C	-4.505913	1.530027	-0.157735
H	-1.683765	1.450293	-1.226524
H	-3.276568	-0.065493	-2.240965
H	-1.699023	-0.421656	-2.923752
H	-2.393003	-1.503928	-1.721674
H	-2.965959	-1.357247	2.159053
H	-2.621237	-2.035830	0.546259
H	-1.284011	-1.443455	1.581017
H	-0.266033	-2.032060	-1.211743
H	0.368520	2.072950	-0.138320
H	2.109892	-2.440925	-0.747072

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	1.464432
S1	N6	1.579280
S1	C9	1.832800
S1	C12	1.762809
F2	C17	1.334187
F3	C17	1.337359
F4	C17	1.336105
N6	C18	1.311880
N7	C16	1.326505
N7	C14	1.320309
N8	C18	1.162750
C9	H19	1.096240
C9	C11	1.517496
C9	C10	1.501036
C10	C14	1.394524
C10	C13	1.386654
C11	H22	1.088522
C11	H21	1.089340
C11	H20	1.087421
C12	H25	1.087212
C12	H24	1.087021
C12	H23	1.089232
C13	C15	1.386782
C13	H26	1.081688
C14	H27	1.083667
C15	C16	1.380726
C15	H28	1.080132
C16	C17	1.503605

Solvation input


CPCM Dielectric	-0.05724161Eh
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	-1324.37307435	Eh
Nuclear Repulsion	1502.45893247	Eh
Electronic Energy	-2826.83200681	Eh
One Electron Energy	-4802.00695470	Eh
Two Electron Energy	1975.17494788	Eh
Potential Energy	-2644.32937942	Eh
Kinetic Energy	1319.95630507	Eh
Virial Ratio	2.00334615
Dispersion correction	-0.014270776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.30279	26.14882	0.84603
y	-6.00936	1.51185	-4.49751
z	-6.14348	5.08741	-1.05607
μ [Debye]			11.93797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37307435	Eh
Final Single Point Energy	-1324.38734512
CPCM Dielectric	-0.05724161	Eh
Nuclear Repulsion	1502.45893247	Eh
Dispersion correction	-0.014270776	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License