flupoxam_CONF357_octanol

Title:	flupoxam_CONF357_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371814
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_CONF357_octanol
Cl	1.421652	-4.357882	-1.723687
F	5.263055	0.352763	2.685039
F	4.076723	1.366218	1.157169
F	2.879767	-0.182664	4.054999
F	1.833866	1.054787	2.631644
F	3.433153	1.885786	3.798224
O	2.577493	-0.920406	0.781068
O	-3.117527	1.885827	3.144378
N	-2.038315	0.220113	-0.412568
N	-2.192108	0.553105	0.867012
N	-3.451549	1.860666	-0.432783
N	-4.367308	3.231373	1.815254
C	-1.208201	-0.875979	-0.754756
C	0.907699	-1.996672	-0.510355
C	0.071761	-0.925768	-0.225464
C	2.292995	-2.089740	0.061866
C	-2.795637	1.020217	-1.198497
C	-1.687033	-1.881190	-1.576895
C	0.418054	-2.997183	-1.346762
C	3.816764	-0.962612	1.421778
C	-2.860170	0.983287	-2.659928
C	-0.858210	-2.947102	-1.880812
C	4.050659	0.379688	2.082564
C	-3.049012	1.539388	0.810955
C	-4.096517	1.152516	-3.280425
C	-1.713506	0.827532	-3.437717
C	3.024287	0.792955	3.159250
C	-4.186902	1.147375	-4.663319
C	-1.810067	0.827191	-4.820180
C	-3.045171	0.981672	-5.435425
C	-3.511041	2.232728	2.042231
H	0.410542	-0.123360	0.414061
H	2.362064	-2.973026	0.712044
H	3.024822	-2.232438	-0.744411
H	-2.694030	-1.852922	-1.970160
H	3.866860	-1.759453	2.174317
H	4.642069	-1.130330	0.715330
H	-1.215113	-3.742873	-2.520088
H	-4.988573	1.278759	-2.680487
H	-0.741003	0.729229	-2.972770
H	-5.151406	1.272383	-5.137862
H	-0.915388	0.713322	-5.418060
H	-3.116824	0.978315	-6.515386
H	-4.653647	3.477649	0.881683
H	-4.736325	3.766071	2.585542

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	1.732277
F2	C23	1.354107
F3	C23	1.352877
F4	C27	1.332323
F5	C27	1.328166
F6	C27	1.330315
O7	C20	1.395738
O7	C16	1.401975
O8	C31	1.220623
N9	C13	1.416898
N9	N10	1.331113
N9	C17	1.353288
N10	C24	1.307739
N11	C24	1.346157
N11	C17	1.312590
N12	H44	1.007073
N12	C31	1.334917
N12	H45	1.007680
C13	C15	1.385977
C13	C18	1.384067
C14	C15	1.388089
C14	C19	1.392965
C14	C16	1.501714
C15	H32	1.080566
C16	H33	1.098952
C16	H34	1.098188
C17	C21	1.463321
C18	H35	1.081434
C18	C22	1.384009
C19	C22	1.384401
C20	H37	1.099239
C20	H36	1.097169
C20	C23	1.514303
C21	C26	1.394293
C21	C25	1.393632
C22	H38	1.081344
C23	C27	1.543853
C24	C31	1.486685
C25	C28	1.385854
C25	H39	1.082417
C26	C29	1.385831
C26	H40	1.082405
C28	H41	1.082167
C28	C30	1.388220
C29	C30	1.388479
C29	H42	1.082071
C30	H43	1.082341

Solvation input


CPCM Dielectric	-0.04526576Eh
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	-2061.57804919	Eh
Nuclear Repulsion	3264.30577985	Eh
Electronic Energy	-5325.88382904	Eh
One Electron Energy	-9327.19653263	Eh
Two Electron Energy	4001.31270359	Eh
Potential Energy	-4116.44048251	Eh
Kinetic Energy	2054.86243332	Eh
Virial Ratio	2.00326816
Dispersion correction	-0.022119883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.17006	30.94637	-0.22369
y	0.35733	-1.43305	-1.07573
z	-30.29378	26.77122	-3.52256
μ [Debye]			9.37907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57804919	Eh
Final Single Point Energy	-2061.60016908
CPCM Dielectric	-0.04526576	Eh
Nuclear Repulsion	3264.30577985	Eh
Dispersion correction	-0.022119883	Eh

Report data

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