isoxaflutole_CONF4_octanol

Title:	isoxaflutole_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376893
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_CONF4_octanol
S	-0.301106	-2.302098	-0.752250
F	-5.053173	-0.219732	-0.381722
F	-4.952580	0.886553	1.460339
F	-4.693861	1.899408	-0.416179
O	3.947558	1.852525	-0.872350
O	1.695796	-0.800724	1.552823
O	-1.269954	-2.835633	-1.705456
O	1.043121	-1.974472	-1.219673
N	2.874724	2.333310	-1.589486
C	4.558238	0.342974	0.870883
C	5.857362	-0.131822	0.251715
C	5.867315	1.038727	1.158879
C	3.552517	0.972027	0.031803
C	2.183884	0.846272	-0.052640
C	1.307547	-0.011618	0.716259
C	1.837551	1.739434	-1.101486
C	-0.172444	0.164140	0.501293
C	-0.993497	-0.812245	-0.053499
C	-0.758239	1.336310	0.963819
C	-2.364229	-0.632545	-0.153708
C	-2.931729	0.537007	0.323791
C	-2.127202	1.522370	0.882110
C	-0.190487	-3.427856	0.613785
C	-4.411493	0.769206	0.241969
H	4.149102	-0.272542	1.657988
H	5.998341	0.035840	-0.808215
H	6.234870	-1.078572	0.614450
H	6.253640	0.914045	2.161826
H	6.029181	2.020696	0.733556
H	0.860384	1.950925	-1.510937
H	-0.140775	2.112803	1.397381
H	-2.974808	-1.401501	-0.606700
H	-2.553380	2.443984	1.257499
H	-1.188431	-3.624385	1.001540
H	0.248885	-4.353760	0.240397
H	0.440204	-3.005689	1.392068

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	1.460112
S1	C23	1.773589
S1	C18	1.785307
S1	O8	1.460400
F2	C24	1.333695
F3	C24	1.338272
F4	C24	1.338001
O5	C13	1.322432
O5	N9	1.377102
O6	C15	1.213781
N9	C16	1.290953
C10	H25	1.079716
C10	C11	1.515428
C10	C13	1.453010
C10	C12	1.510198
C11	H26	1.082330
C11	H27	1.081862
C11	C12	1.480956
C12	H29	1.082295
C12	H28	1.081987
C13	C14	1.376990
C14	C16	1.420480
C14	C15	1.447462
C15	C17	1.505814
C16	H30	1.080386
C17	C19	1.389629
C17	C18	1.391133
C18	C20	1.386088
C19	H31	1.082672
C19	C22	1.383963
C20	H32	1.081343
C20	C21	1.384888
C21	C22	1.389217
C21	C24	1.500104
C22	H33	1.082551
C23	H36	1.087070
C23	H35	1.090763
C23	H34	1.088517

Solvation input


CPCM Dielectric	-0.03622490Eh
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	-1632.29206211	Eh
Nuclear Repulsion	2305.20788185	Eh
Electronic Energy	-3937.49994396	Eh
One Electron Energy	-6824.56904898	Eh
Two Electron Energy	2887.06910501	Eh
Potential Energy	-3258.99092185	Eh
Kinetic Energy	1626.69885974	Eh
Virial Ratio	2.00343838
Dispersion correction	-0.018702233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.72622	-35.32197	0.40425
y	-6.21326	6.62979	0.41653
z	6.42470	-3.91717	2.50753
μ [Debye]			6.54216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.29206211	Eh
Final Single Point Energy	-1632.31076434
CPCM Dielectric	-0.0362249	Eh
Nuclear Repulsion	2305.20788185	Eh
Dispersion correction	-0.018702233	Eh

Report data

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