flupoxam_CONF350_octanol

Title:	flupoxam_CONF350_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371815
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_CONF350_octanol
Cl	2.236278	-2.743037	-2.412509
F	3.942230	0.332007	3.032384
F	4.941899	-0.188189	1.172064
F	6.315208	1.562574	2.734776
F	4.687397	2.970916	2.656799
F	5.717680	2.406096	0.846695
O	2.139359	0.110620	0.958567
O	-3.117929	4.286644	-0.000634
N	-2.501963	0.327660	-0.745555
N	-2.395011	1.641971	-0.564086
N	-4.508564	0.986009	-0.264132
N	-5.262765	3.608428	0.283130
C	-1.369784	-0.425634	-1.143095
C	0.961500	-0.945525	-0.841052
C	-0.174542	-0.242498	-0.464368
C	2.282571	-0.756043	-0.141711
C	-3.781832	-0.067784	-0.551623
C	-1.465693	-1.308331	-2.205789
C	0.846577	-1.842002	-1.901473
C	3.019268	1.192446	1.036132
C	-4.277018	-1.442956	-0.625530
C	-0.345425	-2.029575	-2.579109
C	4.272425	0.805367	1.809528
C	-3.620877	1.997897	-0.279271
C	-3.589093	-2.496133	-0.025047
C	-5.479641	-1.689619	-1.284193
C	5.269517	1.958903	2.017191
C	-4.095633	-3.783868	-0.097932
C	-5.978193	-2.980678	-1.358374
C	-5.286036	-4.029839	-0.769262
C	-3.970399	3.413055	0.011466
H	-0.130602	0.453956	0.361677
H	2.659688	-1.725106	0.200954
H	3.011266	-0.369963	-0.863721
H	-2.390660	-1.433021	-2.751796
H	3.296961	1.575771	0.048451
H	2.507743	1.997215	1.568218
H	-0.401762	-2.722730	-3.407187
H	-2.668492	-2.314839	0.514913
H	-6.018895	-0.873654	-1.748026
H	-3.560080	-4.596427	0.375163
H	-6.908229	-3.166732	-1.879390
H	-5.676026	-5.037641	-0.829187
H	-5.921047	2.846197	0.285475
H	-5.599854	4.532260	0.503330

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	1.733289
F2	C23	1.352211
F3	C23	1.357096
F4	C27	1.328712
F5	C27	1.331215
F6	C27	1.330749
O7	C20	1.396640
O7	C16	1.407916
O8	C31	1.220659
N9	N10	1.331083
N9	C17	1.353533
N9	C13	1.416799
N10	C24	1.307880
N11	C24	1.346156
N11	C17	1.311972
N12	C31	1.334984
N12	H45	1.007761
N12	H44	1.007143
C13	C18	1.384800
C13	C15	1.386655
C14	C16	1.506722
C14	C15	1.388067
C14	C19	1.393331
C15	H32	1.081355
C16	H34	1.096062
C16	H33	1.094861
C17	C21	1.463479
C18	C22	1.383677
C18	H35	1.081312
C19	C22	1.383923
C20	C23	1.522621
C20	H36	1.095247
C20	H37	1.091983
C21	C25	1.393916
C21	C26	1.393191
C22	H38	1.081365
C23	C27	1.538818
C24	C31	1.486394
C25	H39	1.082557
C25	C28	1.385697
C26	H40	1.082467
C26	C29	1.385962
C28	C30	1.388613
C28	H41	1.082076
C29	C30	1.388119
C29	H42	1.082146
C30	H43	1.082288

Solvation input


CPCM Dielectric	-0.04337946Eh
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	-2061.57650677	Eh
Nuclear Repulsion	3178.16785287	Eh
Electronic Energy	-5239.74435964	Eh
One Electron Energy	-9154.05151954	Eh
Two Electron Energy	3914.30715990	Eh
Potential Energy	-4116.43583882	Eh
Kinetic Energy	2054.85933206	Eh
Virial Ratio	2.00326892
Dispersion correction	-0.022063066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.82156	50.88907	-1.93249
y	-13.13998	10.87449	-2.26548
z	-13.41759	12.36669	-1.05090
μ [Debye]			8.02634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57650677	Eh
Final Single Point Energy	-2061.59856983
CPCM Dielectric	-0.04337946	Eh
Nuclear Repulsion	3178.16785287	Eh
Dispersion correction	-0.022063066	Eh

Report data

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