flupoxam_CONF40_octanol

Title:	flupoxam_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371798
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_CONF40_octanol
Cl	1.163025	-4.806774	-0.832860
F	5.199146	0.663041	0.545954
F	3.509728	0.200093	-0.762484
F	1.899338	1.758466	0.904730
F	3.558372	2.753786	-0.041291
F	3.654779	2.255497	2.052551
O	2.159102	-1.056073	1.251977
O	-6.303606	-0.034706	1.575752
N	-2.567897	-0.327146	-0.022705
N	-3.757744	-0.541530	0.534274
N	-3.517041	1.618263	0.024432
N	-6.077159	2.144121	0.989473
C	-1.668715	-1.409375	-0.187612
C	0.536384	-2.335622	0.072548
C	-0.362303	-1.294184	0.261331
C	1.968439	-2.239003	0.514886
C	-2.428220	0.981878	-0.340995
C	-2.121812	-2.566833	-0.797064
C	0.071855	-3.488970	-0.556687
C	3.493845	-0.681105	1.433521
C	-1.277921	1.605550	-0.996755
C	-1.240774	-3.618080	-0.977741
C	3.857386	0.478325	0.514935
C	-4.293400	0.651495	0.547009
C	-0.919838	2.898247	-0.616021
C	-0.564180	0.966619	-2.010279
C	3.224875	1.836763	0.863627
C	0.150307	3.533548	-1.224640
C	0.508635	1.605579	-2.611701
C	0.871720	2.886359	-2.218211
C	-5.657931	0.880693	1.090839
H	-0.044502	-0.388475	0.757716
H	2.226948	-3.111588	1.127899
H	2.615906	-2.273995	-0.369201
H	-3.145187	-2.651117	-1.137208
H	3.648644	-0.388800	2.475671
H	4.194007	-1.498461	1.226452
H	-1.576930	-4.528079	-1.455880
H	-1.474433	3.402751	0.164574
H	-0.850039	-0.019585	-2.351302
H	0.424201	4.534181	-0.916716
H	1.055978	1.102643	-3.398035
H	1.709954	3.381626	-2.690674
H	-5.500327	2.858801	0.576111
H	-6.990205	2.405395	1.326722

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	1.733070
F2	C23	1.354770
F3	C23	1.352804
F4	C27	1.328483
F5	C27	1.330800
F6	C27	1.331802
O7	C20	1.398248
O7	C16	1.406762
O8	C31	1.220652
N9	C13	1.416666
N9	N10	1.331136
N9	C17	1.354386
N10	C24	1.307822
N11	C24	1.345533
N11	C17	1.313032
N12	C31	1.335020
N12	H45	1.007797
N12	H44	1.007160
C13	C15	1.386193
C13	C18	1.384355
C14	C19	1.393533
C14	C16	1.501925
C14	C15	1.388478
C15	H32	1.080604
C16	H34	1.096379
C16	H33	1.097277
C17	C21	1.463617
C18	H35	1.081711
C18	C22	1.383471
C19	C22	1.384540
C20	C23	1.523233
C20	H36	1.093381
C20	H37	1.095981
C21	C25	1.394363
C21	C26	1.394593
C22	H38	1.081534
C23	C27	1.538509
C24	C31	1.486683
C25	H39	1.082325
C25	C28	1.385364
C26	H40	1.081947
C26	C29	1.385969
C28	H41	1.082174
C28	C30	1.387975
C29	C30	1.388187
C29	H42	1.082058
C30	H43	1.082195

Solvation input


CPCM Dielectric	-0.04302157Eh
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	-2061.57558936	Eh
Nuclear Repulsion	3409.40250959	Eh
Electronic Energy	-5470.97809895	Eh
One Electron Energy	-9616.66642143	Eh
Two Electron Energy	4145.68832248	Eh
Potential Energy	-4116.44081628	Eh
Kinetic Energy	2054.86522692	Eh
Virial Ratio	2.00326560
Dispersion correction	-0.025550332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.95694	24.49275	2.53580
y	1.89420	-1.25577	0.63843
z	-5.65719	4.70551	-0.95169
μ [Debye]			7.07315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57558936	Eh
Final Single Point Energy	-2061.60113969
CPCM Dielectric	-0.04302157	Eh
Nuclear Repulsion	3409.40250959	Eh
Dispersion correction	-0.025550332	Eh

Report data

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