isoxaflutole_CONF1_octanol

Title:	isoxaflutole_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376899
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_CONF1_octanol
S	-0.424566	-2.408013	-0.657747
F	-4.734609	1.617217	-0.639345
F	-5.085742	-0.263167	0.348016
F	-4.729474	1.514112	1.506386
O	3.982336	1.736201	-1.075600
O	1.729185	-0.840272	1.426284
O	-1.446859	-2.950510	-1.547372
O	0.920894	-2.186142	-1.180336
N	2.931734	2.088383	-1.894322
C	4.547632	0.455372	0.859669
C	5.893267	-0.051108	0.382065
C	5.816672	1.228749	1.124118
C	3.573990	0.934513	-0.106702
C	2.219376	0.737099	-0.246676
C	1.340208	-0.075313	0.567975
C	1.893490	1.503802	-1.397085
C	-0.138071	0.138973	0.388912
C	-1.023870	-0.843922	-0.039861
C	-0.652855	1.367356	0.783356
C	-2.392402	-0.625106	-0.057702
C	-2.889549	0.590417	0.385482
C	-2.018089	1.591717	0.791131
C	-0.337362	-3.444852	0.780718
C	-4.364576	0.858081	0.399092
H	4.109673	-0.067537	1.696917
H	6.090728	-0.019203	-0.681592
H	6.273349	-0.928500	0.888049
H	6.146678	1.250443	2.154281
H	5.977031	2.150755	0.580665
H	0.931824	1.627950	-1.873847
H	0.016391	2.153723	1.107548
H	-3.057090	-1.401240	-0.413123
H	-2.388226	2.553421	1.120920
H	0.331607	-3.002359	1.514710
H	-1.334862	-3.562414	1.200116
H	0.046811	-4.414710	0.462967

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	1.785309
S1	O7	1.459732
S1	C23	1.775337
S1	O8	1.460339
F2	C24	1.338493
F3	C24	1.334124
F4	C24	1.337769
O5	C13	1.322200
O5	N9	1.377716
O6	C15	1.213738
N9	C16	1.291097
C10	H25	1.079919
C10	C11	1.515045
C10	C13	1.453075
C10	C12	1.509473
C11	H26	1.082301
C11	H27	1.081804
C11	C12	1.481399
C12	H29	1.082197
C12	H28	1.081948
C13	C14	1.376061
C14	C16	1.420379
C14	C15	1.447966
C15	C17	1.504424
C16	H30	1.080517
C17	C19	1.389069
C17	C18	1.390888
C18	C20	1.386030
C19	C22	1.383569
C19	H31	1.082296
C20	H32	1.081905
C20	C21	1.386024
C21	C22	1.388018
C21	C24	1.499178
C22	H33	1.081960
C23	H34	1.087228
C23	H36	1.090495
C23	H35	1.088449

Solvation input


CPCM Dielectric	-0.03649578Eh
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	-1632.29189062	Eh
Nuclear Repulsion	2301.39176543	Eh
Electronic Energy	-3933.68365605	Eh
One Electron Energy	-6816.88403734	Eh
Two Electron Energy	2883.20038129	Eh
Potential Energy	-3258.99721782	Eh
Kinetic Energy	1626.70532720	Eh
Virial Ratio	2.00343428
Dispersion correction	-0.018614822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.41595	-34.97378	0.44217
y	-5.77479	6.46804	0.69325
z	6.10963	-3.58049	2.52915
μ [Debye]			6.75979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.29189062	Eh
Final Single Point Energy	-1632.31050544
CPCM Dielectric	-0.03649578	Eh
Nuclear Repulsion	2301.39176543	Eh
Dispersion correction	-0.018614822	Eh

Report data

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