flupoxam_CONF53_water

Title:	flupoxam_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371655
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_CONF53_water
Cl	1.226424	-4.528263	-0.428906
F	4.075690	0.716780	2.163245
F	4.329466	-0.659811	0.503670
F	5.539037	1.643865	0.034461
F	3.766387	2.785896	0.472451
F	3.812734	1.475260	-1.241386
O	1.785311	-0.718652	1.751455
O	-6.848808	-0.433859	0.741820
N	-2.872184	-0.320618	-0.062174
N	-4.131012	-0.662719	0.196621
N	-3.933380	1.562002	0.087571
N	-6.673207	1.819385	0.591475
C	-1.872512	-1.318157	-0.167411
C	0.298655	-2.147121	0.458544
C	-0.694592	-1.181431	0.548838
C	1.597970	-2.007897	1.211612
C	-2.757136	1.024364	-0.135192
C	-2.103885	-2.425559	-0.965473
C	0.044046	-3.265938	-0.330092
C	2.173903	0.272755	0.832773
C	-1.530722	1.758288	-0.452436
C	-1.137935	-3.413185	-1.036250
C	3.680920	0.464698	0.893955
C	-4.731969	0.495602	0.279823
C	-1.168481	2.847317	0.336726
C	-0.749952	1.410289	-1.553397
C	4.210602	1.615831	0.021392
C	-0.032823	3.580355	0.027967
C	0.381154	2.150953	-1.860459
C	0.742052	3.235250	-1.071202
C	-6.186063	0.580420	0.559025
H	-0.554403	-0.322876	1.191950
H	1.607093	-2.697867	2.058815
H	2.428576	-2.297030	0.562729
H	-3.021357	-2.524529	-1.528728
H	1.875166	0.039472	-0.193411
H	1.682130	1.207745	1.111512
H	-1.304986	-4.288465	-1.648480
H	-1.769588	3.116516	1.195312
H	-1.033009	0.577089	-2.184225
H	0.245238	4.422633	0.647295
H	0.976573	1.884892	-2.723509
H	1.621533	3.815081	-1.316994
H	-6.085990	2.620392	0.426458
H	-7.653208	1.971865	0.770457

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	1.732411
F2	C23	1.352954
F3	C23	1.355527
F4	C27	1.328795
F5	C27	1.330351
F6	C27	1.331416
O7	C20	1.406367
O7	C16	1.410206
O8	C31	1.225319
N9	N10	1.329908
N9	C13	1.416158
N9	C17	1.351867
N10	C24	1.307585
N11	C17	1.312337
N11	C24	1.346074
N12	H44	1.006810
N12	C31	1.331689
N12	H45	1.007813
C13	C18	1.384477
C13	C15	1.385353
C14	C19	1.392309
C14	C16	1.508216
C14	C15	1.388254
C15	H32	1.081833
C16	H34	1.092956
C16	H33	1.092655
C17	C21	1.464029
C18	H35	1.081113
C18	C22	1.383284
C19	C22	1.384709
C20	C23	1.520423
C20	H36	1.093946
C20	H37	1.092585
C21	C25	1.392831
C21	C26	1.393851
C22	H38	1.081132
C23	C27	1.538518
C24	C31	1.483084
C25	C28	1.386505
C25	H39	1.082113
C26	H40	1.082722
C26	C29	1.386460
C28	H41	1.081812
C28	C30	1.388417
C29	H42	1.081743
C29	C30	1.388839
C30	H43	1.081714

Solvation input


CPCM Dielectric	-0.05278479Eh
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	-2061.57076335	Eh
Nuclear Repulsion	3374.16717406	Eh
Electronic Energy	-5435.73793742	Eh
One Electron Energy	-9544.38091637	Eh
Two Electron Energy	4108.64297895	Eh
Potential Energy	-4116.45008696	Eh
Kinetic Energy	2054.87932361	Eh
Virial Ratio	2.00325637
Dispersion correction	-0.026734350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.99643	33.40604	1.40962
y	7.30265	-5.36923	1.93341
z	-3.36550	2.05393	-1.31157
μ [Debye]			6.93558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57076335	Eh
Final Single Point Energy	-2061.5974977
CPCM Dielectric	-0.05278479	Eh
Nuclear Repulsion	3374.16717406	Eh
Dispersion correction	-0.026734350	Eh

Report data

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