Sulfoxaflor_CONF17_water

Title:	Sulfoxaflor_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352571
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_CONF17_water
S	-2.968598	-0.079724	0.103296
F	3.821756	0.571610	1.349820
F	4.324914	-0.544093	-0.420702
F	3.771484	1.525468	-0.577874
O	-2.993908	-0.523699	1.498422
N	-2.551093	1.412438	-0.189663
N	1.504614	0.293208	-1.254757
N	-0.606772	2.435943	0.943564
C	-1.897674	-1.205212	-0.862960
C	-0.482513	-0.830819	-0.541961
C	-2.259810	-2.651553	-0.575834
C	-4.565901	-0.180091	-0.637358
C	0.124960	-1.165329	0.661061
C	0.257110	-0.092029	-1.461091
C	1.425954	-0.752817	0.892921
C	2.063080	-0.025834	-0.097543
C	3.499506	0.393050	0.065976
C	-1.503286	1.902949	0.428731
H	-2.121096	-0.952804	-1.903471
H	-2.088747	-2.929069	0.462045
H	-3.297364	-2.866270	-0.827847
H	-1.634985	-3.285882	-1.203224
H	-5.217786	0.498410	-0.088726
H	-4.504900	0.110954	-1.682900
H	-4.927726	-1.201579	-0.542811
H	-0.391546	-1.743117	1.415125
H	-0.185242	0.188187	-2.410546
H	1.916485	-1.000381	1.823514

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	1.464285
S1	N6	1.576922
S1	C12	1.763525
S1	C9	1.829550
F2	C17	1.335659
F3	C17	1.340295
F4	C17	1.330746
N6	C18	1.311835
N7	C14	1.321835
N7	C16	1.323940
N8	C18	1.163131
C9	H19	1.093751
C9	C11	1.518383
C9	C10	1.498630
C10	C14	1.391996
C10	C13	1.388590
C11	H21	1.089097
C11	H20	1.087874
C11	H22	1.089219
C12	H23	1.089181
C12	H24	1.087008
C12	H25	1.087793
C13	C15	1.384381
C13	H26	1.081309
C14	H27	1.084279
C15	H28	1.080700
C15	C16	1.383999
C16	C17	1.505165

Solvation input


CPCM Dielectric	-0.05998054Eh
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	-1324.37337844	Eh
Nuclear Repulsion	1543.81700202	Eh
Electronic Energy	-2868.19038046	Eh
One Electron Energy	-4886.99428038	Eh
Two Electron Energy	2018.80389993	Eh
Potential Energy	-2644.34250550	Eh
Kinetic Energy	1319.96912706	Eh
Virial Ratio	2.00333663
Dispersion correction	-0.015094976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.01428	27.92279	-4.09149
y	-13.97752	9.79743	-4.18009
z	-4.87515	2.81543	-2.05972
μ [Debye]			15.76241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1324.37337844	Eh
Final Single Point Energy	-1324.38847342
CPCM Dielectric	-0.05998054	Eh
Nuclear Repulsion	1543.81700202	Eh
Dispersion correction	-0.015094976	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License