isoxaflutole_CONF10_octanol

Title:	isoxaflutole_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376898
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_CONF10_octanol
S	-0.022419	-2.585524	-0.180795
F	-3.993308	2.146998	1.187411
F	-4.728735	0.273737	0.425564
F	-3.710783	0.337690	2.314957
O	4.054675	1.493983	-0.146066
O	1.181148	-0.728337	-2.789685
O	1.430863	-2.437460	-0.212748
O	-0.647597	-3.242659	0.962951
N	4.555141	1.327710	-1.416862
C	2.140441	1.101727	1.224741
C	2.874929	1.504677	2.474445
C	1.923250	2.461405	1.854959
C	2.825324	1.009169	-0.057810
C	2.474690	0.493521	-1.281950
C	1.249223	-0.135785	-1.733147
C	3.626309	0.726202	-2.080865
C	0.001468	0.080160	-0.924418
C	-0.706634	-0.940805	-0.294382
C	-0.513415	1.367240	-0.880353
C	-1.895566	-0.688525	0.364617
C	-2.406017	0.603480	0.381017
C	-1.713548	1.631270	-0.237963
C	-0.563192	-3.423785	-1.645969
C	-3.710737	0.848197	1.078762
H	1.337568	0.388700	1.349820
H	3.933916	1.716276	2.410033
H	2.575311	0.994031	3.379830
H	0.960247	2.624103	2.320538
H	2.327522	3.321145	1.336062
H	3.780967	0.478947	-3.120710
H	0.024568	2.179099	-1.352589
H	-2.416630	-1.493904	0.866693
H	-2.086054	2.646115	-0.228973
H	-0.159064	-4.435938	-1.605195
H	-1.650601	-3.463367	-1.655169
H	-0.193774	-2.911217	-2.530609

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	C18	1.784980
S1	O8	1.459736
S1	C23	1.772527
S1	O7	1.461155
F2	C24	1.333617
F3	C24	1.339026
F4	C24	1.337459
O5	C13	1.324439
O5	N9	1.375876
O6	C15	1.213270
N9	C16	1.290520
C10	C13	1.456904
C10	C12	1.514289
C10	C11	1.504527
C10	H25	1.081045
C11	C12	1.484852
C11	H26	1.081839
C11	H27	1.081782
C12	H28	1.081947
C12	H29	1.082517
C13	C14	1.373811
C14	C16	1.420786
C14	C15	1.449612
C15	C17	1.502520
C16	H30	1.079968
C17	C19	1.386947
C17	C18	1.393098
C18	C20	1.382564
C19	H31	1.082381
C19	C22	1.386613
C20	H32	1.082693
C20	C21	1.389283
C21	C22	1.385280
C21	C24	1.499676
C22	H33	1.081088
C23	H36	1.087099
C23	H35	1.088168
C23	H34	1.090613

Solvation input


CPCM Dielectric	-0.03707548Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1632.29049518	Eh
Nuclear Repulsion	2366.43971530	Eh
Electronic Energy	-3998.73021048	Eh
One Electron Energy	-6946.36207192	Eh
Two Electron Energy	2947.63186144	Eh
Potential Energy	-3258.99698417	Eh
Kinetic Energy	1626.70648898	Eh
Virial Ratio	2.00343271
Dispersion correction	-0.020566041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.56979	-21.09095	-1.52115
y	-0.42192	1.88963	1.46771
z	-2.43642	2.07815	-0.35826
μ [Debye]			5.44944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.29049518	Eh
Final Single Point Energy	-1632.31106122
CPCM Dielectric	-0.03707548	Eh
Nuclear Repulsion	2366.4397153	Eh
Dispersion correction	-0.020566041	Eh

Report data

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