Lufenuron_CONF23_water

Title:	Lufenuron_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343549
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_CONF23_water
Cl	2.600235	-2.032191	-1.978830
Cl	-0.786834	2.417679	0.686489
F	6.073439	1.609201	-0.504419
F	4.162659	0.854962	1.314781
F	4.204204	-1.167562	0.590604
F	6.856464	0.554580	1.929342
F	8.157233	0.103487	0.283039
F	6.866005	-1.425798	1.074719
F	-6.005905	0.485208	2.513925
F	-6.416290	-0.424595	-2.052233
O	3.638424	0.471950	-0.816788
O	-2.339180	-2.164202	-1.237710
O	-4.098548	1.154765	0.467383
N	-1.885027	-0.085284	-0.388583
N	-4.045256	-0.936364	-0.433344
C	5.883772	0.279082	-0.230942
C	4.431876	0.107034	0.225046
C	2.275857	0.306592	-0.683510
C	-0.505661	-0.001139	-0.522289
C	6.945921	-0.127986	0.789724
C	1.659626	-0.823348	-1.196668
C	1.506371	1.298692	-0.108209
C	0.136281	1.145723	-0.034708
C	0.286753	-0.979833	-1.120082
C	-2.687865	-1.120039	-0.725935
C	-6.152437	0.018042	0.227732
C	-4.675283	0.147793	0.099473
C	-6.773245	0.235984	1.451931
C	-6.981072	-0.243624	-0.855380
C	-8.140563	0.179132	1.611831
C	-8.354117	-0.297007	-0.747571
C	-8.924411	-0.086745	0.498611
H	6.034343	-0.312007	-1.139272
H	1.973310	2.201685	0.260900
H	-0.159600	-1.870901	-1.528338
H	-2.359363	0.705036	0.044569
H	-4.610716	-1.743989	-0.665066
H	-8.581299	0.340033	2.586120
H	-8.962434	-0.493926	-1.619543
H	-9.999427	-0.128285	0.604344

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	1.719833
Cl2	C23	1.729202
F3	C16	1.371124
F4	C17	1.348850
F5	C17	1.345386
F6	C20	1.331401
F7	C20	1.333261
F8	C20	1.331137
F9	C28	1.333700
F10	C29	1.335734
O11	C17	1.359466
O11	C18	1.379020
O12	C25	1.213990
O13	C27	1.217363
N14	C19	1.388383
N14	H36	1.018440
N14	C25	1.352432
N15	C25	1.400663
N15	H37	1.012768
N15	C27	1.362433
C16	C17	1.531512
C16	C20	1.528275
C16	H33	1.094130
C18	C22	1.381066
C18	C21	1.385582
C19	C24	1.393958
C19	C23	1.401826
C21	C24	1.383883
C22	H34	1.081513
C22	C23	1.380561
C24	H35	1.076989
C26	C27	1.488378
C26	C28	1.389807
C26	C29	1.388610
C28	C30	1.377809
C29	C31	1.378305
C30	H38	1.081377
C30	C32	1.387216
C31	H39	1.081278
C31	C32	1.386512
C32	H40	1.081002

Solvation input


CPCM Dielectric	-0.03669779Eh
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	-2707.27038763	Eh
Nuclear Repulsion	3616.26931171	Eh
Electronic Energy	-6323.53969934	Eh
One Electron Energy	-10931.63358070	Eh
Two Electron Energy	4608.09388137	Eh
Potential Energy	-5406.90572959	Eh
Kinetic Energy	2699.63534197	Eh
Virial Ratio	2.00282818
Dispersion correction	-0.020198284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.65478	46.16246	-3.49232
y	-2.29352	1.88786	-0.40565
z	-4.44210	4.09183	-0.35027
μ [Debye]			8.98070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.27038763	Eh
Final Single Point Energy	-2707.29058591
CPCM Dielectric	-0.03669779	Eh
Nuclear Repulsion	3616.26931171	Eh
Dispersion correction	-0.020198284	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License