Lufenuron_CONF66_water

Title:	Lufenuron_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343544
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_CONF66_water
Cl	2.668861	-0.522034	-2.230872
Cl	-0.606298	0.197211	2.987490
F	6.383812	-0.362385	1.279608
F	4.044289	1.709953	-0.356131
F	4.346085	1.403609	1.747718
F	5.785634	-1.276916	-1.218505
F	7.652373	-0.227195	-1.121031
F	5.941274	0.715575	-2.029207
F	-6.304655	0.225573	1.997877
F	-5.903555	0.061347	-2.650407
O	3.774066	-0.340557	0.487419
O	-2.226218	-1.985412	1.234249
O	-3.982279	1.163654	-0.767377
N	-1.766332	-0.013587	0.210771
N	-3.956689	-0.780479	0.422880
C	5.978011	0.530368	0.321489
C	4.490206	0.813558	0.542272
C	2.401309	-0.241910	0.440748
C	-0.371443	-0.126238	0.313850
C	6.329768	-0.078191	-1.034271
C	1.758367	-0.324640	-0.787300
C	1.669050	-0.107614	1.604985
C	0.287145	-0.041327	1.538023
C	0.378376	-0.278496	-0.843558
C	-2.591121	-0.979797	0.657528
C	-6.053801	0.130820	-0.322778
C	-4.569256	0.237572	-0.240958
C	-6.877641	0.151903	0.793052
C	-6.676396	0.084455	-1.563045
C	-8.253005	0.123412	0.701071
C	-8.045937	0.040139	-1.706379
C	-8.827187	0.063400	-0.559934
H	6.529807	1.468836	0.434056
H	2.173062	-0.063589	2.560708
H	-0.130088	-0.351200	-1.795589
H	-2.152433	0.725677	-0.367635
H	-4.538946	-1.532931	0.770211
H	-8.860918	0.152457	1.594804
H	-8.490688	-0.010804	-2.690792
H	-9.903952	0.035947	-0.651919

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	1.718099
Cl2	C23	1.719330
F3	C16	1.371012
F4	C17	1.345174
F5	C17	1.349826
F6	C20	1.329273
F7	C20	1.333797
F8	C20	1.330748
F9	C28	1.336167
F10	C29	1.334231
O11	C18	1.377088
O11	C17	1.359355
O12	C25	1.215328
O13	C27	1.216259
N14	C19	1.403222
N14	C25	1.346637
N14	H36	1.014958
N15	C25	1.399844
N15	H37	1.012841
N15	C27	1.361010
C16	H33	1.094474
C16	C20	1.527142
C16	C17	1.530525
C18	C22	1.381914
C18	C21	1.388640
C19	C24	1.387445
C19	C23	1.392676
C21	C24	1.381908
C22	C23	1.385113
C22	H34	1.081375
C24	H35	1.081751
C26	C29	1.388538
C26	C27	1.490625
C26	C28	1.387167
C28	C30	1.378731
C29	C31	1.377734
C30	H38	1.081277
C30	C32	1.386874
C31	H39	1.081419
C31	C32	1.387526
C32	H40	1.081036

Solvation input


CPCM Dielectric	-0.04426505Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2707.26801233	Eh
Nuclear Repulsion	3667.77819286	Eh
Electronic Energy	-6375.04620519	Eh
One Electron Energy	-11035.24675094	Eh
Two Electron Energy	4660.20054575	Eh
Potential Energy	-5406.93528647	Eh
Kinetic Energy	2699.66727413	Eh
Virial Ratio	2.00281544
Dispersion correction	-0.021159216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.98751	44.19155	-2.79595
y	-1.26230	2.04941	0.78711
z	1.06434	-1.46584	-0.40150
μ [Debye]			7.45319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.26801233	Eh
Final Single Point Energy	-2707.28917155
CPCM Dielectric	-0.04426505	Eh
Nuclear Repulsion	3667.77819286	Eh
Dispersion correction	-0.021159216	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License