Lufenuron_CONF10_water

Title:	Lufenuron_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343557
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_water
Cl	2.647516	-2.823276	0.620638
Cl	-0.597835	2.393067	-0.175715
F	6.683348	0.102898	-1.625000
F	4.151049	-1.071117	-1.665119
F	4.236877	1.061867	-1.520839
F	6.045454	2.036470	0.405517
F	7.782119	0.792016	0.637792
F	6.015961	0.396224	1.801670
F	-6.086522	-1.504639	-1.732842
F	-6.185696	1.803592	1.561719
O	3.767886	-0.120386	0.317255
O	-2.314953	-2.426106	0.734275
O	-3.988599	1.208739	-0.256619
N	-1.793522	-0.277010	0.144887
N	-3.998698	-0.993766	0.317907
C	5.975294	-0.180282	-0.485143
C	4.488420	-0.068607	-0.831494
C	2.395313	-0.173157	0.225464
C	-0.405240	-0.296008	0.184855
C	6.451131	0.782137	0.604674
C	1.739156	-1.383693	0.376457
C	1.657721	0.982042	0.055510
C	0.279079	0.917907	0.034672
C	0.357343	-1.449698	0.360984
C	-2.636371	-1.299129	0.417022
C	-6.084550	0.139208	-0.072593
C	-4.596756	0.180777	-0.023001
C	-6.785277	-0.685849	-0.941464
C	-6.834522	1.005077	0.712939
C	-8.160645	-0.670121	-1.033820
C	-8.210502	1.049185	0.664623
C	-8.865026	0.203397	-0.219041
H	6.191356	-1.203482	-0.163102
H	2.156462	1.937345	-0.032448
H	-0.118196	-2.408870	0.477555
H	-2.243351	0.609552	-0.074944
H	-4.597532	-1.777517	0.549706
H	-8.668442	-1.322374	-1.730931
H	-8.757465	1.729296	1.303097
H	-9.944221	0.228601	-0.275638

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	1.719634
Cl2	C23	1.728970
F3	C16	1.371425
F4	C17	1.346765
F5	C17	1.347754
F6	C20	1.333262
F7	C20	1.331437
F8	C20	1.330827
F9	C28	1.336022
F10	C29	1.333802
O11	C17	1.357009
O11	C18	1.376651
O12	C25	1.214099
O13	C27	1.217020
N14	C19	1.388987
N14	C25	1.352471
N14	H36	1.018167
N15	C27	1.361412
N15	C25	1.399645
N15	H37	1.013212
C16	C17	1.530759
C16	H33	1.094226
C16	C20	1.529828
C18	C21	1.385185
C18	C22	1.381091
C19	C24	1.394114
C19	C23	1.401584
C21	C24	1.383475
C22	H34	1.081241
C22	C23	1.380290
C24	H35	1.076911
C26	C27	1.489201
C26	C28	1.388047
C26	C29	1.388974
C28	C30	1.378555
C29	C31	1.377534
C30	H38	1.081321
C30	C32	1.386741
C31	H39	1.081373
C31	C32	1.387307
C32	H40	1.080972

Solvation input


CPCM Dielectric	-0.03676762Eh
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	-2707.27066998	Eh
Nuclear Repulsion	3638.38254756	Eh
Electronic Energy	-6345.65321754	Eh
One Electron Energy	-10975.83082067	Eh
Two Electron Energy	4630.17760312	Eh
Potential Energy	-5406.91935420	Eh
Kinetic Energy	2699.64868422	Eh
Virial Ratio	2.00282333
Dispersion correction	-0.020482251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.15591	44.72429	-3.43163
y	-4.86857	4.34240	-0.52617
z	1.42140	-1.16857	0.25284
μ [Debye]			8.84781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.27066998	Eh
Final Single Point Energy	-2707.29115223
CPCM Dielectric	-0.03676762	Eh
Nuclear Repulsion	3638.38254756	Eh
Dispersion correction	-0.020482251	Eh

Report data

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