isoxaflutole_CONF4_water

Title:	isoxaflutole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376882
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_CONF4_water
S	-0.313356	-2.319191	-0.746782
F	-5.047412	-0.223077	-0.348970
F	-4.932100	0.926517	1.465394
F	-4.679628	1.892901	-0.436177
O	3.943624	1.859880	-0.870827
O	1.703943	-0.819657	1.546808
O	-1.277261	-2.831108	-1.719211
O	1.041166	-2.014229	-1.205633
N	2.863227	2.337530	-1.584394
C	4.567271	0.350039	0.867984
C	5.876352	-0.099423	0.249815
C	5.864725	1.064912	1.164462
C	3.556320	0.971335	0.031319
C	2.188102	0.837025	-0.052266
C	1.314747	-0.025245	0.713014
C	1.833216	1.730119	-1.097305
C	-0.163607	0.152564	0.497669
C	-0.990860	-0.822475	-0.050402
C	-0.740742	1.331996	0.952235
C	-2.361075	-0.635872	-0.146177
C	-2.919744	0.539648	0.326580
C	-2.108859	1.524951	0.875006
C	-0.235810	-3.454763	0.610812
C	-4.398103	0.777619	0.247531
H	4.166572	-0.275621	1.650913
H	6.015583	0.077805	-0.808484
H	6.266407	-1.042387	0.607957
H	6.248616	0.939452	2.167784
H	6.009869	2.052039	0.745834
H	0.853493	1.937678	-1.500992
H	-0.116692	2.107674	1.376979
H	-2.979586	-1.403051	-0.590726
H	-2.528862	2.452256	1.242465
H	-1.240937	-3.629260	0.989317
H	0.186695	-4.386909	0.235109
H	0.396980	-3.048391	1.395409

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	1.461776
S1	C23	1.771609
S1	C18	1.784409
S1	O8	1.462284
F2	C24	1.333720
F3	C24	1.338101
F4	C24	1.338121
O5	C13	1.324154
O5	N9	1.380067
O6	C15	1.215638
N9	C16	1.291173
C10	H25	1.079346
C10	C11	1.515863
C10	C13	1.451909
C10	C12	1.510738
C11	H26	1.082031
C11	H27	1.081476
C11	C12	1.480672
C12	H29	1.082005
C12	H28	1.081558
C13	C14	1.377333
C14	C16	1.419742
C14	C15	1.446344
C15	C17	1.504500
C16	H30	1.079769
C17	C19	1.389523
C17	C18	1.391197
C18	C20	1.386176
C19	H31	1.082369
C19	C22	1.383814
C20	H32	1.081084
C20	C21	1.384723
C21	C22	1.388930
C21	C24	1.499475
C22	H33	1.082277
C23	H36	1.086809
C23	H35	1.090211
C23	H34	1.088116

Solvation input


CPCM Dielectric	-0.04405738Eh
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	-1632.28985449	Eh
Nuclear Repulsion	2304.42347025	Eh
Electronic Energy	-3936.71332474	Eh
One Electron Energy	-6823.04341994	Eh
Two Electron Energy	2886.33009520	Eh
Potential Energy	-3258.98410948	Eh
Kinetic Energy	1626.69425499	Eh
Virial Ratio	2.00343986
Dispersion correction	-0.018684020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.59443	-35.25379	0.34064
y	-6.18667	6.69313	0.50646
z	6.37944	-3.75465	2.62479
μ [Debye]			6.84969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.28985449	Eh
Final Single Point Energy	-1632.30853851
CPCM Dielectric	-0.04405738	Eh
Nuclear Repulsion	2304.42347025	Eh
Dispersion correction	-0.018684020	Eh

Report data

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