Cyfluthrin_CONF58_water

Title:	Cyfluthrin_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455302
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_CONF58_water
Cl	-3.344148	5.143656	1.455322
Cl	-5.033759	5.433202	-0.863812
F	2.735548	-3.096387	2.563646
O	0.838181	1.239516	-1.532883
O	0.623103	2.160793	0.492879
O	0.852367	-3.343924	0.592289
N	3.272090	0.265054	-3.527217
C	-2.319122	1.054477	-0.094550
C	-2.280447	2.554520	0.008446
C	-1.304396	1.843696	-0.900881
C	-3.411103	0.377969	-0.884848
C	-1.880830	0.255043	1.107882
C	-3.314714	3.398117	-0.602415
C	0.121533	1.796555	-0.540159
C	-3.820447	4.502834	-0.069622
C	2.203938	0.969079	-1.248031
C	2.366705	-0.136560	-0.231875
C	2.787512	0.578851	-2.532538
C	1.580193	-1.279686	-0.323918
C	3.288036	-0.003304	0.794067
C	1.698705	-2.274268	0.627455
C	3.430948	-1.010726	1.737805
C	2.630310	-2.127305	1.649972
C	1.370543	-4.608643	0.438628
C	2.606976	-4.851881	-0.142037
C	0.564344	-5.655011	0.865860
C	3.038352	-6.165236	-0.279830
C	1.007400	-6.959689	0.714932
C	2.247368	-7.222244	0.146211
H	-1.853342	2.930498	0.931143
H	-1.501598	1.882821	-1.966312
H	-3.103012	-0.633325	-1.154202
H	-4.320519	0.299431	-0.286729
H	-3.658645	0.899977	-1.808011
H	-1.168531	0.779936	1.741101
H	-2.750584	0.020238	1.723403
H	-1.430256	-0.690916	0.800107
H	-3.698965	3.106717	-1.572545
H	2.728145	1.869669	-0.910692
H	0.856528	-1.403037	-1.120855
H	3.893561	0.890173	0.870336
H	4.141543	-0.917507	2.548338
H	3.233209	-4.041651	-0.494003
H	-0.399513	-5.447068	1.312872
H	4.003422	-6.356300	-0.730405
H	0.379424	-7.774267	1.050927
H	2.592442	-8.241259	0.034946

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	1.721327
Cl2	C15	1.722919
F3	C23	1.336037
O4	C16	1.421115
O4	C14	1.345131
O5	C14	1.204744
O6	C24	1.375366
O6	C21	1.364437
N7	C18	1.150074
C8	C9	1.504072
C8	C10	1.517467
C8	C11	1.508196
C8	C12	1.508986
C9	H30	1.084042
C9	C13	1.467827
C9	C10	1.511563
C10	C14	1.471603
C10	H31	1.084234
C11	H32	1.090957
C11	H34	1.089036
C11	H33	1.091307
C12	H35	1.088048
C12	H36	1.091087
C12	H37	1.092053
C13	H38	1.083381
C13	C15	1.326663
C16	H39	1.095287
C16	C18	1.463829
C16	C17	1.510465
C17	C19	1.390615
C17	C20	1.385339
C19	H40	1.083520
C19	C21	1.381430
C20	C22	1.387791
C20	H41	1.082025
C21	C23	1.391052
C22	C23	1.376766
C22	H42	1.081942
C24	C25	1.387481
C24	C26	1.388298
C25	C27	1.389235
C25	H43	1.082830
C26	H44	1.082627
C26	C28	1.386096
C27	C29	1.387239
C27	H45	1.082074
C28	C29	1.389208
C28	H46	1.082028
C29	H47	1.081595

Solvation input


CPCM Dielectric	-0.03894116Eh
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	-2149.92513407	Eh
Nuclear Repulsion	2897.66214733	Eh
Electronic Energy	-5047.58728140	Eh
One Electron Energy	-8708.51552202	Eh
Two Electron Energy	3660.92824062	Eh
Potential Energy	-4293.37858451	Eh
Kinetic Energy	2143.45345044	Eh
Virial Ratio	2.00301928
Dispersion correction	-0.024808163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.22566	-7.51079	-0.28512
y	-32.67622	31.96539	-0.71083
z	-2.80659	3.08470	0.27811
μ [Debye]			2.07108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92513407	Eh
Final Single Point Energy	-2149.94994223
CPCM Dielectric	-0.03894116	Eh
Nuclear Repulsion	2897.66214733	Eh
Dispersion correction	-0.024808163	Eh

Report data

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