Lufenuron_CONF10_gas

Title:	Lufenuron_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343590
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_CONF10_gas
Cl	2.643844	-2.692490	0.713750
Cl	-0.614497	2.500367	-0.177352
F	6.633218	-0.279058	-1.664888
F	4.001788	-0.955250	-1.673543
F	4.338497	1.153128	-1.483400
F	6.454974	1.915810	0.139160
F	7.888527	0.369066	0.563488
F	6.073583	0.492635	1.711505
F	-5.982771	-1.374885	-1.848966
F	-6.326267	1.594994	1.727466
O	3.756873	-0.006110	0.330266
O	-2.289693	-2.340016	0.767620
O	-4.048178	1.270248	-0.204183
N	-1.800594	-0.167575	0.218928
N	-3.994401	-0.935879	0.355844
C	5.924908	-0.321365	-0.498325
C	4.461025	-0.015675	-0.828319
C	2.387371	-0.053963	0.260637
C	-0.411423	-0.175919	0.249001
C	6.586499	0.641850	0.493084
C	1.732867	-1.260340	0.449891
C	1.647500	1.095915	0.067391
C	0.267560	1.035471	0.062870
C	0.352050	-1.325294	0.450233
C	-2.619876	-1.219277	0.467965
C	-6.108623	0.120155	-0.062652
C	-4.619806	0.227825	0.013416
C	-6.742266	-0.649500	-1.025968
C	-6.914166	0.870647	0.781702
C	-8.114827	-0.682333	-1.163459
C	-8.290523	0.861196	0.687530
C	-8.880054	0.082904	-0.297173
H	5.973352	-1.331131	-0.077345
H	2.145017	2.046770	-0.060045
H	-0.129266	-2.276431	0.603631
H	-2.258640	0.715746	0.005380
H	-4.565849	-1.744692	0.549440
H	-8.569018	-1.287395	-1.935288
H	-8.883933	1.453039	1.370005
H	-9.957099	0.070663	-0.389106

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	1.717718
Cl2	C23	1.726746
F3	C16	1.365416
F4	C17	1.344657
F5	C17	1.345453
F6	C20	1.328734
F7	C20	1.332158
F8	C20	1.330375
F9	C28	1.334294
F10	C29	1.328448
O11	C17	1.355817
O11	C18	1.372106
O12	C25	1.206180
O13	C27	1.208616
N14	C19	1.389522
N14	C25	1.356215
N14	H36	1.017676
N15	C25	1.407908
N15	H37	1.009064
N15	C27	1.364769
C16	C17	1.531436
C16	H33	1.095079
C16	C20	1.532442
C18	C21	1.385474
C18	C22	1.380932
C19	C24	1.394435
C19	C23	1.401117
C21	C24	1.382344
C22	H34	1.080689
C22	C23	1.381271
C24	H35	1.076967
C26	C27	1.494642
C26	C29	1.387469
C26	C28	1.386308
C28	C30	1.379821
C29	C31	1.379607
C30	C32	1.386222
C30	H38	1.080791
C31	C32	1.386696
C31	H39	1.080826
C32	H40	1.081031

Total SCF energy

	Value	Units
Total Energy	-2707.26068592	Eh
Nuclear Repulsion	3634.05648903	Eh
Electronic Energy	-6341.31717494	Eh
One Electron Energy	-10966.91378306	Eh
Two Electron Energy	4625.59660812	Eh
Potential Energy	-5406.99764787	Eh
Kinetic Energy	2699.73696195	Eh
Virial Ratio	2.00278684
Dispersion correction	-0.020506293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.75739	45.82519	-2.93221
y	-4.65274	4.33954	-0.31320
z	1.67595	-1.49445	0.18149
μ [Debye]			7.50966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.26068592	Eh
Final Single Point Energy	-2707.28119221
Nuclear Repulsion	3634.05648903	Eh
Dispersion correction	-0.020506293	Eh

Report data

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