isoxaflutole_CONF2_water

Title:	isoxaflutole_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376885
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_CONF2_water
S	-0.340004	-2.327343	0.736931
F	-5.037357	0.096085	-1.172354
F	-4.878837	0.361771	0.952658
F	-4.737706	2.063178	-0.357718
O	3.961645	1.893033	0.804461
O	1.698349	-0.844594	-1.516364
O	1.019887	-2.044711	1.194382
O	-1.309188	-2.828040	1.710340
N	2.893189	2.381023	1.528445
C	4.556252	0.355364	-0.921618
C	5.896227	1.007514	-1.157281
C	5.821932	-0.190838	-0.289595
C	3.560259	0.989951	-0.076722
C	2.194643	0.853685	0.033486
C	1.314519	-0.026825	-0.703282
C	1.856000	1.765135	1.068427
C	-0.159568	0.161093	-0.481901
C	-0.999804	-0.816833	0.048528
C	-0.720734	1.354174	-0.912788
C	-2.364865	-0.612691	0.144640
C	-2.909784	0.582681	-0.306237
C	-2.088250	1.566386	-0.832735
C	-0.282805	-3.461803	-0.621626
C	-4.393312	0.781889	-0.219897
H	4.142073	-0.220190	-1.736189
H	6.086736	1.968162	-0.696551
H	6.299317	0.898997	-2.155375
H	6.168974	-1.139947	-0.674568
H	5.940251	-0.061485	0.778168
H	0.883571	1.977222	1.486415
H	-0.087562	2.131243	-1.321640
H	-2.998594	-1.377365	0.574726
H	-2.489359	2.507394	-1.182051
H	-1.293104	-3.634077	-0.987284
H	0.341422	-3.058034	-1.413977
H	0.141810	-4.394803	-0.250531

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	1.786302
S1	O8	1.462033
S1	C23	1.770861
S1	O7	1.462343
F2	C24	1.338766
F3	C24	1.336832
F4	C24	1.333905
O5	N9	1.379814
O5	C13	1.324066
O6	C15	1.215390
N9	C16	1.291006
C10	H25	1.079969
C10	C12	1.516488
C10	C11	1.508764
C10	C13	1.452085
C11	H26	1.082317
C11	H27	1.081873
C11	C12	1.481366
C12	H28	1.081411
C12	H29	1.082058
C13	C14	1.376816
C14	C16	1.420043
C14	C15	1.446632
C15	C17	1.502416
C16	H30	1.079497
C17	C19	1.387088
C17	C18	1.394163
C18	C20	1.383583
C19	H31	1.082545
C19	C22	1.386197
C20	H32	1.082272
C20	C21	1.388935
C21	C24	1.499331
C21	C22	1.385566
C22	H33	1.080928
C23	H35	1.086512
C23	H36	1.090183
C23	H34	1.088158

Solvation input


CPCM Dielectric	-0.04439958Eh
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	-1632.28956878	Eh
Nuclear Repulsion	2304.06366689	Eh
Electronic Energy	-3936.35323566	Eh
One Electron Energy	-6822.33834454	Eh
Two Electron Energy	2885.98510888	Eh
Potential Energy	-3258.98682225	Eh
Kinetic Energy	1626.69725348	Eh
Virial Ratio	2.00343783
Dispersion correction	-0.018628601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.48328	-35.16767	0.31561
y	-6.27106	6.84909	0.57803
z	-6.52518	3.89587	-2.62932
μ [Debye]			6.88964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.28956878	Eh
Final Single Point Energy	-1632.30819738
CPCM Dielectric	-0.04439958	Eh
Nuclear Repulsion	2304.06366689	Eh
Dispersion correction	-0.018628601	Eh

Report data

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