isoxaflutole_CONF8_octanol

Title:	isoxaflutole_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376891
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_octanol
S	0.001445	-2.508465	-0.609282
F	-4.072639	-0.406656	1.849268
F	-3.448018	1.597915	2.311000
F	-4.607864	1.215146	0.543986
O	4.045755	1.414706	0.078160
O	1.146027	-0.236636	-2.936982
O	1.451371	-2.350232	-0.693506
O	-0.557414	-3.332758	0.457446
N	4.559012	1.465070	-1.196894
C	2.109094	0.807806	1.339534
C	2.809560	1.040753	2.649079
C	1.827272	2.044274	2.165244
C	2.809392	0.941472	0.068037
C	2.465173	0.657490	-1.230693
C	1.229180	0.147188	-1.789133
C	3.630339	1.003478	-1.965517
C	-0.009481	0.231229	-0.940299
C	-0.688656	-0.873670	-0.440970
C	-0.531275	1.495765	-0.696453
C	-1.854005	-0.735358	0.296490
C	-2.363784	0.532297	0.522898
C	-1.702463	1.647886	0.024003
C	-0.612642	-3.108500	-2.160808
C	-3.624952	0.727676	1.310475
H	1.334441	0.053527	1.337331
H	3.859852	1.300061	2.638783
H	2.518719	0.385440	3.459314
H	0.852787	2.096130	2.632398
H	2.202982	2.987816	1.790583
H	3.794376	0.939691	-3.031104
H	-0.014144	2.372353	-1.064933
H	-2.347129	-1.612738	0.692337
H	-2.084452	2.645605	0.198970
H	-1.699692	-3.154080	-2.126815
H	-0.286703	-2.454324	-2.966269
H	-0.205795	-4.109907	-2.308488

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	1.460964
S1	C18	1.782449
S1	C23	1.773239
S1	O8	1.459346
F2	C24	1.333203
F3	C24	1.337786
F4	C24	1.338375
O5	C13	1.323876
O5	N9	1.375402
O6	C15	1.213175
N9	C16	1.290845
C10	C13	1.457734
C10	H25	1.081216
C10	C12	1.513299
C10	C11	1.503271
C11	C12	1.485275
C11	H26	1.081878
C11	H27	1.081899
C12	H28	1.081916
C12	H29	1.082497
C13	C14	1.373256
C14	C15	1.449118
C14	C16	1.420312
C15	C17	1.503949
C16	H30	1.080024
C17	C19	1.389526
C17	C18	1.389752
C18	C20	1.386007
C19	H31	1.082409
C19	C22	1.383430
C20	H32	1.081509
C20	C21	1.384949
C21	C24	1.499665
C21	C22	1.389525
C22	H33	1.082577
C23	H35	1.087635
C23	H34	1.088536
C23	H36	1.090940

Solvation input


CPCM Dielectric	-0.03713288Eh
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	-1632.29009305	Eh
Nuclear Repulsion	2374.45445848	Eh
Electronic Energy	-4006.74455153	Eh
One Electron Energy	-6962.36330331	Eh
Two Electron Energy	2955.61875178	Eh
Potential Energy	-3259.00716400	Eh
Kinetic Energy	1626.71707095	Eh
Virial Ratio	2.00342593
Dispersion correction	-0.020898454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.67374	-20.31660	-1.64286
y	-0.71327	2.08600	1.37273
z	-3.09151	2.97640	-0.11511
μ [Debye]			5.44956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.29009305	Eh
Final Single Point Energy	-1632.3109915
CPCM Dielectric	-0.03713288	Eh
Nuclear Repulsion	2374.45445848	Eh
Dispersion correction	-0.020898454	Eh

Report data

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