flufenacet_CONF81_octanol

Title:	flufenacet_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367671
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F4N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flufenacet_CONF81_octanol
S	2.246120	2.691068	0.350040
F	-1.816904	-5.571244	-0.514294
F	5.387312	2.546957	1.148432
F	5.808319	1.195466	-0.477150
F	5.073442	3.184200	-0.876141
O	-0.026176	1.401803	0.295799
O	-2.530796	1.881725	0.384433
N	-3.204560	-0.270265	0.122459
N	1.918094	0.199689	-0.133106
N	3.241516	0.419393	-0.222583
C	-4.641403	0.057492	0.185798
C	-2.830883	-1.633502	-0.043934
C	-5.314226	-0.597200	1.382585
C	-5.351542	-0.287622	-1.114480
C	-2.272582	0.702962	0.224883
C	-0.826352	0.235759	0.112309
C	-2.637531	-2.444848	1.069480
C	-2.674478	-2.168463	-1.318099
C	-2.291207	-3.778231	0.918515
C	-2.328481	-3.500633	-1.484552
C	-2.146971	-4.281725	-0.359936
C	1.263113	1.278388	0.152082
C	3.569931	1.639985	-0.003464
C	4.978794	2.136625	-0.054050
H	-4.689274	1.136447	0.320390
H	-6.344773	-0.246363	1.453393
H	-5.347014	-1.684506	1.297144
H	-4.813690	-0.338370	2.316332
H	-6.382947	0.064456	-1.066326
H	-5.383609	-1.362935	-1.296949
H	-4.879020	0.194667	-1.970793
H	-0.579635	-0.509164	0.872516
H	-0.633860	-0.203931	-0.869998
H	-2.750732	-2.031480	2.063196
H	-2.816215	-1.540657	-2.188070
H	-2.136441	-4.412108	1.781758
H	-2.201812	-3.921159	-2.473501

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	C22	1.732384
S1	C23	1.726909
F2	C21	1.340011
F3	C24	1.334624
F4	C24	1.323973
F5	C24	1.334993
O6	C22	1.303132
O6	C16	1.426047
O7	C15	1.217215
N8	C11	1.475112
N8	C12	1.423284
N8	C15	1.351386
N9	N10	1.344515
N9	C22	1.293802
N10	C23	1.282854
C11	H25	1.088371
C11	C14	1.521224
C11	C13	1.521056
C12	C17	1.391171
C12	C18	1.390734
C13	H28	1.090602
C13	H27	1.091151
C13	H26	1.090930
C14	H31	1.090482
C14	H29	1.090905
C14	H30	1.091156
C15	C16	1.523986
C16	H32	1.092563
C16	H33	1.093301
C17	C19	1.385872
C17	H34	1.082201
C18	C20	1.386397
C18	H35	1.082164
C19	H36	1.082100
C19	C21	1.381574
C20	H37	1.082085
C20	C21	1.381236
C23	C24	1.494692

Solvation input


CPCM Dielectric	-0.03007248Eh
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	-1653.74713320	Eh
Nuclear Repulsion	2210.71097231	Eh
Electronic Energy	-3864.45810551	Eh
One Electron Energy	-6666.91165252	Eh
Two Electron Energy	2802.45354701	Eh
Potential Energy	-3302.11012096	Eh
Kinetic Energy	1648.36298777	Eh
Virial Ratio	2.00326636
Dispersion correction	-0.017344955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.44732	57.15392	-2.29340
y	-15.28173	14.34865	-0.93308
z	0.85605	-0.77363	0.08241
μ [Debye]			6.29685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.7471332	Eh
Final Single Point Energy	-1653.76447815
CPCM Dielectric	-0.03007248	Eh
Nuclear Repulsion	2210.71097231	Eh
Dispersion correction	-0.017344955	Eh

Report data

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