flupoxam_CONF21_water

Title:	flupoxam_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371704
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_CONF21_water
Cl	1.095886	-4.805794	1.557774
F	4.700769	0.382996	-1.142409
F	3.568908	0.378751	-3.010441
F	2.812867	1.886992	0.049201
F	1.542342	1.770879	-1.690053
F	3.464711	2.729261	-1.819309
O	2.631523	-0.906241	0.148403
O	-5.764857	0.011086	-2.080572
N	-2.369304	-0.260620	0.136964
N	-3.449654	-0.478611	-0.608410
N	-3.253086	1.698542	-0.144065
N	-5.581522	2.215917	-1.594871
C	-1.524588	-1.344916	0.481324
C	0.687377	-2.265682	0.720475
C	-0.147916	-1.207465	0.390070
C	2.189446	-2.129562	0.680849
C	-2.258135	1.058038	0.423028
C	-2.099618	-2.537785	0.887769
C	0.095087	-3.458548	1.127225
C	2.712602	-0.883379	-1.252344
C	-1.210226	1.675150	1.236868
C	-1.279179	-3.604544	1.206957
C	3.451853	0.373389	-1.662407
C	-3.947747	0.721118	-0.754587
C	-0.829861	1.135496	2.464512
C	-0.597115	2.836343	0.771129
C	2.803287	1.714666	-1.267066
C	0.165921	1.747734	3.208790
C	0.397812	3.444272	1.520693
C	0.784142	2.898719	2.737108
C	-5.184702	0.945814	-1.541266
H	0.277455	-0.270965	0.056598
H	2.576051	-2.180434	1.701985
H	2.630439	-2.970254	0.132551
H	-3.172884	-2.642823	0.962389
H	3.285083	-1.738425	-1.635068
H	1.731196	-0.904683	-1.738591
H	-1.713674	-4.541322	1.527538
H	-1.315979	0.247720	2.847933
H	-0.889834	3.257858	-0.181397
H	0.455726	1.326958	4.162281
H	0.875950	4.341047	1.149964
H	1.564877	3.370548	3.318914
H	-5.066496	2.948357	-1.134239
H	-6.411896	2.465260	-2.108784

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	1.732640
F2	C23	1.352879
F3	C23	1.353117
F4	C27	1.327534
F5	C27	1.331188
F6	C27	1.331111
O7	C16	1.405505
O7	C20	1.403278
O8	C31	1.225213
N9	C13	1.416978
N9	N10	1.330511
N9	C17	1.353902
N10	C24	1.307216
N11	C24	1.345603
N11	C17	1.312161
N12	C31	1.331729
N12	H45	1.007869
N12	H44	1.006927
C13	C18	1.385205
C13	C15	1.386523
C14	C16	1.508745
C14	C15	1.388058
C14	C19	1.392545
C15	H32	1.081285
C16	H34	1.096298
C16	H33	1.093055
C17	C21	1.463310
C18	H35	1.080972
C18	C22	1.383104
C19	C22	1.384297
C20	C23	1.514632
C20	H36	1.097869
C20	H37	1.095467
C21	C25	1.393920
C21	C26	1.393265
C22	H38	1.081254
C23	C27	1.541414
C24	C31	1.483041
C25	C28	1.385773
C25	H39	1.082344
C26	H40	1.081973
C26	C29	1.386111
C28	C30	1.389046
C28	H41	1.081751
C29	H42	1.081786
C29	C30	1.388000
C30	H43	1.081974

Solvation input


CPCM Dielectric	-0.05315440Eh
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	-2061.56944127	Eh
Nuclear Repulsion	3413.35595659	Eh
Electronic Energy	-5474.92539786	Eh
One Electron Energy	-9623.93203513	Eh
Two Electron Energy	4149.00663727	Eh
Potential Energy	-4116.44515577	Eh
Kinetic Energy	2054.87571450	Eh
Virial Ratio	2.00325748
Dispersion correction	-0.025430069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.58436	23.06624	1.48187
y	2.18831	-1.68065	0.50767
z	13.50951	-11.92937	1.58014
μ [Debye]			5.65544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56944127	Eh
Final Single Point Energy	-2061.59487134
CPCM Dielectric	-0.0531544	Eh
Nuclear Repulsion	3413.35595659	Eh
Dispersion correction	-0.025430069	Eh

Report data

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