isoxaflutole_CONF20_water

Title:	isoxaflutole_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376884
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_water
S	-0.034917	-2.065935	-0.354512
F	-4.980480	-0.684411	0.385619
F	-4.850739	1.274974	1.266542
F	-5.176918	1.067572	-0.846466
O	3.877764	0.685225	1.560162
O	1.522683	1.114526	-1.956682
O	-0.928975	-3.071899	-0.922557
O	1.240041	-1.807496	-1.020675
N	2.822466	0.840358	2.432360
C	4.424485	0.487528	-0.757706
C	5.842056	0.985697	-0.593233
C	5.578392	-0.471527	-0.558432
C	3.452566	0.674607	0.304660
C	2.084365	0.812117	0.308836
C	1.177520	0.859765	-0.821794
C	1.766622	0.903937	1.689165
C	-0.288091	0.693593	-0.518211
C	-0.923247	-0.520735	-0.284552
C	-1.055639	1.853433	-0.512333
C	-2.290062	-0.589432	-0.053372
C	-3.033363	0.576578	-0.040288
C	-2.415279	1.799758	-0.270949
C	0.265856	-2.491168	1.339376
C	-4.513110	0.549881	0.193663
H	4.003469	0.539498	-1.750582
H	6.097546	1.486032	0.331485
H	6.297108	1.410478	-1.477406
H	5.845719	-1.069636	-1.418761
H	5.646429	-0.986716	0.390501
H	0.797086	1.033003	2.147331
H	-0.584919	2.809930	-0.696191
H	-2.764302	-1.548386	0.105405
H	-2.985488	2.719480	-0.272330
H	-0.683630	-2.603164	1.858728
H	0.804745	-3.439013	1.345038
H	0.868410	-1.722992	1.818311

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	1.783723
S1	O7	1.460814
S1	C23	1.772158
S1	O8	1.461534
F2	C24	1.333701
F3	C24	1.338216
F4	C24	1.338101
O5	N9	1.377842
O5	C13	1.325591
O6	C15	1.213265
N9	C16	1.292744
C10	C12	1.513604
C10	H25	1.079703
C10	C13	1.451980
C10	C11	1.511533
C11	H27	1.081329
C11	H26	1.081995
C11	C12	1.481294
C12	H29	1.081907
C12	H28	1.081371
C13	C14	1.375100
C14	C16	1.419401
C14	C15	1.450159
C15	C17	1.505919
C16	H30	1.080081
C17	C19	1.390825
C17	C18	1.390184
C18	C20	1.387929
C19	H31	1.081789
C19	C22	1.381944
C20	C21	1.382840
C20	H32	1.081530
C21	C22	1.389749
C21	C24	1.498365
C22	H33	1.082141
C23	H35	1.090341
C23	H34	1.088023
C23	H36	1.087449

Solvation input


CPCM Dielectric	-0.04993738Eh
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	-1632.28776220	Eh
Nuclear Repulsion	2329.98030933	Eh
Electronic Energy	-3962.26807153	Eh
One Electron Energy	-6873.66636262	Eh
Two Electron Energy	2911.39829109	Eh
Potential Energy	-3258.98875033	Eh
Kinetic Energy	1626.70098813	Eh
Virial Ratio	2.00343442
Dispersion correction	-0.019853639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.16190	-35.90826	0.25364
y	-2.80271	3.86879	1.06608
z	1.56998	0.40542	1.97540
μ [Debye]			5.74192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.2877622	Eh
Final Single Point Energy	-1632.30761584
CPCM Dielectric	-0.04993738	Eh
Nuclear Repulsion	2329.98030933	Eh
Dispersion correction	-0.019853639	Eh

Report data

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