flufenacet_CONF16_octanol

Title:	flufenacet_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367676
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_CONF16_octanol
S	2.458567	2.325264	-1.046276
F	-3.024604	-5.390160	-1.816331
F	5.415485	2.175943	0.164442
F	4.212748	3.546383	1.298426
F	4.709980	1.616177	2.124732
O	0.320858	0.974699	-1.748116
O	-1.355340	1.687164	0.150738
N	-2.392855	-0.328530	0.280774
N	1.450316	0.316854	0.170205
N	2.528433	0.671058	0.886802
C	-3.203967	0.042810	1.454701
C	-2.547922	-1.633841	-0.264337
C	-2.814005	-0.778575	2.674388
C	-4.693527	-0.050976	1.163229
C	-1.518593	0.548541	-0.252004
C	-0.716808	0.046483	-1.451213
C	-1.766292	-2.686599	0.200257
C	-3.490945	-1.864945	-1.259546
C	-1.920165	-3.960609	-0.323016
C	-3.659489	-3.135280	-1.788576
C	-2.868903	-4.160286	-1.307557
C	1.276821	1.076884	-0.861533
C	3.153138	1.678451	0.396706
C	4.385816	2.254336	1.010506
H	-2.964328	1.085215	1.656579
H	-1.745625	-0.704879	2.881055
H	-3.346325	-0.403808	3.549714
H	-3.073132	-1.832751	2.562922
H	-4.971569	0.544757	0.293068
H	-5.251372	0.334099	2.017809
H	-5.020787	-1.078603	0.998096
H	-0.299889	-0.949380	-1.297958
H	-1.344300	0.019388	-2.342751
H	-1.019172	-2.506604	0.962371
H	-4.096474	-1.047259	-1.628117
H	-1.309533	-4.781947	0.028636
H	-4.392704	-3.320904	-2.562475

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	1.727134
S1	C22	1.728903
F2	C21	1.340031
F3	C24	1.334986
F4	C24	1.335004
F5	C24	1.324322
O6	C22	1.307798
O6	C16	1.423547
O7	C15	1.218735
N8	C11	1.474415
N8	C12	1.423035
N8	C15	1.348125
N9	N10	1.342128
N9	C22	1.293147
N10	C23	1.282689
C11	H25	1.088480
C11	C14	1.520704
C11	C13	1.521309
C12	C17	1.391076
C12	C18	1.390375
C13	H27	1.090876
C13	H28	1.091265
C13	H26	1.090678
C14	H29	1.090589
C14	H30	1.090771
C14	H31	1.091048
C15	C16	1.527424
C16	H32	1.090436
C16	H33	1.090560
C17	H34	1.082314
C17	C19	1.385855
C18	H35	1.082183
C18	C20	1.386373
C19	C21	1.381773
C19	H36	1.082186
C20	H37	1.082118
C20	C21	1.380957
C23	C24	1.492611

Solvation input


CPCM Dielectric	-0.02755319Eh
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	-1653.74848309	Eh
Nuclear Repulsion	2269.56434042	Eh
Electronic Energy	-3923.31282350	Eh
One Electron Energy	-6785.44518975	Eh
Two Electron Energy	2862.13236625	Eh
Potential Energy	-3302.14104826	Eh
Kinetic Energy	1648.39256517	Eh
Virial Ratio	2.00324918
Dispersion correction	-0.018470023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.35580	45.35203	-2.00377
y	-15.49678	14.36202	-1.13475
z	5.21183	-6.40206	-1.19023
μ [Debye]			6.58881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74848309	Eh
Final Single Point Energy	-1653.76695311
CPCM Dielectric	-0.02755319	Eh
Nuclear Repulsion	2269.56434042	Eh
Dispersion correction	-0.018470023	Eh

Report data

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