Cyfluthrin_CONF368_water

Title:	Cyfluthrin_CONF368_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455273
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_CONF368_water
Cl	-3.311066	1.722235	-2.060754
Cl	-5.939908	2.480045	-1.135616
F	3.400834	-3.254658	2.647012
O	0.440536	1.510772	0.089570
O	0.451014	3.246510	-1.312428
O	0.960200	-3.378979	1.459346
N	1.419401	0.354473	-2.956873
C	-1.530552	4.378896	0.916926
C	-2.252445	4.018315	-0.333822
C	-1.321049	3.004294	0.287955
C	-2.280282	4.371016	2.226278
C	-0.447067	5.424175	0.850356
C	-3.706438	3.746131	-0.354385
C	-0.079226	2.646662	-0.409820
C	-4.248366	2.783576	-1.085249
C	1.677610	1.068615	-0.451075
C	2.146981	-0.105827	0.365945
C	1.511408	0.684360	-1.858809
C	1.341816	-1.234598	0.496782
C	3.383502	-0.054246	0.989392
C	1.769498	-2.295804	1.268933
C	3.823667	-1.122481	1.759241
C	3.009350	-2.222426	1.896616
C	1.377133	-4.601532	0.982559
C	0.862336	-5.721524	1.620325
C	2.234413	-4.728492	-0.101004
C	1.217946	-6.982811	1.168449
C	2.584376	-5.999625	-0.537671
C	2.083153	-7.129450	0.091824
H	-1.872091	4.484660	-1.239367
H	-1.781345	2.186611	0.830340
H	-1.591593	4.220304	3.058469
H	-2.784385	5.326167	2.382103
H	-3.032563	3.583477	2.273089
H	0.324186	5.233328	1.598224
H	0.032132	5.484846	-0.124332
H	-0.876360	6.404521	1.062674
H	-4.365382	4.375211	0.232712
H	2.426656	1.865658	-0.416876
H	0.377864	-1.297307	0.005661
H	4.011012	0.820641	0.883639
H	4.783579	-1.092948	2.257141
H	0.192916	-5.604924	2.462938
H	2.625684	-3.858244	-0.612596
H	0.820326	-7.856004	1.668538
H	3.253417	-6.099760	-1.382068
H	2.361077	-8.115714	-0.254149

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	1.719473
Cl2	C15	1.719297
F3	C23	1.334862
O4	C14	1.345284
O4	C16	1.420617
O5	C14	1.206513
O6	C21	1.365463
O6	C24	1.376879
N7	C18	1.150233
C8	C11	1.508827
C8	C12	1.506977
C8	C9	1.488462
C8	C10	1.526115
C9	C13	1.479393
C9	H30	1.087271
C9	C10	1.510743
C10	H31	1.083817
C10	C14	1.468644
C11	H32	1.090664
C11	H33	1.091199
C11	H34	1.090108
C12	H36	1.087809
C12	H37	1.091077
C12	H35	1.091128
C13	H38	1.083804
C13	C15	1.324523
C16	H39	1.094311
C16	C17	1.505704
C16	C18	1.468669
C17	C19	1.392671
C17	C20	1.385760
C19	C21	1.380321
C19	H40	1.083668
C20	C22	1.388358
C20	H41	1.081841
C21	C23	1.391619
C22	H42	1.081761
C22	C23	1.375450
C24	C25	1.387856
C24	C26	1.387500
C25	C27	1.386180
C25	H43	1.082458
C26	C28	1.388860
C26	H44	1.082659
C27	H45	1.081969
C27	C29	1.388959
C28	C29	1.387081
C28	H46	1.081965
C29	H47	1.081506

Solvation input


CPCM Dielectric	-0.04081792Eh
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	-2149.92453775	Eh
Nuclear Repulsion	2883.63941976	Eh
Electronic Energy	-5033.56395751	Eh
One Electron Energy	-8681.19237353	Eh
Two Electron Energy	3647.62841602	Eh
Potential Energy	-4293.39164147	Eh
Kinetic Energy	2143.46710372	Eh
Virial Ratio	2.00301261
Dispersion correction	-0.023804644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.46392	-14.83847	0.62545
y	6.73408	-5.46902	1.26506
z	14.62968	-11.93118	2.69850
μ [Debye]			7.74037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92453775	Eh
Final Single Point Energy	-2149.94834239
CPCM Dielectric	-0.04081792	Eh
Nuclear Repulsion	2883.63941976	Eh
Dispersion correction	-0.023804644	Eh

Report data

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