Lufenuron_CONF88_water

Title:	Lufenuron_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343541
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_CONF88_water
Cl	2.447347	-2.430693	-1.279248
Cl	-0.469418	2.315668	1.443344
F	6.619820	0.710814	-1.545008
F	3.954316	0.379304	-1.912546
F	4.462516	1.769023	-0.363296
F	6.079577	-0.966434	1.488892
F	6.660947	1.090588	1.213071
F	7.894170	-0.489050	0.437946
F	-6.172238	-1.806161	-1.874853
F	-6.224020	1.580312	1.344650
O	3.726107	-0.257777	0.211606
O	-2.174348	-0.364609	2.141129
O	-4.120015	0.143652	-1.455447
N	-1.815079	0.076316	-0.053971
N	-3.975592	-0.190237	0.793036
C	5.896688	-0.095292	-0.703405
C	4.470240	0.457306	-0.671489
C	2.356297	-0.141430	0.140698
C	-0.415397	0.005852	0.042678
C	6.632221	-0.109003	0.635552
C	1.632221	-1.117032	-0.531358
C	1.706003	0.904796	0.766893
C	0.323988	0.979490	0.708779
C	0.252378	-1.046449	-0.567115
C	-2.595621	-0.165379	1.018358
C	-6.137663	-0.114141	-0.262433
C	-4.654524	-0.032841	-0.377524
C	-6.853626	-0.990542	-1.069560
C	-6.879832	0.710639	0.572194
C	-8.229121	-1.066623	-1.047636
C	-8.257452	0.683223	0.616628
C	-8.924054	-0.216700	-0.199926
H	5.867962	-1.114086	-1.101269
H	2.272595	1.652445	1.304648
H	-0.319650	-1.809845	-1.076832
H	-2.240979	0.095869	-0.974274
H	-4.512119	-0.392547	1.627555
H	-8.745721	-1.774687	-1.680593
H	-8.795353	1.354067	1.272038
H	-10.004016	-0.256799	-0.176204

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	1.717404
Cl2	C23	1.718851
F3	C16	1.371504
F4	C17	1.346285
F5	C17	1.347458
F6	C20	1.329960
F7	C20	1.331680
F8	C20	1.332666
F9	C28	1.333424
F10	C29	1.335331
O11	C18	1.376570
O11	C17	1.358284
O12	C25	1.215639
O13	C27	1.216046
N14	C19	1.404783
N14	H36	1.014264
N14	C25	1.348166
N15	C25	1.398466
N15	H37	1.012528
N15	C27	1.362326
C16	C20	1.527744
C16	C17	1.530077
C16	H33	1.094103
C18	C21	1.388432
C18	C22	1.381880
C19	C23	1.392247
C19	C24	1.387483
C21	C24	1.382110
C22	H34	1.081289
C22	C23	1.385252
C24	H35	1.081573
C26	C29	1.388409
C26	C27	1.489818
C26	C28	1.390013
C28	C30	1.377772
C29	C31	1.378609
C30	C32	1.387052
C30	H38	1.081140
C31	H39	1.081171
C31	C32	1.385994
C32	H40	1.080967

Solvation input


CPCM Dielectric	-0.04385499Eh
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	-2707.26872869	Eh
Nuclear Repulsion	3634.40756425	Eh
Electronic Energy	-6341.67629293	Eh
One Electron Energy	-10968.01586741	Eh
Two Electron Energy	4626.33957448	Eh
Potential Energy	-5406.93538930	Eh
Kinetic Energy	2699.66666061	Eh
Virial Ratio	2.00281593
Dispersion correction	-0.020699140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.09564	45.77327	-3.32238
y	-4.00609	2.98389	-1.02219
z	0.14201	-0.60856	-0.46655
μ [Debye]			8.91469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.26872869	Eh
Final Single Point Energy	-2707.28942783
CPCM Dielectric	-0.04385499	Eh
Nuclear Repulsion	3634.40756425	Eh
Dispersion correction	-0.020699140	Eh

Report data

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