Lufenuron_CONF14_octanol

Title:	Lufenuron_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343571
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_CONF14_octanol
Cl	2.656952	-2.777433	0.509968
Cl	-0.585422	2.290719	-0.967555
F	6.207525	-1.160622	0.817793
F	4.139388	1.675067	1.053206
F	4.011881	-0.233831	2.029758
F	6.169260	0.018919	-1.600611
F	7.873780	0.648819	-0.461713
F	6.210619	1.991886	-0.727780
F	-5.978578	-1.022815	2.030503
F	-6.256483	1.432836	-1.935894
O	3.782926	-0.150878	-0.183760
O	-2.295583	-2.511116	-0.127686
O	-3.972654	1.252642	-0.194619
N	-1.780344	-0.283610	-0.202645
N	-3.983232	-1.021837	-0.119001
C	5.934540	0.181071	0.763799
C	4.421102	0.364056	0.894235
C	2.407635	-0.184807	-0.166850
C	-0.392455	-0.310589	-0.206229
C	6.543745	0.716749	-0.532511
C	1.749077	-1.366389	0.134071
C	1.672547	0.934026	-0.509103
C	0.293637	0.867625	-0.529308
C	0.367255	-1.434367	0.115233
C	-2.619953	-1.343585	-0.146159
C	-6.063188	0.181420	0.027918
C	-4.579211	0.203723	-0.101742
C	-6.717074	-0.415360	1.097852
C	-6.856600	0.844929	-0.900469
C	-8.087205	-0.380649	1.246845
C	-8.230627	0.891665	-0.802649
C	-8.836673	0.273540	0.281412
H	6.413264	0.687786	1.608060
H	2.174177	1.850937	-0.786755
H	-0.113228	-2.365028	0.368280
H	-2.230338	0.627269	-0.264552
H	-4.577815	-1.842011	-0.104621
H	-8.554818	-0.849325	2.102156
H	-8.813951	1.401616	-1.557226
H	-9.913243	0.306533	0.377951

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	1.719471
Cl2	C23	1.729162
F3	C16	1.370247
F4	C17	1.350328
F5	C17	1.346976
F6	C20	1.329678
F7	C20	1.333649
F8	C20	1.332320
F9	C28	1.335745
F10	C29	1.333372
O11	C18	1.375813
O11	C17	1.354437
O12	C25	1.211893
O13	C27	1.215224
N14	C19	1.388156
N14	C25	1.353396
N14	H36	1.017854
N15	C27	1.362896
N15	C25	1.400996
N15	H37	1.013124
C16	H33	1.094858
C16	C17	1.530030
C16	C20	1.529216
C18	C21	1.385781
C18	C22	1.381767
C19	C24	1.394050
C19	C23	1.401175
C21	C24	1.383621
C22	H34	1.081411
C22	C23	1.380656
C24	H35	1.077509
C26	C27	1.489798
C26	C28	1.388694
C26	C29	1.389838
C28	C30	1.378645
C29	C31	1.378297
C30	H38	1.081608
C30	C32	1.386263
C31	C32	1.387285
C31	H39	1.081528
C32	H40	1.081393

Solvation input


CPCM Dielectric	-0.03238695Eh
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	-2707.28373608	Eh
Nuclear Repulsion	3645.59428210	Eh
Electronic Energy	-6352.87801819	Eh
One Electron Energy	-10990.60098843	Eh
Two Electron Energy	4637.72297024	Eh
Potential Energy	-5406.93191098	Eh
Kinetic Energy	2699.64817490	Eh
Virial Ratio	2.00282835
Dispersion correction	-0.020517265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.59470	44.43078	-3.16392
y	-2.62180	3.21263	0.59083
z	1.14274	-0.54897	0.59377
μ [Debye]			8.31911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.28373608	Eh
Final Single Point Energy	-2707.30425335
CPCM Dielectric	-0.03238695	Eh
Nuclear Repulsion	3645.5942821	Eh
Dispersion correction	-0.020517265	Eh

Report data

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