Lufenuron_CONF15_gas

Title:	Lufenuron_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343586
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_CONF15_gas
Cl	2.672636	-1.493221	-2.299123
Cl	-0.656361	1.125153	2.220336
F	6.657088	1.502340	-0.763154
F	4.017738	1.393049	-1.340388
F	4.407365	1.779467	0.735416
F	6.586130	0.403817	1.837733
F	7.900855	-0.518520	0.408317
F	6.063663	-1.493937	0.958451
F	-6.266150	2.351118	0.152017
F	-6.121939	-2.318074	0.108142
O	3.746321	-0.261332	0.127917
O	-2.294135	-1.200040	-2.144572
O	-4.074842	0.601332	1.125495
N	-1.811290	-0.152454	-0.162369
N	-4.005524	-0.482601	-0.875657
C	5.929711	0.387466	-0.455780
C	4.481311	0.826539	-0.212893
C	2.378625	-0.188082	0.031034
C	-0.421309	-0.187579	-0.146836
C	6.621642	-0.310720	0.718186
C	1.738397	-0.761640	-1.056091
C	1.622838	0.388902	1.032584
C	0.244073	0.390655	0.942822
C	0.357508	-0.771186	-1.146210
C	-2.628307	-0.648334	-1.125062
C	-6.135640	0.018412	0.122835
C	-4.642423	0.080020	0.194483
C	-6.895524	1.181441	0.153997
C	-6.826965	-1.185058	0.115837
C	-8.275387	1.160582	0.157150
C	-8.204964	-1.252627	0.129492
C	-8.920726	-0.066197	0.148190
H	5.932204	-0.297900	-1.310173
H	2.105347	0.823031	1.896519
H	-0.110960	-1.228207	-2.001990
H	-2.272927	0.295645	0.625915
H	-4.570590	-0.863201	-1.620092
H	-8.828581	2.089079	0.168474
H	-8.700804	-2.213013	0.131997
H	-10.001313	-0.097885	0.156760

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	1.718471
Cl2	C23	1.726937
F3	C16	1.366199
F4	C17	1.344276
F5	C17	1.346414
F6	C20	1.328612
F7	C20	1.332511
F8	C20	1.330064
F9	C28	1.328254
F10	C29	1.334483
O11	C18	1.373078
O11	C17	1.356402
O12	C25	1.206421
O13	C27	1.208593
N14	C19	1.390511
N14	C25	1.356537
N14	H36	1.017494
N15	C25	1.409396
N15	H37	1.009128
N15	C27	1.366522
C16	C17	1.532854
C16	C20	1.531153
C16	H33	1.095317
C18	C22	1.381024
C18	C21	1.385894
C19	C23	1.401586
C19	C24	1.394956
C21	C24	1.383859
C22	H34	1.080586
C22	C23	1.381685
C24	H35	1.077353
C26	C28	1.389615
C26	C27	1.496204
C26	C29	1.387919
C28	C30	1.380024
C29	C31	1.379722
C30	C32	1.386192
C30	H38	1.080860
C31	C32	1.385742
C31	H39	1.080835
C32	H40	1.081085

Total SCF energy

	Value	Units
Total Energy	-2707.26090323	Eh
Nuclear Repulsion	3628.10010863	Eh
Electronic Energy	-6335.36101186	Eh
One Electron Energy	-10954.98160818	Eh
Two Electron Energy	4619.62059632	Eh
Potential Energy	-5406.94892019	Eh
Kinetic Energy	2699.68801697	Eh
Virial Ratio	2.00280510
Dispersion correction	-0.020493392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.08826	46.11549	-2.97277
y	-3.74229	3.37268	-0.36961
z	-3.68003	3.47907	-0.20096
μ [Debye]			7.63147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.26090323	Eh
Final Single Point Energy	-2707.28139662
Nuclear Repulsion	3628.10010863	Eh
Dispersion correction	-0.020493392	Eh

Report data

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