isoxaflutole_CONF3_octanol

Title:	isoxaflutole_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376894
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_CONF3_octanol
S	-0.311186	-2.207337	0.948601
F	-4.996119	0.100596	0.752405
F	-4.706178	2.079213	-0.031716
F	-5.032522	0.431843	-1.373211
O	3.949879	1.836187	0.694076
O	1.648198	-0.922827	-1.560687
O	1.028172	-1.817551	1.380579
O	-1.277097	-2.664656	1.943035
N	2.881106	2.426880	1.329934
C	4.540696	0.135676	-0.870752
C	5.846736	0.786193	-1.269465
C	5.846695	-0.238095	-0.199684
C	3.541158	0.884749	-0.128760
C	2.167386	0.817623	-0.067021
C	1.276332	-0.080572	-0.769552
C	1.832790	1.821595	0.881026
C	-0.198660	0.121522	-0.545363
C	-1.014453	-0.789565	0.119961
C	-0.783564	1.251426	-1.101063
C	-2.378087	-0.580115	0.244407
C	-2.944329	0.552382	-0.319549
C	-2.146964	1.465898	-0.995425
C	-0.183811	-3.459891	-0.299431
C	-4.422625	0.789085	-0.235643
H	4.125258	-0.587158	-1.556605
H	6.003494	1.821274	-0.994260
H	6.227611	0.517209	-2.246027
H	6.225103	-1.226984	-0.423013
H	5.996780	0.082847	0.823121
H	0.855928	2.109716	1.241621
H	-0.169846	1.975665	-1.621548
H	-2.984764	-1.294887	0.784169
H	-2.571976	2.355602	-1.441350
H	0.454367	-3.119490	-1.110881
H	0.252926	-4.342286	0.171341
H	-1.178448	-3.697838	-0.673007

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	O8	1.459803
S1	C23	1.772766
S1	C18	1.786423
S1	O7	1.460280
F2	C24	1.333848
F3	C24	1.336570
F4	C24	1.339275
O5	N9	1.376775
O5	C13	1.322629
O6	C15	1.213908
N9	C16	1.291067
C10	H25	1.079570
C10	C12	1.515147
C10	C11	1.512576
C10	C13	1.452838
C11	H27	1.082170
C11	H26	1.082453
C11	C12	1.481080
C12	H28	1.082114
C12	H29	1.082432
C13	C14	1.376796
C14	C16	1.420812
C14	C15	1.447163
C15	C17	1.505558
C16	H30	1.080417
C17	C19	1.388380
C17	C18	1.392212
C18	C20	1.385227
C19	C22	1.384203
C19	H31	1.082625
C20	H32	1.081804
C20	C21	1.386083
C21	C22	1.388204
C21	C24	1.499476
C22	H33	1.082154
C23	H34	1.087012
C23	H35	1.091323
C23	H36	1.088798

Solvation input


CPCM Dielectric	-0.03596326Eh
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	-1632.29194622	Eh
Nuclear Repulsion	2307.30306854	Eh
Electronic Energy	-3939.59501477	Eh
One Electron Energy	-6828.76625496	Eh
Two Electron Energy	2889.17124019	Eh
Potential Energy	-3258.99183709	Eh
Kinetic Energy	1626.69989087	Eh
Virial Ratio	2.00343767
Dispersion correction	-0.018767887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.76178	-35.34388	0.41789
y	-7.27943	7.42006	0.14062
z	-6.04011	3.56603	-2.47408
μ [Debye]			6.38769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.29194622	Eh
Final Single Point Energy	-1632.31071411
CPCM Dielectric	-0.03596326	Eh
Nuclear Repulsion	2307.30306854	Eh
Dispersion correction	-0.018767887	Eh

Report data

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