isoxaflutole_CONF19_water

Title:	isoxaflutole_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376886
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F3NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
isoxaflutole_CONF19_water
S	-0.002443	-2.045472	0.319244
F	-4.978916	1.791494	0.195381
F	-5.157100	0.005325	-0.987518
F	-4.825522	-0.139875	1.130952
O	3.860467	1.160502	1.251854
O	1.532645	0.426687	-2.239960
O	-0.868561	-3.195355	0.070730
O	1.298443	-1.999464	-0.346535
N	2.797254	1.586460	2.018440
C	4.422525	0.220663	-0.873659
C	5.849310	0.717264	-0.859119
C	5.553605	-0.647719	-0.365727
C	3.447006	0.752073	0.060801
C	2.081467	0.893176	0.004085
C	1.183301	0.567430	-1.086251
C	1.749686	1.416634	1.280413
C	-0.280886	0.507686	-0.743102
C	-0.906540	-0.571995	-0.127989
C	-1.051691	1.608713	-1.093289
C	-2.268834	-0.561425	0.131831
C	-3.017167	0.555497	-0.205007
C	-2.408574	1.639166	-0.822944
C	0.236902	-1.890482	2.067796
C	-4.496625	0.556317	0.039130
H	4.008377	-0.038969	-1.836387
H	6.110943	1.480631	-0.138391
H	6.317366	0.829726	-1.827515
H	5.811064	-1.494291	-0.987574
H	5.604323	-0.834371	0.698914
H	0.776627	1.687869	1.663292
H	-0.586826	2.458863	-1.574661
H	-2.739265	-1.419762	0.594045
H	-2.976270	2.515548	-1.104701
H	-0.729529	-1.827917	2.564299
H	0.768436	-2.780920	2.404845
H	0.829668	-1.004115	2.283998

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	O7	1.460873
S1	C18	1.785649
S1	C23	1.771650
S1	O8	1.462082
F2	C24	1.335171
F3	C24	1.339338
F4	C24	1.336013
O5	C13	1.325282
O5	N9	1.378229
O6	C15	1.213629
N9	C16	1.292642
C10	C12	1.513745
C10	H25	1.079709
C10	C13	1.451637
C10	C11	1.510808
C11	H26	1.081956
C11	H27	1.081441
C11	C12	1.481235
C12	H29	1.082068
C12	H28	1.081510
C13	C14	1.373981
C14	C15	1.449705
C14	C16	1.418838
C15	C17	1.505046
C16	H30	1.080282
C17	C19	1.388896
C17	C18	1.391229
C18	C20	1.386890
C19	H31	1.081930
C19	C22	1.383888
C20	H32	1.082446
C20	C21	1.385993
C21	C24	1.499466
C21	C22	1.388009
C22	H33	1.081532
C23	H35	1.090417
C23	H34	1.088310
C23	H36	1.088008

Solvation input


CPCM Dielectric	-0.05026640Eh
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	-1632.28762222	Eh
Nuclear Repulsion	2333.51955081	Eh
Electronic Energy	-3965.80717303	Eh
One Electron Energy	-6880.73487930	Eh
Two Electron Energy	2914.92770627	Eh
Potential Energy	-3258.98389531	Eh
Kinetic Energy	1626.69627309	Eh
Virial Ratio	2.00343724
Dispersion correction	-0.019987840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.89931	-35.73610	0.16321
y	-1.90274	3.61105	1.70832
z	2.32674	-0.80021	1.52653
μ [Debye]			5.83800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.28762222	Eh
Final Single Point Energy	-1632.30761006
CPCM Dielectric	-0.0502664	Eh
Nuclear Repulsion	2333.51955081	Eh
Dispersion correction	-0.019987840	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License