flupoxam_CONF493_octanol

Title:	flupoxam_CONF493_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371772
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF493_octanol
Cl	0.777964	-4.742715	1.449932
F	2.640876	1.552838	-1.189290
F	3.429754	1.384405	0.830669
F	5.077161	1.028198	-2.231730
F	5.904082	0.695029	-0.267672
F	5.128799	2.632474	-0.796379
O	1.995984	-0.794772	-0.062883
O	-6.459448	1.669694	-1.650095
N	-2.917539	-0.393221	-0.018119
N	-4.121591	-0.723069	-0.480689
N	-3.869741	1.492440	-0.524521
N	-6.697706	-0.576286	-1.475834
C	-2.012362	-1.418030	0.347354
C	0.229572	-2.298659	0.413321
C	-0.665207	-1.302201	0.043715
C	1.696513	-2.155308	0.123569
C	-2.777555	0.956688	-0.034183
C	-2.503398	-2.546341	0.986032
C	-0.281253	-3.437524	1.030175
C	3.318549	-0.587389	-0.460976
C	-1.614450	1.721388	0.420834
C	-1.631157	-3.567520	1.313428
C	3.555244	0.907950	-0.429954
C	-4.657347	0.433191	-0.776187
C	-0.947493	1.420674	1.607544
C	-1.194462	2.802418	-0.351602
C	4.945261	1.327002	-0.941143
C	0.143383	2.180289	1.998765
C	-0.104065	3.559633	0.046161
C	0.570397	3.246379	1.217849
C	-6.025651	0.571121	-1.345216
H	-0.300173	-0.436161	-0.489379
H	2.288362	-2.562593	0.952220
H	1.956054	-2.740646	-0.770005
H	-3.554462	-2.636604	1.223162
H	4.030243	-1.078128	0.214011
H	3.503752	-0.972813	-1.471553
H	-2.004805	-4.458232	1.799674
H	-1.281744	0.603838	2.234311
H	-1.715876	3.043470	-1.268901
H	0.657159	1.942463	2.920824
H	0.220248	4.393183	-0.562847
H	1.422331	3.837381	1.527422
H	-6.292633	-1.461092	-1.217565
H	-7.626658	-0.574959	-1.866395

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.732530
F2	C23	1.352235
F3	C23	1.353487
F4	C27	1.331276
F5	C27	1.331274
F6	C27	1.326235
O7	C16	1.405527
O7	C20	1.396662
O8	C31	1.219833
N9	C17	1.357243
N9	N10	1.331357
N9	C13	1.415327
N10	C24	1.308163
N11	C24	1.343751
N11	C17	1.311614
N12	H44	1.006811
N12	H45	1.007716
N12	C31	1.336137
C13	C15	1.385799
C13	C18	1.386402
C14	C19	1.392288
C14	C16	1.502139
C14	C15	1.389304
C15	H32	1.080493
C16	H33	1.096736
C16	H34	1.099298
C17	C21	1.464452
C18	H35	1.081256
C18	C22	1.382317
C19	C22	1.385414
C20	H37	1.097323
C20	C23	1.514274
C20	H36	1.096786
C21	C26	1.393439
C21	C25	1.394109
C22	H38	1.081395
C23	C27	1.539177
C24	C31	1.488313
C25	H39	1.082489
C25	C28	1.385669
C26	H40	1.082320
C26	C29	1.385841
C28	H41	1.081998
C28	C30	1.388783
C29	H42	1.082070
C29	C30	1.387761
C30	H43	1.082086

Solvation input


CPCM Dielectric	-0.04685340Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57567504	Eh
Nuclear Repulsion	3317.52160467	Eh
Electronic Energy	-5379.09727972	Eh
One Electron Energy	-9432.79944443	Eh
Two Electron Energy	4053.70216471	Eh
Potential Energy	-4116.44794755	Eh
Kinetic Energy	2054.87227250	Eh
Virial Ratio	2.00326220
Dispersion correction	-0.023946556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.95944	32.02974	2.07030
y	-3.29289	-0.13306	-3.42595
z	4.65499	-3.90972	0.74527
μ [Debye]			10.34942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57567504	Eh
Final Single Point Energy	-2061.5996216
CPCM Dielectric	-0.0468534	Eh
Nuclear Repulsion	3317.52160467	Eh
Dispersion correction	-0.023946556	Eh

Report data

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