isoxaflutole_CONF10_water

Title:	isoxaflutole_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376888
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_CONF10_water
S	-0.048998	-2.629607	-0.222259
F	-3.980249	2.114164	1.211697
F	-4.720640	0.255257	0.420656
F	-3.717038	0.288988	2.318079
O	4.055514	1.522804	-0.140983
O	1.204644	-0.758730	-2.758732
O	1.409337	-2.521004	-0.252069
O	-0.671172	-3.298051	0.919140
N	4.568525	1.315326	-1.403828
C	2.131065	1.169523	1.225658
C	2.869483	1.578061	2.472630
C	1.947774	2.547026	1.828830
C	2.824871	1.037223	-0.047115
C	2.487157	0.482367	-1.258408
C	1.265948	-0.153851	-1.705769
C	3.645413	0.689146	-2.053294
C	0.017769	0.056706	-0.899576
C	-0.704503	-0.972002	-0.297385
C	-0.483843	1.347653	-0.828974
C	-1.898057	-0.723212	0.355162
C	-2.395349	0.573330	0.396772
C	-1.686901	1.608711	-0.190616
C	-0.617992	-3.423911	-1.699257
C	-3.703959	0.815544	1.088228
H	1.308077	0.480843	1.355775
H	3.934157	1.757822	2.407648
H	2.550871	1.093251	3.385354
H	0.986471	2.742135	2.284762
H	2.376210	3.384643	1.293826
H	3.809349	0.408954	-3.082694
H	0.066384	2.164391	-1.278164
H	-2.435125	-1.533839	0.831245
H	-2.049091	2.626622	-0.161205
H	-0.238480	-4.446264	-1.684992
H	-1.706166	-3.433331	-1.701601
H	-0.242090	-2.898529	-2.572747

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	1.784092
S1	O8	1.461749
S1	C23	1.770931
S1	O7	1.462677
F2	C24	1.333415
F3	C24	1.339109
F4	C24	1.337896
O5	N9	1.378769
O5	C13	1.326304
O6	C15	1.215882
N9	C16	1.290753
C10	C12	1.514902
C10	C11	1.505690
C10	C13	1.455617
C10	H25	1.080981
C11	H27	1.081489
C11	C12	1.484223
C11	H26	1.081697
C12	H28	1.081686
C12	H29	1.082307
C13	C14	1.374462
C14	C16	1.419915
C14	C15	1.447846
C15	C17	1.500744
C16	H30	1.079373
C17	C19	1.386774
C17	C18	1.393754
C18	C20	1.382854
C19	H31	1.082397
C19	C22	1.386723
C20	H32	1.082688
C20	C21	1.389263
C21	C22	1.385257
C21	C24	1.499746
C22	H33	1.080828
C23	H36	1.086422
C23	H35	1.088217
C23	H34	1.090614

Solvation input


CPCM Dielectric	-0.04548798Eh
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	-1632.28859751	Eh
Nuclear Repulsion	2363.11164340	Eh
Electronic Energy	-3995.40024091	Eh
One Electron Energy	-6939.66576625	Eh
Two Electron Energy	2944.26552534	Eh
Potential Energy	-3258.98085793	Eh
Kinetic Energy	1626.69226041	Eh
Virial Ratio	2.00344032
Dispersion correction	-0.020431759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.48004	-21.12993	-1.64989
y	0.08420	1.64859	1.73279
z	-2.54771	2.21271	-0.33500
μ [Debye]			6.14092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.28859751	Eh
Final Single Point Energy	-1632.30902927
CPCM Dielectric	-0.04548798	Eh
Nuclear Repulsion	2363.1116434	Eh
Dispersion correction	-0.020431759	Eh

Report data

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