Lufenuron_CONF14_water

Title:	Lufenuron_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343554
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_CONF14_water
Cl	2.679835	-2.768066	0.486263
Cl	-0.611100	2.284698	-0.928320
F	6.193286	-1.152476	0.826129
F	4.131763	1.687623	1.058287
F	3.995810	-0.226787	2.022539
F	6.182317	-0.003717	-1.584791
F	7.865867	0.682194	-0.448480
F	6.176342	1.983595	-0.745665
F	-5.977299	-1.043221	2.016094
F	-6.241105	1.437081	-1.936163
O	3.780219	-0.130072	-0.192504
O	-2.293438	-2.539929	-0.065718
O	-3.960961	1.220965	-0.239697
N	-1.782122	-0.314349	-0.225252
N	-3.982285	-1.051665	-0.124399
C	5.926449	0.191074	0.771173
C	4.413882	0.378424	0.894731
C	2.403664	-0.174909	-0.172147
C	-0.393879	-0.328384	-0.214414
C	6.535618	0.720426	-0.526567
C	1.756942	-1.364750	0.119390
C	1.658637	0.941473	-0.499124
C	0.280680	0.861593	-0.518030
C	0.375995	-1.447495	0.097062
C	-2.618985	-1.372437	-0.135404
C	-6.054906	0.170119	0.018958
C	-4.573731	0.175917	-0.119007
C	-6.711597	-0.420251	1.090858
C	-6.844226	0.850856	-0.900993
C	-8.079704	-0.363781	1.249054
C	-8.215997	0.921510	-0.793032
C	-8.824748	0.308314	0.292553
H	6.405083	0.696587	1.615571
H	2.151108	1.866754	-0.764700
H	-0.093720	-2.386262	0.338474
H	-2.239126	0.591105	-0.315092
H	-4.579596	-1.869050	-0.079850
H	-8.549094	-0.828465	2.105183
H	-8.795611	1.445860	-1.540165
H	-9.899493	0.359449	0.397138

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	1.719193
Cl2	C23	1.728825
F3	C16	1.370893
F4	C17	1.349201
F5	C17	1.346483
F6	C20	1.330054
F7	C20	1.333087
F8	C20	1.331420
F9	C28	1.335420
F10	C29	1.333788
O11	C18	1.377435
O11	C17	1.357268
O12	C25	1.214032
O13	C27	1.217448
N14	C19	1.388356
N14	C25	1.352022
N14	H36	1.018219
N15	C27	1.362643
N15	C25	1.400572
N15	H37	1.013352
C16	H33	1.094368
C16	C17	1.529126
C16	C20	1.528211
C18	C21	1.385267
C18	C22	1.381408
C19	C24	1.393604
C19	C23	1.401163
C21	C24	1.383604
C22	H34	1.081297
C22	C23	1.380400
C24	H35	1.077124
C26	C27	1.487598
C26	C28	1.388794
C26	C29	1.390230
C28	C30	1.378380
C29	C31	1.377826
C30	H38	1.081302
C30	C32	1.386253
C31	C32	1.387473
C31	H39	1.081251
C32	H40	1.081032

Solvation input


CPCM Dielectric	-0.03841859Eh
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	-2707.27096269	Eh
Nuclear Repulsion	3648.66677899	Eh
Electronic Energy	-6355.93774169	Eh
One Electron Energy	-10996.82226383	Eh
Two Electron Energy	4640.88452215	Eh
Potential Energy	-5406.92453184	Eh
Kinetic Energy	2699.65356915	Eh
Virial Ratio	2.00282162
Dispersion correction	-0.020528362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.53223	44.28711	-3.24512
y	-2.58930	3.25299	0.66369
z	1.13290	-0.51284	0.62006
μ [Debye]			8.56543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.27096269	Eh
Final Single Point Energy	-2707.29149105
CPCM Dielectric	-0.03841859	Eh
Nuclear Repulsion	3648.66677899	Eh
Dispersion correction	-0.020528362	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License