Lufenuron_CONF21_gas

Title:	Lufenuron_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343582
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_CONF21_gas
Cl	2.579109	-2.372734	1.595476
Cl	-0.554414	1.978439	-1.509082
F	6.196882	-1.170457	0.765895
F	4.328623	1.788340	0.365412
F	4.223313	0.318170	1.928086
F	7.855188	0.063142	-0.996114
F	6.398340	1.601699	-1.380399
F	5.965433	-0.451836	-1.878815
F	-6.005064	-2.088152	-0.756065
F	-6.323990	2.400870	0.485255
O	3.753784	-0.304587	-0.159590
O	-2.313734	-1.596805	1.832561
O	-4.037677	1.012782	-0.875170
N	-1.795785	-0.068677	0.204547
N	-4.001475	-0.534956	0.795323
C	6.006567	0.137727	0.429035
C	4.526035	0.476672	0.626673
C	2.389048	-0.224727	-0.015631
C	-0.407867	-0.150048	0.174443
C	6.549810	0.336617	-0.988437
C	1.710991	-1.146421	0.767306
C	1.672571	0.731112	-0.710068
C	0.295287	0.767343	-0.617217
C	0.330382	-1.112760	0.861839
C	-2.630008	-0.786662	0.996951
C	-6.110550	0.155975	-0.120081
C	-4.618810	0.267756	-0.121820
C	-6.754917	-1.022829	-0.467394
C	-6.911266	1.259523	0.143401
C	-8.128800	-1.126604	-0.539220
C	-8.289050	1.199407	0.090114
C	-8.887797	-0.002481	-0.254638
H	6.586933	0.776457	1.104377
H	2.186860	1.437997	-1.345414
H	-0.169107	-1.840184	1.479580
H	-2.237814	0.596999	-0.424836
H	-4.580343	-1.090820	1.407031
H	-8.588180	-2.064071	-0.819215
H	-8.876525	2.078723	0.313434
H	-9.966002	-0.063402	-0.304481

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	1.715616
Cl2	C23	1.727475
F3	C16	1.364199
F4	C17	1.351925
F5	C17	1.345526
F6	C20	1.333739
F7	C20	1.333045
F8	C20	1.325114
F9	C28	1.334363
F10	C29	1.328319
O11	C18	1.374629
O11	C17	1.350906
O12	C25	1.206070
O13	C27	1.208435
N14	C19	1.390627
N14	C25	1.356221
N14	H36	1.017171
N15	C25	1.408876
N15	H37	1.009089
N15	C27	1.366236
C16	C17	1.531639
C16	H33	1.095850
C16	C20	1.530979
C18	C21	1.386460
C18	C22	1.381742
C19	C24	1.394396
C19	C23	1.400984
C21	C24	1.384251
C22	C23	1.380886
C22	H34	1.080668
C24	H35	1.077144
C26	C29	1.388664
C26	C27	1.495923
C26	C28	1.387593
C28	C30	1.379668
C29	C31	1.380124
C30	C32	1.385899
C30	H38	1.080866
C31	C32	1.386321
C31	H39	1.080831
C32	H40	1.081074

Total SCF energy

	Value	Units
Total Energy	-2707.25984041	Eh
Nuclear Repulsion	3638.21119591	Eh
Electronic Energy	-6345.47103632	Eh
One Electron Energy	-10975.50754566	Eh
Two Electron Energy	4630.03650934	Eh
Potential Energy	-5406.96526959	Eh
Kinetic Energy	2699.70542918	Eh
Virial Ratio	2.00279824
Dispersion correction	-0.020458304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.81309	45.24365	-2.56943
y	-1.89103	2.21724	0.32622
z	2.61563	-2.51210	0.10353
μ [Debye]			6.58866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.25984041	Eh
Final Single Point Energy	-2707.28029871
Nuclear Repulsion	3638.21119591	Eh
Dispersion correction	-0.020458304	Eh

Report data

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