isoxaflutole_CONF9_octanol

Title:	isoxaflutole_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376890
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_CONF9_octanol
S	0.203273	-2.268356	-0.682935
F	-4.334020	-0.570596	1.339103
F	-3.285715	0.761129	2.659465
F	-4.476212	1.556665	1.056078
O	3.957612	1.419609	0.219566
O	1.102499	0.258716	-3.050541
O	1.632616	-1.999765	-0.819317
O	-0.253959	-3.169544	0.369637
N	4.567707	1.393439	-1.011109
C	1.868392	1.093105	1.333492
C	1.928973	-0.143619	2.200659
C	2.506710	1.137088	2.690550
C	2.667096	1.142318	0.110447
C	2.381602	0.928647	-1.215837
C	1.156370	0.504029	-1.863922
C	3.636372	1.103244	-1.857139
C	-0.100149	0.457103	-1.036862
C	-0.615456	-0.700607	-0.462452
C	-0.796159	1.646066	-0.865958
C	-1.767053	-0.673766	0.305686
C	-2.436222	0.527383	0.486392
C	-1.956478	1.685248	-0.109789
C	-0.419498	-2.866556	-2.231150
C	-3.639326	0.569783	1.381533
H	0.892885	1.552964	1.245291
H	2.612013	-0.927857	1.902094
H	0.989900	-0.490653	2.610933
H	1.967751	1.689135	3.449158
H	3.583185	1.218402	2.761425
H	3.870227	1.019787	-2.908143
H	-0.418407	2.559077	-1.308219
H	-2.132537	-1.585449	0.759913
H	-2.467195	2.631300	0.010050
H	-0.165798	-2.172876	-3.029740
H	0.051358	-3.833032	-2.417167
H	-1.498997	-2.990124	-2.165429

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	1.460740
S1	C18	1.782349
S1	C23	1.772754
S1	O8	1.459147
F2	C24	1.335988
F3	C24	1.339688
F4	C24	1.334255
O5	N9	1.373849
O5	C13	1.324473
O6	C15	1.212908
N9	C16	1.291265
C10	H25	1.082065
C10	C12	1.500330
C10	C13	1.461571
C10	C11	1.511666
C11	H26	1.081995
C11	H27	1.081950
C11	C12	1.487946
C12	H29	1.081866
C12	H28	1.081998
C13	C14	1.373387
C14	C15	1.449658
C14	C16	1.419930
C15	C17	1.505015
C16	H30	1.079936
C17	C19	1.388262
C17	C18	1.391323
C18	C20	1.384533
C19	H31	1.082534
C19	C22	1.385520
C20	H32	1.082158
C20	C21	1.386795
C21	C24	1.500178
C21	C22	1.387890
C22	H33	1.081761
C23	H34	1.087797
C23	H36	1.088534
C23	H35	1.091047

Solvation input


CPCM Dielectric	-0.03648679Eh
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	-1632.28853972	Eh
Nuclear Repulsion	2397.67482314	Eh
Electronic Energy	-4029.96336286	Eh
One Electron Energy	-7008.85748425	Eh
Two Electron Energy	2978.89412139	Eh
Potential Energy	-3258.99672842	Eh
Kinetic Energy	1626.70818869	Eh
Virial Ratio	2.00343046
Dispersion correction	-0.021982068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.05903	-19.99050	-1.93146
y	-2.83904	3.99399	1.15495
z	-3.73994	3.51981	-0.22013
μ [Debye]			5.74745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.28853972	Eh
Final Single Point Energy	-1632.31052179
CPCM Dielectric	-0.03648679	Eh
Nuclear Repulsion	2397.67482314	Eh
Dispersion correction	-0.021982068	Eh

Report data

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