Sulfoxaflor_CONF9_water

Title:	Sulfoxaflor_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352558
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_CONF9_water
S	-2.808589	-0.166998	0.525945
F	4.307962	0.212587	-1.026532
F	3.760000	1.426003	0.661583
F	4.274082	-0.643228	0.949111
O	-2.675619	-0.963792	1.740007
N	-2.301465	1.304975	0.775773
N	1.572899	0.552427	-0.984047
N	-2.340432	2.992113	-1.028720
C	-1.861601	-0.917606	-0.845099
C	-0.412569	-0.698060	-0.530256
C	-2.268232	-2.369647	-1.031879
C	-4.494848	-0.130756	-0.020434
C	0.263431	-1.444232	0.423454
C	0.296625	0.293742	-1.203526
C	1.601672	-1.176188	0.665077
C	2.201171	-0.168996	-0.066560
C	3.644020	0.202551	0.132615
C	-2.338130	2.169321	-0.205866
H	-2.146024	-0.331484	-1.725337
H	-3.313639	-2.460404	-1.321351
H	-1.669994	-2.784197	-1.842257
H	-2.096053	-2.972139	-0.142406
H	-5.070006	0.348646	0.771010
H	-4.570423	0.444016	-0.942450
H	-4.848522	-1.148377	-0.173677
H	-0.224435	-2.237704	0.972905
H	-0.194843	0.892211	-1.962584
H	2.142074	-1.746773	1.406182

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	1.772939
S1	N6	1.576798
S1	C9	1.827556
S1	O5	1.458255
F2	C17	1.335867
F3	C17	1.337944
F4	C17	1.333786
N6	C18	1.308455
N7	C16	1.325503
N7	C14	1.320592
N8	C18	1.163650
C9	C11	1.519427
C9	H19	1.095105
C9	C10	1.499006
C10	C13	1.386835
C10	C14	1.392810
C11	H21	1.089244
C11	H20	1.088534
C11	H22	1.088028
C12	H23	1.089503
C12	H24	1.089123
C12	H25	1.088173
C13	C15	1.386044
C13	H26	1.081438
C14	H27	1.084378
C15	C16	1.381712
C15	H28	1.080203
C16	C17	1.503174

Solvation input


CPCM Dielectric	-0.05513702Eh
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	-1324.37177661	Eh
Nuclear Repulsion	1522.95277078	Eh
Electronic Energy	-2847.32454739	Eh
One Electron Energy	-4844.20927726	Eh
Two Electron Energy	1996.88472987	Eh
Potential Energy	-2644.32816154	Eh
Kinetic Energy	1319.95638492	Eh
Virial Ratio	2.00334510
Dispersion correction	-0.014531481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.94768	28.95311	-2.99458
y	-12.23207	7.97058	-4.26149
z	-5.22071	4.43185	-0.78886
μ [Debye]			13.38977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37177661	Eh
Final Single Point Energy	-1324.38630809
CPCM Dielectric	-0.05513702	Eh
Nuclear Repulsion	1522.95277078	Eh
Dispersion correction	-0.014531481	Eh

Report data

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