Cyfluthrin_CONF28_water

Title:	Cyfluthrin_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455251
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF28_water
Cl	-4.708159	3.120846	1.207951
Cl	-5.591848	3.810698	-1.449416
F	5.031334	-3.586598	-0.195604
O	1.237785	1.371951	-0.781682
O	0.153268	1.615853	1.169978
O	2.405695	-3.502567	0.037272
N	3.827256	3.356178	-1.294668
C	-2.001300	0.136838	-0.679570
C	-2.440399	1.512664	-0.261307
C	-1.070752	1.321318	-0.869835
C	-2.549477	-0.484894	-1.939804
C	-1.735717	-0.873513	0.408661
C	-3.449221	2.263042	-1.018952
C	0.125249	1.467493	-0.024196
C	-4.441243	2.964907	-0.485906
C	2.503852	1.419074	-0.142738
C	3.201998	0.076903	-0.226731
C	3.252946	2.491648	-0.799929
C	2.445406	-1.080795	-0.075644
C	4.579053	-0.008242	-0.372190
C	3.066712	-2.318913	-0.060057
C	5.204561	-1.247400	-0.366611
C	4.447065	-2.384027	-0.205549
C	1.249108	-3.590693	0.779304
C	0.207596	-4.323663	0.232119
C	1.143287	-3.029692	2.045060
C	-0.956127	-4.501831	0.967204
C	-0.031865	-3.204235	2.761575
C	-1.083842	-3.938306	2.229044
H	-2.445545	1.673131	0.810620
H	-0.936977	1.633777	-1.899543
H	-1.881667	-1.275293	-2.286102
H	-3.524486	-0.935679	-1.747657
H	-2.662569	0.227307	-2.755775
H	-1.432074	-0.423289	1.351532
H	-2.643991	-1.446949	0.599798
H	-0.960834	-1.577335	0.098543
H	-3.388496	2.246295	-2.100615
H	2.396644	1.706219	0.908585
H	1.369046	-1.038320	0.031691
H	5.187738	0.878975	-0.487191
H	6.277713	-1.324442	-0.480562
H	0.309897	-4.756016	-0.755036
H	1.962421	-2.466711	2.474568
H	-1.768880	-5.076611	0.543212
H	-0.119419	-2.766138	3.747121
H	-1.995621	-4.071061	2.795714

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	C15	1.721834
Cl2	C15	1.722674
F3	C23	1.337029
O4	C14	1.349315
O4	C16	1.418942
O5	C14	1.203681
O6	C21	1.359211
O6	C24	1.376979
N7	C18	1.149787
C8	C10	1.518260
C8	C9	1.503545
C8	C11	1.508389
C8	C12	1.508506
C9	C10	1.510911
C9	H30	1.083884
C9	C13	1.467929
C10	H31	1.084355
C10	C14	1.472036
C11	H32	1.091157
C11	H33	1.091224
C11	H34	1.088958
C12	H35	1.088075
C12	H37	1.091779
C12	H36	1.091020
C13	H38	1.083496
C13	C15	1.326974
C16	C17	1.515218
C16	H39	1.095092
C16	C18	1.464055
C17	C19	1.391231
C17	C20	1.387331
C19	H40	1.082532
C19	C21	1.385352
C20	H41	1.082071
C20	C22	1.388094
C21	C23	1.389526
C22	H42	1.081931
C22	C23	1.375377
C24	C26	1.388545
C24	C25	1.386147
C25	H43	1.082529
C25	C27	1.387928
C26	C28	1.387386
C26	H44	1.082777
C27	H45	1.081993
C27	C29	1.387844
C28	C29	1.388922
C28	H46	1.082079
C29	H47	1.081702

Solvation input


CPCM Dielectric	-0.03673954Eh
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	-2149.92437823	Eh
Nuclear Repulsion	2964.00517143	Eh
Electronic Energy	-5113.92954966	Eh
One Electron Energy	-8840.31185818	Eh
Two Electron Energy	3726.38230852	Eh
Potential Energy	-4293.35363585	Eh
Kinetic Energy	2143.42925762	Eh
Virial Ratio	2.00303025
Dispersion correction	-0.027019326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.02679	-4.86743	-0.84064
y	-23.27036	21.67048	-1.59988
z	1.30087	-1.37219	-0.07132
μ [Debye]			4.59734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92437823	Eh
Final Single Point Energy	-2149.95139756
CPCM Dielectric	-0.03673954	Eh
Nuclear Repulsion	2964.00517143	Eh
Dispersion correction	-0.027019326	Eh

Report data

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