isoxaflutole_CONF20_octanol

Title:	isoxaflutole_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376895
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_CONF20_octanol
S	-0.023762	-2.053616	-0.355648
F	-4.978206	-0.693839	0.382164
F	-4.855434	1.265744	1.264596
F	-5.183572	1.058425	-0.848744
O	3.873086	0.655738	1.566637
O	1.525043	1.145073	-1.945663
O	-0.919287	-3.060417	-0.915549
O	1.248877	-1.785565	-1.018748
N	2.823010	0.818839	2.439113
C	4.416386	0.471485	-0.753159
C	5.832988	0.975303	-0.597004
C	5.573926	-0.482972	-0.559907
C	3.447657	0.661288	0.312834
C	2.082573	0.817842	0.317133
C	1.177338	0.876905	-0.817239
C	1.767154	0.906418	1.698533
C	-0.289975	0.705479	-0.518119
C	-0.919463	-0.511442	-0.281462
C	-1.064652	1.860923	-0.519875
C	-2.287119	-0.586034	-0.055111
C	-3.036935	0.575997	-0.044699
C	-2.424200	1.801438	-0.279498
C	0.283916	-2.480215	1.337989
C	-4.516760	0.542818	0.190207
H	3.989265	0.522739	-1.743879
H	6.093020	1.477133	0.326129
H	6.282639	1.401602	-1.483866
H	5.839458	-1.081094	-1.421453
H	5.651485	-0.998167	0.388768
H	0.799996	1.047508	2.160175
H	-0.599162	2.819290	-0.710156
H	-2.756898	-1.548190	0.100095
H	-2.998916	2.718861	-0.286314
H	-0.661386	-2.592550	1.866008
H	0.820274	-3.430168	1.339423
H	0.893793	-1.717068	1.816428

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	1.459144
S1	C18	1.784961
S1	C23	1.773431
S1	O8	1.459850
F2	C24	1.333829
F3	C24	1.338519
F4	C24	1.337874
O5	C13	1.324025
O5	N9	1.374946
O6	C15	1.210848
N9	C16	1.292656
C10	C13	1.452860
C10	C12	1.512691
C10	H25	1.080086
C10	C11	1.511614
C11	H27	1.081869
C11	H26	1.082416
C11	C12	1.481572
C12	H29	1.082324
C12	H28	1.081905
C13	C14	1.374039
C14	C16	1.419719
C14	C15	1.452494
C15	C17	1.507271
C16	H30	1.080932
C17	C19	1.391107
C17	C18	1.390381
C18	C20	1.388266
C19	H31	1.082292
C19	C22	1.381915
C20	C21	1.382985
C20	H32	1.081908
C21	C22	1.390065
C21	C24	1.498721
C22	H33	1.082594
C23	H35	1.090914
C23	H34	1.088586
C23	H36	1.087772

Solvation input


CPCM Dielectric	-0.04087027Eh
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	-1632.28920929	Eh
Nuclear Repulsion	2330.99254356	Eh
Electronic Energy	-3963.28175285	Eh
One Electron Energy	-6875.68019697	Eh
Two Electron Energy	2912.39844412	Eh
Potential Energy	-3258.99215596	Eh
Kinetic Energy	1626.70294667	Eh
Virial Ratio	2.00343410
Dispersion correction	-0.019883706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.17854	-35.89345	0.28509
y	-2.79075	3.77627	0.98552
z	1.54038	0.22802	1.76840
μ [Debye]			5.19656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.28920929	Eh
Final Single Point Energy	-1632.309093
CPCM Dielectric	-0.04087027	Eh
Nuclear Repulsion	2330.99254356	Eh
Dispersion correction	-0.019883706	Eh

Report data

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