flupoxam_CONF61_water

Title:	flupoxam_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371648
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_CONF61_water
Cl	1.423689	-3.915297	1.136697
F	3.276253	1.847660	0.470207
F	4.384175	0.532278	1.808160
F	5.945646	1.192282	-0.150979
F	4.446531	0.886225	-1.659435
F	5.271029	-0.802709	-0.603018
O	2.139704	-0.460620	-0.742135
O	-7.089970	-0.690780	-0.429520
N	-3.063596	-0.271257	-0.034837
N	-4.315570	-0.713011	-0.116660
N	-4.237474	1.490484	-0.495319
N	-6.994469	1.526026	-0.888953
C	-1.994092	-1.163062	0.219294
C	0.252224	-1.899583	-0.271936
C	-0.834393	-1.069954	-0.527958
C	1.504260	-1.679485	-1.080050
C	-3.021638	1.062909	-0.252788
C	-2.116920	-2.118613	1.217101
C	0.120216	-2.843634	0.741693
C	2.691150	-0.450498	0.548319
C	-1.816855	1.891353	-0.192986
C	-1.056038	-2.967521	1.469077
C	3.782691	0.598217	0.598698
C	-4.984894	0.375609	-0.396186
C	-0.943285	1.807851	0.890479
C	-1.550740	2.779393	-1.231387
C	4.880158	0.463006	-0.478560
C	0.192960	2.599275	0.923908
C	-0.409076	3.566144	-1.193976
C	0.465933	3.473898	-0.120689
C	-6.457792	0.348890	-0.572030
H	-0.760265	-0.350992	-1.334256
H	2.201478	-2.515818	-0.981019
H	1.241551	-1.596273	-2.134635
H	-3.022919	-2.203774	1.800959
H	1.947739	-0.202843	1.316617
H	3.132494	-1.416618	0.816402
H	-1.142385	-3.714860	2.245517
H	-1.152862	1.136298	1.713299
H	-2.225108	2.845254	-2.075116
H	0.860686	2.535820	1.772025
H	-0.201625	4.248048	-2.007765
H	1.355501	4.089151	-0.095054
H	-6.426666	2.351802	-0.986939
H	-7.989720	1.613782	-1.021744

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	1.733070
F2	C23	1.354288
F3	C23	1.352379
F4	C27	1.332073
F5	C27	1.327257
F6	C27	1.330528
O7	C16	1.415488
O7	C20	1.403377
O8	C31	1.225101
N9	C13	1.415534
N9	N10	1.330143
N9	C17	1.352502
N10	C24	1.308137
N11	C24	1.345886
N11	C17	1.311449
N12	H44	1.006930
N12	H45	1.007898
N12	C31	1.331958
C13	C18	1.387005
C13	C15	1.382735
C14	C19	1.391439
C14	C16	1.506348
C14	C15	1.390888
C15	H32	1.082829
C16	H34	1.089995
C16	H33	1.093331
C17	C21	1.463352
C18	H35	1.081192
C18	C22	1.381885
C19	C22	1.388528
C20	H36	1.097395
C20	H37	1.095464
C20	C23	1.514531
C21	C25	1.394272
C21	C26	1.392016
C22	H38	1.081125
C23	C27	1.543762
C24	C31	1.483598
C25	H39	1.082561
C25	C28	1.385107
C26	C29	1.387002
C26	H40	1.082122
C28	H41	1.081290
C28	C30	1.389483
C29	H42	1.081796
C29	C30	1.387838
C30	H43	1.081908

Solvation input


CPCM Dielectric	-0.05261652Eh
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	-2061.56738963	Eh
Nuclear Repulsion	3358.80843155	Eh
Electronic Energy	-5420.37582118	Eh
One Electron Energy	-9514.59656673	Eh
Two Electron Energy	4094.22074555	Eh
Potential Energy	-4116.46137688	Eh
Kinetic Energy	2054.89398725	Eh
Virial Ratio	2.00324757
Dispersion correction	-0.025911282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.21541	36.54752	1.33211
y	8.18281	-7.13543	1.04737
z	-2.33765	2.49512	0.15747
μ [Debye]			4.32576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56738963	Eh
Final Single Point Energy	-2061.59330091
CPCM Dielectric	-0.05261652	Eh
Nuclear Repulsion	3358.80843155	Eh
Dispersion correction	-0.025911282	Eh

Report data

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