flufenacet_CONF12_octanol

Title:	flufenacet_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367679
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_CONF12_octanol
S	2.400530	2.425287	-0.939673
F	-2.956007	-5.208726	-2.163548
F	4.747268	1.404686	2.069514
F	5.404570	2.088439	0.131847
F	4.280126	3.404962	1.404674
O	0.222184	1.162540	-1.685068
O	-1.360998	1.691653	0.350627
N	-2.400490	-0.325874	0.334257
N	1.412332	0.319659	0.117730
N	2.519674	0.593338	0.823012
C	-3.179082	-0.058374	1.556714
C	-2.546410	-1.588651	-0.303895
C	-2.708084	-0.926922	2.713458
C	-4.672017	-0.205423	1.308522
C	-1.545588	0.596470	-0.150035
C	-0.800362	0.206344	-1.425186
C	-1.743136	-2.660456	0.071436
C	-3.490905	-1.754814	-1.310670
C	-1.877047	-3.890188	-0.553311
C	-3.636602	-2.979379	-1.943522
C	-2.824148	-4.024647	-1.550807
C	1.213017	1.176972	-0.831017
C	3.139017	1.636964	0.407255
C	4.406225	2.133193	1.017298
H	-2.978874	0.981693	1.808793
H	-2.913348	-1.985294	2.544682
H	-1.639097	-0.805887	2.893210
H	-3.231953	-0.635243	3.624793
H	-5.217459	0.107549	2.199669
H	-4.958295	-1.236783	1.096652
H	-5.004865	0.422621	0.481275
H	-0.372726	-0.795563	-1.377810
H	-1.467925	0.252229	-2.285888
H	-0.993028	-2.528724	0.840864
H	-4.112396	-0.920626	-1.608825
H	-1.249769	-4.725821	-0.271445
H	-4.367889	-3.115061	-2.729895

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	1.726566
S1	C22	1.726350
F2	C21	1.339732
F3	C24	1.324459
F4	C24	1.335185
F5	C24	1.335424
O6	C22	1.308190
O6	C16	1.423885
O7	C15	1.218262
N8	C11	1.473826
N8	C12	1.422370
N8	C15	1.347633
N9	N10	1.341093
N9	C22	1.294153
N10	C23	1.282807
C11	C13	1.521273
C11	H25	1.088745
C11	C14	1.520552
C12	C17	1.391003
C12	C18	1.390423
C13	H28	1.090893
C13	H26	1.091224
C13	H27	1.090731
C14	H31	1.090672
C14	H29	1.090689
C14	H30	1.091122
C15	C16	1.527603
C16	H32	1.090383
C16	H33	1.090208
C17	H34	1.082606
C17	C19	1.385814
C18	C20	1.386106
C18	H35	1.082135
C19	C21	1.382056
C19	H36	1.082224
C20	H37	1.082392
C20	C21	1.380903
C23	C24	1.491379

Solvation input


CPCM Dielectric	-0.02741211Eh
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	-1653.74841852	Eh
Nuclear Repulsion	2273.96245401	Eh
Electronic Energy	-3927.71087253	Eh
One Electron Energy	-6794.25609963	Eh
Two Electron Energy	2866.54522710	Eh
Potential Energy	-3302.15739737	Eh
Kinetic Energy	1648.40897885	Eh
Virial Ratio	2.00323915
Dispersion correction	-0.018537722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.21219	45.16942	-2.04277
y	-15.65857	14.65654	-1.00203
z	5.70255	-6.90706	-1.20450
μ [Debye]			6.54372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74841852	Eh
Final Single Point Energy	-1653.76695625
CPCM Dielectric	-0.02741211	Eh
Nuclear Repulsion	2273.96245401	Eh
Dispersion correction	-0.018537722	Eh

Report data

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