flupoxam_CONF8_water

Title:	flupoxam_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371638
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_CONF8_water
Cl	1.370922	-4.298261	0.038970
F	3.999112	-0.565015	-0.514049
F	3.656489	1.497725	-1.125098
F	4.133405	2.283945	1.498286
F	5.742187	1.270693	0.483903
F	4.612745	0.237315	1.992405
O	1.827816	-0.150034	1.486383
O	-6.931417	-0.479116	0.575226
N	-2.934355	-0.283112	-0.128987
N	-4.182262	-0.646894	0.152802
N	-4.087372	1.544787	-0.279387
N	-6.843685	1.741307	0.134963
C	-1.888271	-1.237409	-0.090563
C	0.329909	-1.861706	0.615338
C	-0.715398	-0.945193	0.585072
C	1.621554	-1.536664	1.325668
C	-2.881995	1.040646	-0.398935
C	-2.068026	-2.459303	-0.718085
C	0.128489	-3.090678	-0.006119
C	2.073237	0.578894	0.312434
C	-1.686181	1.783667	-0.803416
C	-1.054101	-3.396719	-0.660908
C	3.542204	0.637274	-0.084329
C	-4.839767	0.479033	0.052077
C	-0.899162	1.350302	-1.868751
C	-1.364581	2.964802	-0.139321
C	4.524511	1.114164	0.998471
C	0.199777	2.097867	-2.264371
C	-0.259200	3.703094	-0.533882
C	0.523617	3.271718	-1.596530
C	-6.304981	0.531736	0.278884
H	-0.614226	0.002356	1.098266
H	1.597521	-1.955026	2.334548
H	2.460005	-2.012029	0.812307
H	-2.982667	-2.685610	-1.247991
H	1.525753	0.190335	-0.554038
H	1.722227	1.598672	0.481111
H	-1.182402	-4.358471	-1.137729
H	-1.151593	0.441049	-2.399861
H	-1.971929	3.301462	0.690687
H	0.803218	1.762299	-3.097133
H	-0.009807	4.615584	-0.008901
H	1.384129	3.850504	-1.905253
H	-6.284876	2.540378	-0.116301
H	-7.834309	1.873496	0.265799

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	1.733185
F2	C23	1.356069
F3	C23	1.355226
F4	C27	1.330852
F5	C27	1.331171
F6	C27	1.328365
O7	C16	1.411069
O7	C20	1.403468
O8	C31	1.225587
N9	C13	1.416492
N9	N10	1.330043
N9	C17	1.352017
N10	C24	1.307735
N11	C24	1.346031
N11	C17	1.312015
N12	H44	1.006934
N12	C31	1.331907
N12	H45	1.007932
C13	C15	1.384740
C13	C18	1.385323
C14	C16	1.509493
C14	C19	1.391816
C14	C15	1.390532
C15	H32	1.082337
C16	H33	1.092448
C16	H34	1.092022
C17	C21	1.464806
C18	H35	1.081010
C18	C22	1.382050
C19	C22	1.385976
C20	C23	1.522726
C20	H36	1.096125
C20	H37	1.091608
C21	C26	1.392670
C21	C25	1.393608
C22	H38	1.081104
C23	C27	1.537793
C24	C31	1.483601
C25	H39	1.082839
C25	C28	1.386736
C26	C29	1.386586
C26	H40	1.082185
C28	H41	1.081776
C28	C30	1.388816
C29	H42	1.081869
C29	C30	1.388563
C30	H43	1.082028

Solvation input


CPCM Dielectric	-0.05134885Eh
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	-2061.56885030	Eh
Nuclear Repulsion	3372.55171918	Eh
Electronic Energy	-5434.12056948	Eh
One Electron Energy	-9541.39661318	Eh
Two Electron Energy	4107.27604370	Eh
Potential Energy	-4116.43873514	Eh
Kinetic Energy	2054.86988485	Eh
Virial Ratio	2.00326004
Dispersion correction	-0.026615494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.13720	35.34045	1.20325
y	9.52559	-7.67867	1.84693
z	-6.86597	5.72660	-1.13937
μ [Debye]			6.30709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.5688503	Eh
Final Single Point Energy	-2061.59546579
CPCM Dielectric	-0.05134885	Eh
Nuclear Repulsion	3372.55171918	Eh
Dispersion correction	-0.026615494	Eh

Report data

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