flupoxam_CONF25_water

Title:	flupoxam_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371693
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_CONF25_water
Cl	1.141662	-4.907931	-0.876784
F	1.625351	1.593860	1.318551
F	3.040999	1.161560	2.917588
F	3.565254	1.737897	-0.487064
F	5.033175	0.977117	0.895895
F	4.081932	2.877890	1.258740
O	2.481633	-0.784074	0.019887
O	-6.081321	0.147592	1.730493
N	-2.491276	-0.334585	-0.116539
N	-3.636257	-0.480924	0.543765
N	-3.386291	1.640075	-0.117451
N	-5.840292	2.290842	1.033402
C	-1.617368	-1.436601	-0.282019
C	0.627008	-2.308773	-0.346093
C	-0.249405	-1.251040	-0.156944
C	2.121481	-2.105323	-0.300108
C	-2.348203	0.950031	-0.522915
C	-2.144599	-2.685578	-0.566684
C	0.083987	-3.558738	-0.629376
C	2.632614	-0.549396	1.395108
C	-1.222187	1.474947	-1.297740
C	-1.282939	-3.756056	-0.730867
C	2.777376	0.943501	1.609351
C	-4.139840	0.725327	0.521288
C	-0.557805	2.610981	-0.843354
C	-0.805612	0.849447	-2.471524
C	3.886264	1.644535	0.798244
C	0.529445	3.106100	-1.547754
C	0.277798	1.351820	-3.173887
C	0.950289	2.476090	-2.710584
C	-5.447408	1.023664	1.153904
H	0.138466	-0.274109	0.088684
H	2.584695	-2.818366	0.391472
H	2.536421	-2.312080	-1.289915
H	-3.211156	-2.830516	-0.666929
H	1.765105	-0.881393	1.981536
H	3.514961	-1.062243	1.796606
H	-1.679681	-4.737076	-0.953526
H	-0.877611	3.094795	0.070178
H	-1.327306	-0.025010	-2.839493
H	1.049248	3.982757	-1.184895
H	0.597732	0.864434	-4.085077
H	1.800135	2.861910	-3.258124
H	-5.280937	2.968786	0.541782
H	-6.720327	2.587176	1.425970

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	1.732111
F2	C23	1.354508
F3	C23	1.352232
F4	C27	1.328074
F5	C27	1.330559
F6	C27	1.330980
O7	C20	1.403247
O7	C16	1.406345
O8	C31	1.225481
N9	C13	1.416170
N9	N10	1.329811
N9	C17	1.354935
N10	C24	1.307342
N11	C24	1.346324
N11	C17	1.310797
N12	C31	1.332148
N12	H45	1.008159
N12	H44	1.007063
C13	C18	1.385262
C13	C15	1.386146
C14	C16	1.508959
C14	C15	1.386606
C14	C19	1.391953
C15	H32	1.079431
C16	H34	1.092997
C16	H33	1.096029
C17	C21	1.464173
C18	H35	1.081018
C18	C22	1.383957
C19	C22	1.384818
C20	C23	1.515123
C20	H37	1.096699
C20	H36	1.098495
C21	C25	1.392280
C21	C26	1.393755
C22	H38	1.081379
C23	C27	1.542393
C24	C31	1.482883
C25	H39	1.082078
C25	C28	1.386879
C26	H40	1.082701
C26	C29	1.385449
C28	C30	1.387875
C28	H41	1.081845
C29	C30	1.389560
C29	H42	1.081744
C30	H43	1.082079

Solvation input


CPCM Dielectric	-0.05231908Eh
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	-2061.56849400	Eh
Nuclear Repulsion	3410.34590897	Eh
Electronic Energy	-5471.91440297	Eh
One Electron Energy	-9618.24016519	Eh
Two Electron Energy	4146.32576222	Eh
Potential Energy	-4116.44691757	Eh
Kinetic Energy	2054.87842356	Eh
Virial Ratio	2.00325570
Dispersion correction	-0.025712500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.86551	24.95795	2.09245
y	-0.02035	0.23685	0.21650
z	-11.72486	10.39673	-1.32813
μ [Debye]			6.32349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.568494	Eh
Final Single Point Energy	-2061.5942065
CPCM Dielectric	-0.05231908	Eh
Nuclear Repulsion	3410.34590897	Eh
Dispersion correction	-0.025712500	Eh

Report data

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