flupoxam_CONF17_water

Title:	flupoxam_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371720
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_CONF17_water
Cl	0.999243	-4.986593	-0.358480
F	3.371825	1.841976	-0.681825
F	1.808227	1.731445	0.840785
F	4.262992	2.639083	1.660490
F	5.137438	0.730825	1.174702
F	3.581359	0.865667	2.665367
O	2.221448	-0.992543	1.092126
O	-6.322780	0.210467	1.323975
N	-2.590323	-0.323176	-0.191572
N	-3.792688	-0.452129	0.364188
N	-3.461584	1.656961	-0.294351
N	-5.997610	2.348559	0.644017
C	-1.715368	-1.437168	-0.241803
C	0.439070	-2.404389	0.225309
C	-0.433950	-1.325071	0.272571
C	1.832193	-2.311269	0.798967
C	-2.394904	0.953066	-0.596597
C	-2.170661	-2.626942	-0.784334
C	-0.034647	-3.596866	-0.315445
C	2.678611	-0.282657	-0.028497
C	-1.216819	1.476266	-1.286438
C	-1.321963	-3.718603	-0.812010
C	2.944210	1.145427	0.395870
C	-4.278760	0.759237	0.283908
C	-0.552846	0.745204	-2.271229
C	-0.788457	2.767960	-0.983039
C	4.000937	1.343919	1.499572
C	0.530586	1.301542	-2.933385
C	0.294624	3.317979	-1.648677
C	0.957794	2.585758	-2.623438
C	-5.631685	1.077464	0.801416
H	-0.117058	-0.391757	0.718809
H	1.871821	-2.864451	1.740221
H	2.552316	-2.783635	0.121460
H	-3.172245	-2.707882	-1.183751
H	3.593100	-0.722900	-0.441271
H	1.939639	-0.246447	-0.839643
H	-1.663493	-4.657304	-1.225716
H	-0.887219	-0.247437	-2.542688
H	-1.298060	3.339724	-0.218835
H	1.038357	0.729933	-3.698617
H	0.623542	4.318430	-1.400815
H	1.803749	3.015378	-3.143285
H	-5.389148	3.018969	0.202873
H	-6.901372	2.658822	0.964896

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	1.732663
F2	C23	1.352576
F3	C23	1.353449
F4	C27	1.331171
F5	C27	1.331563
F6	C27	1.328100
O7	C16	1.405880
O7	C20	1.403115
O8	C31	1.225710
N9	C13	1.417409
N9	N10	1.330857
N9	C17	1.353155
N10	C24	1.307715
N11	C17	1.313251
N11	C24	1.344644
N12	H44	1.007116
N12	C31	1.332050
N12	H45	1.007974
C13	C15	1.385344
C13	C18	1.384628
C14	C19	1.392417
C14	C16	1.509486
C14	C15	1.389001
C15	H32	1.081954
C16	H34	1.095775
C16	H33	1.092492
C17	C21	1.462020
C18	H35	1.081321
C18	C22	1.383032
C19	C22	1.385128
C20	H37	1.097884
C20	H36	1.095667
C20	C23	1.513292
C21	C25	1.394677
C21	C26	1.394281
C22	H38	1.081182
C23	C27	1.540853
C24	C31	1.483067
C25	H39	1.082050
C25	C28	1.386285
C26	H40	1.081951
C26	C29	1.385157
C28	C30	1.388447
C28	H41	1.081734
C29	H42	1.081908
C29	C30	1.387840
C30	H43	1.081875

Solvation input


CPCM Dielectric	-0.05310096Eh
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	-2061.57023842	Eh
Nuclear Repulsion	3402.87032342	Eh
Electronic Energy	-5464.44056184	Eh
One Electron Energy	-9602.82239421	Eh
Two Electron Energy	4138.38183237	Eh
Potential Energy	-4116.45088425	Eh
Kinetic Energy	2054.88064583	Eh
Virial Ratio	2.00325547
Dispersion correction	-0.026437673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.02138	26.30064	2.27926
y	1.70836	-1.25869	0.44966
z	-15.09793	12.70653	-2.39140
μ [Debye]			8.47452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57023842	Eh
Final Single Point Energy	-2061.59667609
CPCM Dielectric	-0.05310096	Eh
Nuclear Repulsion	3402.87032342	Eh
Dispersion correction	-0.026437673	Eh

Report data

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