flupoxam_CONF292_octanol

Title:	flupoxam_CONF292_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371826
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_CONF292_octanol
Cl	1.584050	-3.794089	0.168994
F	5.745542	0.295073	0.980484
F	4.891999	-1.325662	-0.202222
F	5.247950	1.168096	-1.424649
F	3.718647	1.961866	-0.130137
F	3.265630	0.341953	-1.479082
O	2.382792	-0.756155	0.898327
O	-7.093240	-0.790524	-0.070026
N	-3.065855	-0.175193	-0.011916
N	-4.298039	-0.678164	-0.025388
N	-4.370802	1.552768	-0.056047
N	-7.152259	1.477031	-0.105326
C	-1.955121	-1.048932	0.057729
C	0.211765	-1.593966	0.958354
C	-0.902577	-0.768742	0.914103
C	1.390273	-1.204585	1.796431
C	-3.113390	1.179086	-0.042607
C	-1.934332	-2.181562	-0.740206
C	0.223461	-2.726816	0.147362
C	3.576088	-0.380458	1.515515
C	-1.969183	2.092770	-0.064427
C	-0.843345	-3.031247	-0.682781
C	4.601337	-0.161357	0.422567
C	-5.050444	0.390756	-0.049314
C	-0.851888	1.859854	-0.865153
C	-2.023724	3.240018	0.725046
C	4.195780	0.844416	-0.676132
C	0.206667	2.754034	-0.853320
C	-0.962816	4.131610	0.731166
C	0.156349	3.887520	-0.052728
C	-6.533738	0.294401	-0.075692
H	-0.933140	0.101980	1.556059
H	1.104482	-0.410974	2.496150
H	1.756897	-2.048531	2.393024
H	-2.756329	-2.404234	-1.407006
H	3.469494	0.534719	2.111175
H	3.965187	-1.160868	2.185028
H	-0.821885	-3.918653	-1.300402
H	-0.806845	0.992227	-1.510622
H	-2.891382	3.427621	1.344380
H	1.068873	2.567765	-1.479547
H	-1.009713	5.015302	1.354007
H	0.986216	4.582339	-0.044280
H	-6.635043	2.341336	-0.116318
H	-8.158653	1.523189	-0.132590

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	1.729376
F2	C23	1.352333
F3	C23	1.352942
F4	C27	1.331206
F5	C27	1.332089
F6	C27	1.327545
O7	C20	1.395000
O7	C16	1.411657
O8	C31	1.220712
N9	C17	1.355460
N9	C13	1.414921
N9	N10	1.330954
N10	C24	1.307393
N11	C17	1.311832
N11	C24	1.346191
N12	H44	1.007302
N12	H45	1.007821
N12	C31	1.334938
C13	C15	1.385544
C13	C18	1.385635
C14	C16	1.497622
C14	C19	1.393267
C14	C15	1.387340
C15	H32	1.082219
C16	H34	1.096623
C16	H33	1.095948
C17	C21	1.464413
C18	H35	1.081612
C18	C22	1.384021
C19	C22	1.385601
C20	H37	1.099402
C20	C23	1.514489
C20	H36	1.097143
C21	C25	1.394188
C21	C26	1.393707
C22	H38	1.081391
C23	C27	1.543760
C24	C31	1.486654
C25	C28	1.385726
C25	H39	1.082329
C26	H40	1.082405
C26	C29	1.385821
C28	H41	1.081784
C28	C30	1.388622
C29	H42	1.082147
C29	C30	1.388020
C30	H43	1.082370

Solvation input


CPCM Dielectric	-0.04541066Eh
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	-2061.57606220	Eh
Nuclear Repulsion	3335.19122954	Eh
Electronic Energy	-5396.76729174	Eh
One Electron Energy	-9468.11458633	Eh
Two Electron Energy	4071.34729459	Eh
Potential Energy	-4116.46368183	Eh
Kinetic Energy	2054.88761963	Eh
Virial Ratio	2.00325489
Dispersion correction	-0.023866049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.42868	35.72717	1.29849
y	12.96332	-10.78064	2.18268
z	8.56318	-7.15194	1.41124
μ [Debye]			7.38512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5760622	Eh
Final Single Point Energy	-2061.59992825
CPCM Dielectric	-0.04541066	Eh
Nuclear Repulsion	3335.19122954	Eh
Dispersion correction	-0.023866049	Eh

Report data

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