flupoxam_CONF15_water

Title:	flupoxam_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371727
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_CONF15_water
Cl	1.062311	-4.933836	-0.288306
F	3.491491	1.836789	-0.737841
F	1.946957	1.855422	0.806123
F	3.677456	0.880178	2.618043
F	4.492750	2.574199	1.577329
F	5.188935	0.589360	1.107507
O	2.195461	-0.893307	1.094809
O	-6.431853	0.001126	1.225856
N	-2.640036	-0.356014	-0.183316
N	-3.852893	-0.540131	0.333107
N	-3.576012	1.596341	-0.259337
N	-6.171801	2.166466	0.609828
C	-1.729378	-1.441337	-0.231962
C	0.441205	-2.357217	0.262404
C	-0.455804	-1.296620	0.293745
C	1.823352	-2.226740	0.853520
C	-2.477885	0.936672	-0.548842
C	-2.149129	-2.643654	-0.776582
C	0.001053	-3.563968	-0.274241
C	2.654350	-0.225459	-0.050823
C	-1.302821	1.516690	-1.197684
C	-1.275845	-3.715711	-0.788909
C	3.030052	1.182689	0.352680
C	-4.378167	0.655537	0.270160
C	-0.913380	2.806682	-0.840744
C	-0.608743	0.840515	-2.200306
C	4.116376	1.304830	1.439502
C	0.162236	3.409495	-1.472215
C	0.466197	1.449993	-2.829002
C	0.855437	2.732210	-2.465729
C	-5.758915	0.907905	0.749549
H	-0.162126	-0.355138	0.739856
H	1.852858	-2.738585	1.818470
H	2.559575	-2.719320	0.208554
H	-3.143217	-2.751302	-1.187693
H	3.522926	-0.728070	-0.491228
H	1.889029	-0.148073	-0.834461
H	-1.591229	-4.663478	-1.202470
H	-1.448124	3.336729	-0.063858
H	-0.914253	-0.149764	-2.511640
H	0.460226	4.408957	-1.184730
H	0.996725	0.922061	-3.609952
H	1.693740	3.204445	-2.960268
H	-5.578703	2.872976	0.206210
H	-7.099272	2.430127	0.903761

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	1.732918
F2	C23	1.352778
F3	C23	1.353246
F4	C27	1.327380
F5	C27	1.331147
F6	C27	1.331353
O7	C16	1.405251
O7	C20	1.403237
O8	C31	1.225546
N9	C13	1.417600
N9	N10	1.331020
N9	C17	1.353122
N10	C24	1.307477
N11	C24	1.344965
N11	C17	1.313339
N12	C31	1.331906
N12	H45	1.008026
N12	H44	1.006891
C13	C15	1.385389
C13	C18	1.385052
C14	C19	1.392110
C14	C16	1.508898
C14	C15	1.389415
C15	H32	1.082428
C16	H33	1.092696
C16	H34	1.095737
C17	C21	1.462256
C18	H35	1.081116
C18	C22	1.382781
C19	C22	1.385055
C20	H36	1.095901
C20	H37	1.098086
C20	C23	1.512233
C21	C25	1.393969
C21	C26	1.394349
C22	H38	1.081093
C23	C27	1.541493
C24	C31	1.483229
C25	H39	1.081875
C25	C28	1.385312
C26	H40	1.082090
C26	C29	1.386441
C28	H41	1.081836
C28	C30	1.387917
C29	H42	1.081691
C29	C30	1.388364
C30	H43	1.081816

Solvation input


CPCM Dielectric	-0.05298523Eh
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	-2061.57049822	Eh
Nuclear Repulsion	3392.09645917	Eh
Electronic Energy	-5453.66695740	Eh
One Electron Energy	-9581.25133265	Eh
Two Electron Energy	4127.58437525	Eh
Potential Energy	-4116.45551971	Eh
Kinetic Energy	2054.88502148	Eh
Virial Ratio	2.00325346
Dispersion correction	-0.026214868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.56382	27.71558	2.15176
y	2.13327	-1.55948	0.57379
z	-14.28317	12.02778	-2.25539
μ [Debye]			8.05637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57049822	Eh
Final Single Point Energy	-2061.59671309
CPCM Dielectric	-0.05298523	Eh
Nuclear Repulsion	3392.09645917	Eh
Dispersion correction	-0.026214868	Eh

Report data

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