isoxaflutole_CONF8_water

Title:	isoxaflutole_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376880
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_CONF8_water
S	0.017018	-2.507542	-0.623618
F	-3.958727	-0.377160	1.954657
F	-3.442941	1.692431	2.236754
F	-4.599632	1.098194	0.526001
O	4.035435	1.422775	0.102571
O	1.169443	-0.211699	-2.961021
O	1.464388	-2.356119	-0.771316
O	-0.490449	-3.323529	0.475994
N	4.560047	1.498056	-1.169633
C	2.087203	0.787937	1.334200
C	2.765372	1.019136	2.655634
C	1.784801	2.019117	2.161400
C	2.801878	0.938505	0.073699
C	2.474888	0.668234	-1.233020
C	1.246679	0.158414	-1.806619
C	3.641248	1.037834	-1.951675
C	0.008489	0.233390	-0.958579
C	-0.662110	-0.870522	-0.445573
C	-0.511871	1.499036	-0.718259
C	-1.819297	-0.729030	0.303149
C	-2.325757	0.539874	0.526969
C	-1.674721	1.654125	0.013897
C	-0.665493	-3.120330	-2.140882
C	-3.583384	0.732362	1.316442
H	1.316057	0.030941	1.317860
H	3.813776	1.284962	2.662963
H	2.465240	0.356896	3.456385
H	0.801589	2.063317	2.609815
H	2.162279	2.964697	1.794672
H	3.813745	0.995511	-3.016357
H	0.000575	2.373114	-1.098313
H	-2.309885	-1.602559	0.709943
H	-2.058764	2.651386	0.185029
H	-1.750198	-3.151990	-2.059000
H	-0.366499	-2.475305	-2.963653
H	-0.274785	-4.127032	-2.293229

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	1.462745
S1	C18	1.781221
S1	C23	1.772969
S1	O8	1.460310
F2	C24	1.333881
F3	C24	1.337322
F4	C24	1.338428
O5	N9	1.378183
O5	C13	1.325524
O6	C15	1.214740
N9	C16	1.291350
C10	C13	1.456809
C10	H25	1.080729
C10	C12	1.513774
C10	C11	1.503181
C11	C12	1.485176
C11	H26	1.081604
C11	H27	1.081593
C12	H28	1.081543
C12	H29	1.082174
C13	C14	1.373857
C14	C15	1.448251
C14	C16	1.418966
C15	C17	1.502634
C16	H30	1.079395
C17	C19	1.389384
C17	C18	1.389784
C18	C20	1.385527
C19	H31	1.082153
C19	C22	1.382868
C20	H32	1.081301
C20	C21	1.384455
C21	C24	1.497313
C21	C22	1.388757
C22	H33	1.082268
C23	H35	1.087385
C23	H34	1.088252
C23	H36	1.090555

Solvation input


CPCM Dielectric	-0.04538536Eh
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	-1632.28779992	Eh
Nuclear Repulsion	2377.55960145	Eh
Electronic Energy	-4009.84740137	Eh
One Electron Energy	-6968.53246925	Eh
Two Electron Energy	2958.68506788	Eh
Potential Energy	-3259.00941196	Eh
Kinetic Energy	1626.72161205	Eh
Virial Ratio	2.00342172
Dispersion correction	-0.021015826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.14531	-20.01824	-1.87293
y	-0.82838	2.29291	1.46453
z	-3.03038	2.99216	-0.03821
μ [Debye]			6.04402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.28779992	Eh
Final Single Point Energy	-1632.30881574
CPCM Dielectric	-0.04538536	Eh
Nuclear Repulsion	2377.55960145	Eh
Dispersion correction	-0.021015826	Eh

Report data

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