isoxaflutole_CONF7_water

Title:	isoxaflutole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376881
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_CONF7_water
S	0.018129	-2.576779	-0.300075
F	-4.338872	1.852776	0.564458
F	-4.453866	-0.204829	1.180188
F	-3.399160	1.223123	2.390489
O	4.005007	1.504188	-0.022926
O	1.219549	-0.594575	-2.866598
O	1.472042	-2.414254	-0.344204
O	-0.574827	-3.270380	0.841266
N	4.539919	1.431225	-1.291658
C	2.060661	0.976887	1.266600
C	2.715803	1.397737	2.552204
C	1.705355	2.290635	1.929385
C	2.784005	0.988552	0.001979
C	2.476766	0.545829	-1.261767
C	1.268198	-0.066414	-1.773207
C	3.639503	0.853309	-2.014692
C	0.013248	0.102393	-0.965623
C	-0.682678	-0.938337	-0.358572
C	-0.503349	1.387719	-0.877847
C	-1.869282	-0.711839	0.319886
C	-2.381402	0.575735	0.376079
C	-1.694002	1.626111	-0.214834
C	-0.524783	-3.382998	-1.780401
C	-3.647827	0.857409	1.126941
H	1.317387	0.195248	1.341387
H	3.753711	1.701770	2.532728
H	2.430428	0.831949	3.428713
H	0.716246	2.353566	2.362833
H	2.051744	3.196658	1.449439
H	3.822855	0.679432	-3.064236
H	0.029360	2.214419	-1.329009
H	-2.381953	-1.532764	0.803218
H	-2.069953	2.638859	-0.165256
H	-0.168202	-2.838512	-2.651123
H	-0.106124	-4.389871	-1.772075
H	-1.611525	-3.434431	-1.783300

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	1.782988
S1	O8	1.461280
S1	C23	1.770906
S1	O7	1.463634
F2	C24	1.335921
F3	C24	1.334498
F4	C24	1.338707
O5	N9	1.378817
O5	C13	1.325650
O6	C15	1.215247
N9	C16	1.291323
C10	C12	1.513757
C10	C13	1.456924
C10	C11	1.503031
C10	H25	1.081207
C11	C12	1.485320
C11	H26	1.081697
C11	H27	1.081584
C12	H28	1.081746
C12	H29	1.082225
C13	C14	1.373846
C14	C16	1.418942
C14	C15	1.448119
C15	C17	1.501861
C16	H30	1.079534
C17	C19	1.388035
C17	C18	1.391382
C18	C20	1.385509
C19	H31	1.082016
C19	C22	1.383500
C20	H32	1.081831
C20	C21	1.386821
C21	C24	1.498988
C21	C22	1.387439
C22	H33	1.081414
C23	H34	1.087093
C23	H36	1.087962
C23	H35	1.090476

Solvation input


CPCM Dielectric	-0.04470443Eh
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	-1632.28778617	Eh
Nuclear Repulsion	2375.08279046	Eh
Electronic Energy	-4007.37057663	Eh
One Electron Energy	-6963.59173514	Eh
Two Electron Energy	2956.22115851	Eh
Potential Energy	-3258.99531120	Eh
Kinetic Energy	1626.70752503	Eh
Virial Ratio	2.00343040
Dispersion correction	-0.020974055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.64950	-20.40827	-1.75877
y	-1.02095	2.46654	1.44558
z	-2.63213	2.29133	-0.34080
μ [Debye]			5.85117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.28778617	Eh
Final Single Point Energy	-1632.30876023
CPCM Dielectric	-0.04470443	Eh
Nuclear Repulsion	2375.08279046	Eh
Dispersion correction	-0.020974055	Eh

Report data

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