Sulfoxaflor_CONF8_water

Title:	Sulfoxaflor_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352559
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_CONF8_water
S	-2.770678	-0.219048	0.477118
F	3.876159	1.459878	0.433703
F	4.136064	-0.516227	1.240513
F	4.427527	-0.163063	-0.861331
O	-2.554761	-1.164816	1.565294
N	-2.308506	1.225583	0.910296
N	1.566398	0.798012	-0.752857
N	-2.708885	3.176181	-0.553090
C	-1.838115	-0.726297	-1.010082
C	-0.386806	-0.579255	-0.663077
C	-2.265904	-2.114166	-1.455826
C	-4.475162	-0.182855	-0.014873
C	0.314911	-1.544718	0.043764
C	0.295158	0.576228	-1.035870
C	1.648961	-1.321430	0.346258
C	2.218037	-0.132115	-0.070570
C	3.669532	0.166616	0.192895
C	-2.536787	2.232367	0.105807
H	-2.115815	0.014034	-1.767644
H	-2.119048	-2.869988	-0.686911
H	-3.309357	-2.129931	-1.764959
H	-1.667197	-2.391294	-2.322627
H	-4.809048	-1.195627	-0.231410
H	-5.038214	0.222730	0.824938
H	-4.594119	0.453353	-0.890880
H	-0.151097	-2.469672	0.354425
H	-0.215896	1.349733	-1.598817
H	2.211537	-2.064112	0.893424

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	1.774438
S1	O5	1.457815
S1	C9	1.827222
S1	N6	1.577404
F2	C17	1.331619
F3	C17	1.334702
F4	C17	1.339641
N6	C18	1.308789
N7	C16	1.324872
N7	C14	1.321112
N8	C18	1.163850
C9	C11	1.519168
C9	H19	1.095038
C9	C10	1.499444
C10	C13	1.387137
C10	C14	1.392548
C11	H22	1.089309
C11	H20	1.088147
C11	H21	1.088396
C12	H25	1.089174
C12	H24	1.089408
C12	H23	1.088152
C13	H26	1.081302
C13	C15	1.386019
C14	H27	1.084618
C15	H28	1.080490
C15	C16	1.382774
C16	C17	1.505155

Solvation input


CPCM Dielectric	-0.05539991Eh
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	-1324.37170514	Eh
Nuclear Repulsion	1519.40282887	Eh
Electronic Energy	-2843.77453401	Eh
One Electron Energy	-4837.02250564	Eh
Two Electron Energy	1993.24797163	Eh
Potential Energy	-2644.32332114	Eh
Kinetic Energy	1319.95161600	Eh
Virial Ratio	2.00334868
Dispersion correction	-0.014448229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.86707	29.11003	-2.75703
y	-11.27480	7.06748	-4.20732
z	-7.49704	5.94604	-1.55100
μ [Debye]			13.37971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37170514	Eh
Final Single Point Energy	-1324.38615337
CPCM Dielectric	-0.05539991	Eh
Nuclear Repulsion	1519.40282887	Eh
Dispersion correction	-0.014448229	Eh

Report data

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