flupoxam_CONF477_octanol

Title:	flupoxam_CONF477_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371780
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_CONF477_octanol
Cl	1.177663	-4.969004	-0.705170
F	4.183168	1.328731	0.251878
F	2.047086	1.707421	0.417284
F	2.178943	1.356310	3.116871
F	3.536050	2.855545	2.368852
F	4.289895	0.934938	2.989600
O	2.627941	-0.793015	-0.451595
O	-5.547961	2.432666	1.158244
N	-2.359004	-0.281292	-0.236574
N	-3.394820	-0.324349	0.596801
N	-3.276738	1.682448	-0.371470
N	-5.665293	0.338045	2.012331
C	-1.499004	-1.400337	-0.343057
C	0.725595	-2.306957	-0.528237
C	-0.126915	-1.217066	-0.417527
C	2.217395	-2.118147	-0.667903
C	-2.300599	0.936517	-0.830013
C	-2.050210	-2.671716	-0.352410
C	0.157301	-3.577645	-0.545021
C	2.804681	-0.473952	0.901421
C	-1.316664	1.354450	-1.830894
C	-1.211253	-3.767316	-0.448074
C	3.075710	1.014896	0.961769
C	-3.916708	0.870634	0.488359
C	-1.007844	0.550465	-2.926780
C	-0.692459	2.590449	-1.682009
C	3.275920	1.553342	2.389301
C	-0.069126	0.975526	-3.852813
C	0.248515	3.008785	-2.609952
C	0.564834	2.200830	-3.693219
C	-5.121634	1.293650	1.252733
H	0.285846	-0.219158	-0.386424
H	2.752086	-2.805835	-0.001919
H	2.515353	-2.372987	-1.688461
H	-3.120366	-2.813517	-0.289419
H	1.920932	-0.705530	1.507780
H	3.651199	-1.021866	1.332796
H	-1.628343	-4.765040	-0.457024
H	-1.504786	-0.401151	-3.066273
H	-0.935107	3.219059	-0.834840
H	0.165613	0.348209	-4.702704
H	0.737148	3.966052	-2.483928
H	1.302480	2.526527	-4.415190
H	-5.269454	-0.586101	2.067467
H	-6.474487	0.542533	2.577074

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	1.732820
F2	C23	1.352369
F3	C23	1.354298
F4	C27	1.330991
F5	C27	1.328088
F6	C27	1.330762
O7	C20	1.401317
O7	C16	1.404034
O8	C31	1.219853
N9	C13	1.415345
N9	N10	1.330144
N9	C17	1.355965
N10	C24	1.308477
N11	C17	1.311305
N11	C24	1.344585
N12	H45	1.007742
N12	H44	1.006864
N12	C31	1.336314
C13	C15	1.386276
C13	C18	1.385756
C14	C19	1.392080
C14	C16	1.510173
C14	C15	1.388125
C15	H32	1.080352
C16	H34	1.093280
C16	H33	1.096514
C17	C21	1.464431
C18	C22	1.383235
C18	H35	1.081346
C19	C22	1.385032
C20	H37	1.096762
C20	H36	1.096500
C20	C23	1.514519
C21	C25	1.393818
C21	C26	1.392657
C22	H38	1.081433
C23	C27	1.538784
C24	C31	1.488307
C25	C28	1.385426
C25	H39	1.082581
C26	H40	1.082462
C26	C29	1.386187
C28	C30	1.388793
C28	H41	1.082102
C29	H42	1.082130
C29	C30	1.387918
C30	H43	1.082332

Solvation input


CPCM Dielectric	-0.04718783Eh
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	-2061.57572642	Eh
Nuclear Repulsion	3364.41636900	Eh
Electronic Energy	-5425.99209542	Eh
One Electron Energy	-9526.04637597	Eh
Two Electron Energy	4100.05428055	Eh
Potential Energy	-4116.44254177	Eh
Kinetic Energy	2054.86681535	Eh
Virial Ratio	2.00326489
Dispersion correction	-0.024106884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.26878	23.68801	1.41923
y	-5.74837	2.07490	-3.67347
z	-17.67805	17.71297	0.03492
μ [Debye]			10.01024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57572642	Eh
Final Single Point Energy	-2061.5998333
CPCM Dielectric	-0.04718783	Eh
Nuclear Repulsion	3364.416369	Eh
Dispersion correction	-0.024106884	Eh

Report data

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