isoxaflutole_CONF11_octanol

Title:	isoxaflutole_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376897
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_CONF11_octanol
S	0.238275	-2.276996	-0.471377
F	-4.057138	-0.468842	1.861239
F	-3.626030	1.612971	2.183728
F	-4.759119	1.005368	0.462410
O	3.921256	1.617137	0.086376
O	1.082369	0.053264	-3.024237
O	1.648331	-1.992657	-0.725228
O	-0.123948	-3.053729	0.710010
N	4.476158	1.654722	-1.169356
C	1.931334	1.054303	1.288075
C	2.155737	-0.188586	2.118538
C	2.623316	1.132933	2.616788
C	2.663712	1.206257	0.032092
C	2.345832	0.961334	-1.280881
C	1.139381	0.413624	-1.868138
C	3.545158	1.266077	-1.975583
C	-0.106282	0.406640	-1.025514
C	-0.618466	-0.715887	-0.388637
C	-0.800792	1.606453	-0.919741
C	-1.786152	-0.655553	0.357622
C	-2.463140	0.547635	0.452163
C	-1.972049	1.678629	-0.189668
C	-0.451295	-3.063214	-1.903200
C	-3.728530	0.665980	1.244592
H	0.911690	1.415289	1.253592
H	2.901609	-0.890776	1.771031
H	1.277160	-0.641473	2.558512
H	2.067801	1.610241	3.412865
H	3.688364	1.321235	2.642353
H	3.738202	1.209958	-3.036627
H	-0.415645	2.496217	-1.400861
H	-2.153308	-1.542060	0.857223
H	-2.490362	2.626659	-0.120940
H	-1.521604	-3.204497	-1.763899
H	-0.262701	-2.450409	-2.782477
H	0.038271	-4.031638	-2.014276

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	1.460667
S1	C18	1.782670
S1	C23	1.773066
S1	O8	1.459519
F2	C24	1.332688
F3	C24	1.337638
F4	C24	1.337575
O5	N9	1.373387
O5	C13	1.324079
O6	C15	1.212301
N9	C16	1.291436
C10	C12	1.500167
C10	C11	1.511555
C10	H25	1.082208
C10	C13	1.461835
C11	C12	1.487715
C11	H26	1.081738
C11	H27	1.081934
C12	H28	1.081739
C12	H29	1.081868
C13	C14	1.372929
C14	C15	1.449269
C14	C16	1.419106
C15	C17	1.503908
C16	H30	1.079921
C17	C19	1.390354
C17	C18	1.388529
C18	C20	1.387095
C19	H31	1.082356
C19	C22	1.382049
C20	H32	1.081804
C20	C21	1.383803
C21	C24	1.497719
C21	C22	1.390059
C22	H33	1.082651
C23	H35	1.088221
C23	H34	1.088544
C23	H36	1.090806

Solvation input


CPCM Dielectric	-0.03692167Eh
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	-1632.28857076	Eh
Nuclear Repulsion	2394.93167796	Eh
Electronic Energy	-4027.22024872	Eh
One Electron Energy	-7003.41096621	Eh
Two Electron Energy	2976.19071749	Eh
Potential Energy	-3259.01937577	Eh
Kinetic Energy	1626.73080501	Eh
Virial Ratio	2.00341652
Dispersion correction	-0.021963621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.94045	-20.89221	-1.95175
y	-4.17431	5.02129	0.84698
z	-2.70727	2.53753	-0.16973
μ [Debye]			5.42513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.28857076	Eh
Final Single Point Energy	-1632.31053438
CPCM Dielectric	-0.03692167	Eh
Nuclear Repulsion	2394.93167796	Eh
Dispersion correction	-0.021963621	Eh

Report data

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