isoxaflutole_CONF9_water

Title:	isoxaflutole_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376879
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_water
S	0.212139	-2.271238	-0.692532
F	-4.311480	-0.572292	1.349896
F	-3.258036	0.754878	2.669980
F	-4.452156	1.555541	1.072466
O	3.951219	1.425075	0.229918
O	1.114532	0.262671	-3.058923
O	1.642549	-2.011835	-0.851100
O	-0.222540	-3.172842	0.371293
N	4.571509	1.396217	-0.998889
C	1.850516	1.100977	1.326761
C	1.898451	-0.139320	2.189784
C	2.477036	1.137661	2.689053
C	2.659675	1.147677	0.111444
C	2.386227	0.929697	-1.216976
C	1.164539	0.506700	-1.869803
C	3.644290	1.104333	-1.849450
C	-0.090391	0.454414	-1.042942
C	-0.598439	-0.702566	-0.460274
C	-0.787156	1.642593	-0.872580
C	-1.746087	-0.675650	0.313520
C	-2.415675	0.525227	0.493560
C	-1.942551	1.682102	-0.109114
C	-0.438484	-2.868321	-2.228439
C	-3.615354	0.567290	1.392589
H	0.877531	1.564355	1.230944
H	2.581998	-0.924000	1.894541
H	0.953433	-0.483163	2.588124
H	1.933192	1.689661	3.443613
H	3.552976	1.214166	2.768910
H	3.885186	1.019681	-2.898129
H	-0.412234	2.554407	-1.318766
H	-2.111081	-1.585689	0.770638
H	-2.454225	2.627264	0.010867
H	-0.194523	-2.173701	-3.028916
H	0.023904	-3.836856	-2.422461
H	-1.517161	-2.983670	-2.142810

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	1.462363
S1	C18	1.780930
S1	C23	1.771674
S1	O8	1.460671
F2	C24	1.336062
F3	C24	1.339624
F4	C24	1.333925
O5	N9	1.376793
O5	C13	1.326300
O6	C15	1.214931
N9	C16	1.291660
C10	H25	1.081943
C10	C12	1.499904
C10	C13	1.460792
C10	C11	1.511768
C11	H26	1.081724
C11	H27	1.081648
C11	C12	1.488190
C12	H29	1.081609
C12	H28	1.081587
C13	C14	1.373677
C14	C15	1.448320
C14	C16	1.418888
C15	C17	1.503756
C16	H30	1.079317
C17	C19	1.387903
C17	C18	1.391480
C18	C20	1.384405
C19	H31	1.082152
C19	C22	1.385417
C20	H32	1.081826
C20	C21	1.386675
C21	C24	1.499751
C21	C22	1.387596
C22	H33	1.081451
C23	H34	1.087556
C23	H36	1.088201
C23	H35	1.090645

Solvation input


CPCM Dielectric	-0.04440875Eh
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	-1632.28641242	Eh
Nuclear Repulsion	2399.46723780	Eh
Electronic Energy	-4031.75365023	Eh
One Electron Energy	-7012.40929929	Eh
Two Electron Energy	2980.65564907	Eh
Potential Energy	-3258.99144043	Eh
Kinetic Energy	1626.70502801	Eh
Virial Ratio	2.00343110
Dispersion correction	-0.022068591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.77127	-19.88795	-2.11668
y	-2.81321	4.09709	1.28388
z	-3.79086	3.60459	-0.18628
μ [Debye]			6.31031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.28641242	Eh
Final Single Point Energy	-1632.30848101
CPCM Dielectric	-0.04440875	Eh
Nuclear Repulsion	2399.4672378	Eh
Dispersion correction	-0.022068591	Eh

Report data

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