fluindapyr_CONF2_octanol

Title:	fluindapyr_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422610
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF2_octanol
F	4.810719	1.905241	0.318938
F	-1.841051	-1.661052	1.719462
F	-1.811850	-2.286297	-0.366848
O	-1.635348	2.571332	0.007407
N	-0.540737	0.586074	-0.149136
N	-5.130261	0.449019	-0.123075
N	-4.697263	-0.758848	0.203966
C	3.986571	-0.976680	0.079875
C	2.918877	-2.090323	0.209455
C	1.570038	-1.509989	-0.248757
C	3.124832	0.267342	0.085869
C	1.775169	-0.026240	-0.061220
C	4.961884	-1.040345	1.255472
C	4.769178	-1.081150	-1.232801
C	1.220487	-1.865749	-1.695747
C	0.802855	0.979973	-0.053782
C	3.507612	1.589189	0.198884
C	1.223990	2.305134	0.071946
C	2.574406	2.603380	0.192947
C	-1.655447	1.352211	-0.054820
C	-2.952679	0.648170	-0.027101
C	-3.385356	-0.668227	0.264752
C	-4.133001	1.325278	-0.263135
C	-2.646500	-1.894231	0.648216
C	-6.545326	0.712569	-0.264874
H	2.838290	-2.384385	1.258475
H	3.195479	-2.986945	-0.349326
H	0.775188	-1.886288	0.401815
H	4.455864	-0.863910	2.206249
H	5.417797	-2.031698	1.305096
H	5.772298	-0.317525	1.164586
H	5.346561	-2.007857	-1.260215
H	4.114316	-1.074796	-2.104539
H	5.471855	-0.253723	-1.344437
H	2.016660	-1.575560	-2.381678
H	0.310701	-1.374148	-2.044424
H	1.068159	-2.940929	-1.798649
H	0.518014	3.117544	0.075060
H	2.889838	3.634646	0.286036
H	-0.681921	-0.396367	-0.311189
H	-4.310096	2.356628	-0.522394
H	-3.317980	-2.721789	0.875517
H	-6.758531	1.107298	-1.255591
H	-7.083431	-0.219977	-0.129511
H	-6.874649	1.427377	0.486277

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.346250
F2	C24	1.360400
F3	C24	1.371390
O4	C20	1.220874
N5	C16	1.403385
N5	C20	1.355891
N5	H40	1.005676
N6	N7	1.324155
N6	C25	1.446366
N6	C23	1.334906
N7	C22	1.316437
C8	C11	1.513348
C8	C9	1.548213
C8	C13	1.528829
C8	C14	1.531831
C9	H27	1.092097
C9	C10	1.538217
C9	H26	1.092433
C10	C15	1.530533
C10	C12	1.509556
C10	H28	1.093906
C11	C17	1.380787
C11	C12	1.389034
C12	C16	1.399255
C13	H30	1.092291
C13	H31	1.089725
C13	H29	1.091404
C14	H33	1.090326
C14	H32	1.092204
C14	H34	1.091262
C15	H37	1.090782
C15	H35	1.090230
C15	H36	1.091310
C16	C18	1.396143
C17	C19	1.378221
C18	C19	1.388242
C18	H38	1.076300
C19	H39	1.082438
C20	C21	1.476229
C21	C23	1.381067
C21	C22	1.416082
C22	C24	1.481904
C23	H41	1.078082
C24	H42	1.089680
C25	H43	1.087560
C25	H45	1.087949
C25	H44	1.085137

Solvation input


CPCM Dielectric	-0.02477898Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1237.14539859	Eh
Nuclear Repulsion	2295.49218078	Eh
Electronic Energy	-3532.63757937	Eh
One Electron Energy	-6255.22567054	Eh
Two Electron Energy	2722.58809118	Eh
Potential Energy	-2469.28516784	Eh
Kinetic Energy	1232.13976925	Eh
Virial Ratio	2.00406255
Dispersion correction	-0.023872290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.09915	-15.45442	-2.35527
y	-8.86125	7.73066	-1.13059
z	-7.32467	6.72595	-0.59872
μ [Debye]			6.81279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.14539859	Eh
Final Single Point Energy	-1237.16927088
CPCM Dielectric	-0.02477898	Eh
Nuclear Repulsion	2295.49218078	Eh
Dispersion correction	-0.023872290	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License