flupoxam_CONF130_water

Title:	flupoxam_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371731
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_CONF130_water
Cl	1.861326	-3.394188	1.368361
F	3.422330	1.799806	0.089838
F	2.145285	0.326895	1.069857
F	4.672758	0.668334	2.100605
F	5.523918	-0.010109	0.242028
F	4.271104	-1.323959	1.402348
O	2.830227	-1.535242	-1.039299
O	-6.877316	1.344994	-0.654812
N	-2.716043	0.017573	-0.089537
N	-3.932090	-0.413983	0.234984
N	-4.075490	1.496876	-0.912332
N	-6.684924	-0.600059	0.486951
C	-1.581367	-0.755707	0.260546
C	0.500839	-1.805066	-0.354887
C	-0.594881	-1.015458	-0.678466
C	1.564432	-2.064816	-1.386047
C	-2.809660	1.178095	-0.778636
C	-1.493558	-1.277075	1.540401
C	0.560543	-2.344790	0.928146
C	2.952276	-0.140513	-1.113624
C	-1.690947	1.978964	-1.275644
C	-0.419342	-2.084856	1.870806
C	3.213757	0.469933	0.252597
C	-4.714850	0.499516	-0.278764
C	-0.584965	2.265192	-0.477241
C	-1.770824	2.508002	-2.562293
C	4.440733	-0.067601	1.014796
C	0.426294	3.078227	-0.965953
C	-0.751138	3.310177	-3.048975
C	0.347425	3.598688	-2.251043
C	-6.194662	0.452614	-0.167167
H	-0.676482	-0.620310	-1.683164
H	1.716495	-3.137475	-1.513609
H	1.232628	-1.668581	-2.350665
H	-2.255772	-1.069012	2.278387
H	3.784150	0.118077	-1.774107
H	2.058414	0.347361	-1.520374
H	-0.353117	-2.507561	2.863612
H	-0.521924	1.881629	0.532997
H	-2.626442	2.285642	-3.186031
H	1.271048	3.316169	-0.335521
H	-0.817662	3.712091	-4.051139
H	1.139718	4.231681	-2.628142
H	-6.087510	-1.314013	0.870557
H	-7.680711	-0.700206	0.606521

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	1.728312
F2	C23	1.355933
F3	C23	1.352777
F4	C27	1.332072
F5	C27	1.331828
F6	C27	1.325672
O7	C20	1.402030
O7	C16	1.415245
O8	C31	1.224809
N9	C13	1.417043
N9	N10	1.330536
N9	C17	1.352935
N10	C24	1.308102
N11	C24	1.343472
N11	C17	1.312182
N12	H44	1.006870
N12	H45	1.007928
N12	C31	1.332797
C13	C18	1.384761
C13	C15	1.386495
C14	C19	1.393212
C14	C16	1.503992
C14	C15	1.388808
C15	H32	1.082691
C16	H33	1.090868
C16	H34	1.094342
C17	C21	1.462849
C18	C22	1.384058
C18	H35	1.081149
C19	C22	1.384322
C20	H37	1.096565
C20	H36	1.093216
C20	C23	1.519071
C21	C26	1.393459
C21	C25	1.393761
C22	H38	1.081078
C23	C27	1.541220
C24	C31	1.484755
C25	H39	1.082440
C25	C28	1.386546
C26	H40	1.081931
C26	C29	1.385678
C28	H41	1.080588
C28	C30	1.388725
C29	H42	1.081801
C29	C30	1.388083
C30	H43	1.081948

Solvation input


CPCM Dielectric	-0.05701458Eh
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	-2061.56650761	Eh
Nuclear Repulsion	3432.10708986	Eh
Electronic Energy	-5493.67359747	Eh
One Electron Energy	-9661.31831294	Eh
Two Electron Energy	4167.64471547	Eh
Potential Energy	-4116.46735812	Eh
Kinetic Energy	2054.90085051	Eh
Virial Ratio	2.00324379
Dispersion correction	-0.026772043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.81648	32.32678	1.51031
y	7.62289	-9.23939	-1.61650
z	-17.32711	16.93466	-0.39245
μ [Debye]			5.71092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56650761	Eh
Final Single Point Energy	-2061.59327965
CPCM Dielectric	-0.05701458	Eh
Nuclear Repulsion	3432.10708986	Eh
Dispersion correction	-0.026772043	Eh

Report data

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