Lufenuron_CONF24_octanol

Title:	Lufenuron_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343562
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H8Cl2F8N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Lufenuron_CONF24_octanol
Cl	2.560300	-1.768174	-2.171642
Cl	-0.730021	2.483117	0.912657
F	6.226627	1.391550	-0.662175
F	4.299229	0.967790	1.264879
F	4.034524	-1.059281	0.601373
F	8.117397	-0.283446	0.172388
F	6.687680	-1.666456	0.997933
F	6.895978	0.307953	1.837147
F	-6.058232	0.506899	2.553730
F	-6.329173	-0.458009	-2.002602
O	3.646643	0.607481	-0.830523
O	-2.224716	-2.120985	-0.885228
O	-4.152263	1.278857	0.454007
N	-1.871356	0.075859	-0.349842
N	-3.991117	-0.877054	-0.266458
C	5.867870	0.116356	-0.311772
C	4.422417	0.161459	0.191120
C	2.284040	0.471477	-0.701403
C	-0.493567	0.171880	-0.496291
C	6.897945	-0.385697	0.700927
C	1.644567	-0.608419	-1.290283
C	1.537537	1.424166	-0.035725
C	0.167209	1.273168	0.063458
C	0.273116	-0.755205	-1.200566
C	-2.625995	-1.034151	-0.528919
C	-6.145588	0.017950	0.273955
C	-4.673557	0.221112	0.164357
C	-6.796080	0.198647	1.486373
C	-6.932734	-0.309187	-0.820475
C	-8.158101	0.040409	1.626181
C	-8.299508	-0.463908	-0.734341
C	-8.901899	-0.290547	0.502670
H	5.910746	-0.529562	-1.194122
H	2.020689	2.290926	0.394656
H	-0.193726	-1.599410	-1.680036
H	-2.364019	0.891637	0.006416
H	-4.517037	-1.731145	-0.409765
H	-8.626662	0.171604	2.592109
H	-8.878440	-0.712789	-1.613272
H	-9.972179	-0.415310	0.593283

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	C21	1.720579
Cl2	C23	1.729201
F3	C16	1.370259
F4	C17	1.348445
F5	C17	1.344981
F6	C20	1.332994
F7	C20	1.331453
F8	C20	1.331221
F9	C28	1.333675
F10	C29	1.335612
O11	C18	1.375448
O11	C17	1.358129
O12	C25	1.212101
O13	C27	1.214277
N14	C19	1.388874
N14	H36	1.017414
N14	C25	1.354131
N15	C25	1.398972
N15	H37	1.013213
N15	C27	1.362826
C16	C17	1.531101
C16	H33	1.094345
C16	C20	1.529271
C18	C22	1.381307
C18	C21	1.386319
C19	C23	1.400992
C19	C24	1.394020
C21	C24	1.382199
C22	C23	1.382185
C22	H34	1.081636
C24	H35	1.077272
C26	C27	1.490021
C26	C28	1.387713
C26	C29	1.387225
C28	C30	1.378291
C29	C31	1.378198
C30	H38	1.081563
C30	C32	1.387460
C31	H39	1.081491
C31	C32	1.386768
C32	H40	1.081331

Solvation input


CPCM Dielectric	-0.03134916Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2707.28284187	Eh
Nuclear Repulsion	3620.01715633	Eh
Electronic Energy	-6327.29999820	Eh
One Electron Energy	-10939.02986769	Eh
Two Electron Energy	4611.72986949	Eh
Potential Energy	-5406.94291399	Eh
Kinetic Energy	2699.66007212	Eh
Virial Ratio	2.00282360
Dispersion correction	-0.020331182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.59297	46.13868	-3.45429
y	-2.19850	1.69387	-0.50464
z	-3.96297	3.54001	-0.42297
μ [Debye]			8.93819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.28284187	Eh
Final Single Point Energy	-2707.30317305
CPCM Dielectric	-0.03134916	Eh
Nuclear Repulsion	3620.01715633	Eh
Dispersion correction	-0.020331182	Eh

Report data

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