flupoxam_CONF86_water

Title:	flupoxam_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371634
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_CONF86_water
Cl	1.889310	-3.825587	-1.346844
F	3.962398	0.208135	2.619430
F	4.957311	-0.116045	0.700049
F	1.678046	0.867061	1.387100
F	2.475995	0.309953	-0.540092
F	3.342333	1.945779	0.560301
O	2.185619	-1.844250	2.084975
O	-5.300221	0.116697	2.705820
N	-2.284044	0.125480	-0.017942
N	-3.149312	-0.150632	0.954381
N	-3.677139	1.785550	-0.030717
N	-5.884898	2.040190	1.659763
C	-1.258947	-0.799622	-0.337761
C	0.489228	-2.287950	0.413519
C	-0.496911	-1.341594	0.679824
C	1.288367	-2.816245	1.578356
C	-2.601174	1.302440	-0.605638
C	-1.053752	-1.180742	-1.655645
C	0.691969	-2.647882	-0.915486
C	3.370591	-1.694579	1.347108
C	-1.850873	1.946811	-1.682764
C	-0.065945	-2.102164	-1.943017
C	3.778577	-0.237022	1.353996
C	-3.967946	0.867901	0.910034
C	-2.543516	2.506550	-2.753781
C	-0.461131	2.032021	-1.637732
C	2.794820	0.738668	0.680225
C	-1.848564	3.131391	-3.777602
C	0.228683	2.658617	-2.662846
C	-0.462510	3.204813	-3.736445
C	-5.114619	0.969412	1.845462
H	-0.674519	-1.041772	1.704985
H	0.607509	-3.047450	2.397344
H	1.811197	-3.741684	1.325366
H	-1.662952	-0.782387	-2.455377
H	4.188842	-2.273121	1.792567
H	3.278616	-2.022138	0.308286
H	0.098325	-2.408587	-2.966570
H	-3.622895	2.443061	-2.793841
H	0.080928	1.631360	-0.792875
H	-2.391279	3.558767	-4.610071
H	1.307769	2.722278	-2.618390
H	0.077487	3.691224	-4.537955
H	-5.684115	2.714731	0.939551
H	-6.683603	2.196647	2.254461

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	1.733979
F2	C23	1.353986
F3	C23	1.353402
F4	C27	1.327909
F5	C27	1.332148
F6	C27	1.330890
O7	C20	1.403926
O7	C16	1.416509
O8	C31	1.225474
N9	C17	1.353216
N9	C13	1.417364
N9	N10	1.330541
N10	C24	1.307493
N11	C17	1.312109
N11	C24	1.345980
N12	H44	1.006988
N12	H45	1.008005
N12	C31	1.332058
C13	C15	1.381996
C13	C18	1.387147
C14	C19	1.391729
C14	C16	1.508166
C14	C15	1.392472
C15	H32	1.082771
C16	H34	1.092608
C16	H33	1.089846
C17	C21	1.462315
C18	C22	1.381073
C18	H35	1.081380
C19	C22	1.388547
C20	C23	1.513596
C20	H36	1.096667
C20	H37	1.093117
C21	C26	1.393080
C21	C25	1.392889
C22	H38	1.080990
C23	C27	1.540687
C24	C31	1.483303
C25	H39	1.081986
C25	C28	1.386216
C26	C29	1.385397
C26	H40	1.080806
C28	H41	1.081755
C28	C30	1.388607
C29	H42	1.081876
C29	C30	1.388774
C30	H43	1.081948

Solvation input


CPCM Dielectric	-0.05225270Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56673909	Eh
Nuclear Repulsion	3435.69908282	Eh
Electronic Energy	-5497.26582191	Eh
One Electron Energy	-9668.86356937	Eh
Two Electron Energy	4171.59774746	Eh
Potential Energy	-4116.45591400	Eh
Kinetic Energy	2054.88917491	Eh
Virial Ratio	2.00324960
Dispersion correction	-0.026195422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.57861	27.38133	0.80273
y	5.47695	-5.02627	0.45068
z	-11.75439	8.76650	-2.98789
μ [Debye]			7.94692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56673909	Eh
Final Single Point Energy	-2061.59293451
CPCM Dielectric	-0.0522527	Eh
Nuclear Repulsion	3435.69908282	Eh
Dispersion correction	-0.026195422	Eh

Report data

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