flufenacet_CONF6_octanol

Title:	flufenacet_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367673
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_CONF6_octanol
S	2.285780	2.699234	-0.800475
F	-2.360557	-5.198509	-2.198084
F	5.324098	2.279166	0.037087
F	4.281317	3.274736	1.626914
F	4.823181	1.199706	1.838258
O	0.052875	1.573364	-1.600064
O	-1.544194	1.795161	0.483224
N	-2.457786	-0.265738	0.264732
N	1.325247	0.467884	-0.005688
N	2.476917	0.626863	0.664997
C	-3.193038	-0.148327	1.539905
C	-2.421478	-1.528237	-0.390278
C	-2.360720	-0.668738	2.703661
C	-4.549190	-0.829244	1.469344
C	-1.668746	0.751803	-0.134076
C	-0.952288	0.572877	-1.469964
C	-1.454497	-2.465141	-0.039423
C	-3.358408	-1.839255	-1.368128
C	-1.426205	-3.708286	-0.650700
C	-3.342149	-3.079843	-1.987538
C	-2.377803	-3.994097	-1.610640
C	1.084467	1.455326	-0.806061
C	3.089155	1.714958	0.371077
C	4.393830	2.113220	0.980523
H	-3.364539	0.917625	1.685520
H	-2.871251	-0.464297	3.645945
H	-2.209186	-1.747728	2.641422
H	-1.383785	-0.185990	2.745755
H	-5.150295	-0.452978	0.640949
H	-5.094084	-0.620685	2.390751
H	-4.471061	-1.913187	1.376488
H	-0.517528	-0.416880	-1.605879
H	-1.650820	0.753084	-2.288111
H	-0.708277	-2.215459	0.703578
H	-4.106290	-1.109739	-1.649844
H	-0.674492	-4.440226	-0.385800
H	-4.069552	-3.328649	-2.748980

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	C23	1.728220
S1	C22	1.729304
F2	C21	1.340148
F3	C24	1.335293
F4	C24	1.334016
F5	C24	1.324598
O6	C22	1.307117
O6	C16	1.424167
O7	C15	1.218675
N8	C15	1.347969
N8	C11	1.476634
N8	C12	1.422765
N9	N10	1.342176
N9	C22	1.293682
N10	C23	1.282644
C11	C14	1.519136
C11	H25	1.089436
C11	C13	1.522468
C12	C18	1.389518
C12	C17	1.391381
C13	H26	1.091026
C13	H27	1.091355
C13	H28	1.090513
C14	H29	1.090478
C14	H30	1.090595
C14	H31	1.090715
C15	C16	1.526409
C16	H33	1.090773
C16	H32	1.089545
C17	H34	1.082237
C17	C19	1.385594
C18	C20	1.386720
C18	H35	1.082074
C19	H36	1.082119
C19	C21	1.381561
C20	C21	1.381259
C20	H37	1.082041
C23	C24	1.494060

Solvation input


CPCM Dielectric	-0.02703590Eh
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	-1653.74829945	Eh
Nuclear Repulsion	2281.72048903	Eh
Electronic Energy	-3935.46878849	Eh
One Electron Energy	-6809.78774207	Eh
Two Electron Energy	2874.31895358	Eh
Potential Energy	-3302.13655754	Eh
Kinetic Energy	1648.38825808	Eh
Virial Ratio	2.00325169
Dispersion correction	-0.018853686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.18808	44.21860	-1.96948
y	-16.36368	15.51124	-0.85244
z	5.87188	-7.11849	-1.24661
μ [Debye]			6.30835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74829945	Eh
Final Single Point Energy	-1653.76715314
CPCM Dielectric	-0.0270359	Eh
Nuclear Repulsion	2281.72048903	Eh
Dispersion correction	-0.018853686	Eh

Report data

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