isoxaflutole_CONF19_octanol

Title:	isoxaflutole_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376896
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_octanol
S	0.005411	-2.034731	0.314480
F	-4.995917	1.780228	0.172223
F	-5.161320	-0.014269	-1.000311
F	-4.835703	-0.144634	1.120288
O	3.864976	1.147366	1.266306
O	1.531332	0.474692	-2.227601
O	-0.864622	-3.182427	0.082934
O	1.294812	-1.975754	-0.368210
N	2.811900	1.584720	2.034074
C	4.411333	0.206715	-0.863387
C	5.839236	0.699652	-0.862895
C	5.543460	-0.664077	-0.364863
C	3.444154	0.746318	0.076492
C	2.080603	0.902595	0.021816
C	1.181044	0.589600	-1.074082
C	1.759100	1.432653	1.298866
C	-0.284764	0.521759	-0.734216
C	-0.907018	-0.559641	-0.118056
C	-1.062649	1.614021	-1.096867
C	-2.270991	-0.557176	0.133069
C	-3.026078	0.552747	-0.212927
C	-2.421423	1.636086	-0.835625
C	0.270732	-1.887067	2.061891
C	-4.507159	0.546170	0.024728
H	3.986924	-0.052704	-1.822132
H	6.111414	1.462718	-0.145379
H	6.300633	0.809731	-1.835082
H	5.793716	-1.512427	-0.987717
H	5.606403	-0.850578	0.699388
H	0.790980	1.717765	1.685556
H	-0.601950	2.463699	-1.583580
H	-2.738310	-1.420349	0.589776
H	-2.993817	2.506232	-1.127752
H	-0.686975	-1.824200	2.575610
H	0.802326	-2.782893	2.385536
H	0.872909	-1.006944	2.277335

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	C23	1.773597
S1	C18	1.787597
S1	O7	1.458690
S1	O8	1.460171
F2	C24	1.335492
F3	C24	1.338926
F4	C24	1.336190
O5	C13	1.324231
O5	N9	1.374669
O6	C15	1.210996
N9	C16	1.293075
C10	H25	1.080099
C10	C12	1.512784
C10	C13	1.452577
C10	C11	1.510594
C11	H26	1.082211
C11	H27	1.081736
C11	C12	1.481646
C12	H29	1.082301
C12	H28	1.081792
C13	C14	1.373566
C14	C15	1.451952
C14	C16	1.419571
C15	C17	1.506222
C16	H30	1.080775
C17	C19	1.389121
C17	C18	1.391502
C18	C20	1.386900
C19	H31	1.082167
C19	C22	1.383836
C20	H32	1.082606
C20	C21	1.386290
C21	C24	1.500041
C21	C22	1.388158
C22	H33	1.081724
C23	H35	1.090799
C23	H34	1.088606
C23	H36	1.087957

Solvation input


CPCM Dielectric	-0.04097863Eh
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	-1632.28903220	Eh
Nuclear Repulsion	2333.54689657	Eh
Electronic Energy	-3965.83592877	Eh
One Electron Energy	-6880.78474775	Eh
Two Electron Energy	2914.94881898	Eh
Potential Energy	-3258.98919063	Eh
Kinetic Energy	1626.70015843	Eh
Virial Ratio	2.00343571
Dispersion correction	-0.019981711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.98789	-35.77509	0.21280
y	-1.94950	3.47921	1.52970
z	2.34373	-0.98042	1.36331
μ [Debye]			5.23628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.2890322	Eh
Final Single Point Energy	-1632.30901391
CPCM Dielectric	-0.04097863	Eh
Nuclear Repulsion	2333.54689657	Eh
Dispersion correction	-0.019981711	Eh

Report data

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