Lufenuron_CONF19_gas

Title:	Lufenuron_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343583
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_CONF19_gas
Cl	2.590821	-2.540507	-0.953767
Cl	-0.743239	1.923342	1.754750
F	5.887492	-1.440505	-0.413487
F	4.079528	0.452087	-1.197459
F	4.449659	1.619383	0.574878
F	7.160442	1.753499	0.271282
F	6.764609	0.947044	-1.689833
F	8.142432	-0.048875	-0.376139
F	-6.392618	0.795646	2.187406
F	-6.115980	-0.425928	-2.312290
O	3.638527	-0.438904	0.794778
O	-2.366638	-2.332482	-0.661979
O	-4.132164	1.250183	0.404656
N	-1.876075	-0.224995	0.089472
N	-4.072228	-0.922778	-0.271754
C	5.882477	-0.221436	0.199166
C	4.468934	0.360993	0.079680
C	2.286281	-0.348688	0.569657
C	-0.493480	-0.304493	0.222757
C	6.995993	0.627856	-0.422170
C	1.657829	-1.308891	-0.208553
C	1.532227	0.645580	1.162688
C	0.161379	0.667437	0.988690
C	0.284649	-1.293758	-0.377096
C	-2.698188	-1.229228	-0.305681
C	-6.193826	0.186350	-0.057997
C	-4.702974	0.246370	0.046504
C	-6.987584	0.513846	1.035015
C	-6.851466	-0.118865	-1.241472
C	-8.365875	0.522643	0.971090
C	-8.226477	-0.108890	-1.354326
C	-8.976045	0.212899	-0.234107
H	6.112161	-0.348134	1.262469
H	2.005820	1.393215	1.782737
H	-0.177057	-2.057990	-0.979719
H	-2.328412	0.634716	0.389904
H	-4.637625	-1.712122	-0.545996
H	-8.944513	0.768935	1.850146
H	-8.694272	-0.344946	-2.299542
H	-10.054926	0.221528	-0.301037

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	1.715429
Cl2	C23	1.726986
F3	C16	1.364367
F4	C17	1.338290
F5	C17	1.352456
F6	C20	1.332288
F7	C20	1.327550
F8	C20	1.332068
F9	C28	1.327178
F10	C29	1.334870
O11	C18	1.373822
O11	C17	1.356752
O12	C25	1.205837
O13	C27	1.209023
N14	C19	1.391278
N14	C25	1.356650
N14	H36	1.016844
N15	H37	1.008933
N15	C25	1.408208
N15	C27	1.366029
C16	H33	1.095181
C16	C17	1.533494
C16	C20	1.532081
C18	C21	1.386561
C18	C22	1.381612
C19	C24	1.394257
C19	C23	1.400051
C21	C24	1.383568
C22	H34	1.080606
C22	C23	1.382019
C24	H35	1.077208
C26	C29	1.387898
C26	C27	1.495715
C26	C28	1.389957
C28	C30	1.379801
C29	C31	1.379671
C30	C32	1.385911
C30	H38	1.080843
C31	C32	1.385746
C31	H39	1.080735
C32	H40	1.080989

Total SCF energy

	Value	Units
Total Energy	-2707.25929895	Eh
Nuclear Repulsion	3617.79728999	Eh
Electronic Energy	-6325.05658894	Eh
One Electron Energy	-10934.62262874	Eh
Two Electron Energy	4609.56603981	Eh
Potential Energy	-5406.96594206	Eh
Kinetic Energy	2699.70664311	Eh
Virial Ratio	2.00279758
Dispersion correction	-0.020314712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.82645	47.06333	-2.76312
y	-3.96862	4.01283	0.04421
z	2.71976	-2.18877	0.53099
μ [Debye]			7.15269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.25929895	Eh
Final Single Point Energy	-2707.27961366
Nuclear Repulsion	3617.79728999	Eh
Dispersion correction	-0.020314712	Eh

Report data

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