Cyfluthrin_CONF227_water

Title:	Cyfluthrin_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455235
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_CONF227_water
Cl	-1.776696	5.070387	-1.124990
Cl	-4.633875	5.468072	-0.970070
F	2.918464	-2.974551	2.532098
O	0.544426	1.199631	-1.461186
O	0.705382	2.209381	0.527197
O	0.616595	-3.121292	1.044844
N	2.585263	0.022683	-3.774319
C	-2.297384	1.072441	0.554004
C	-2.238005	2.562502	0.592648
C	-1.447306	1.834245	-0.460439
C	-3.525375	0.405403	-0.013281
C	-1.650233	0.289575	1.668320
C	-3.395860	3.392844	0.193538
C	0.019511	1.800835	-0.375766
C	-3.285466	4.490662	-0.539295
C	1.928092	0.887947	-1.397745
C	2.221112	-0.176323	-0.364494
C	2.275507	0.408604	-2.736050
C	1.326606	-1.224705	-0.183793
C	3.370498	-0.097102	0.405113
C	1.560260	-2.168719	0.798325
C	3.625773	-1.057622	1.373810
C	2.712313	-2.069049	1.571384
C	0.960081	-4.452059	0.994813
C	0.183225	-5.314604	1.755385
C	1.992525	-4.932033	0.201858
C	0.450413	-6.674728	1.725180
C	2.251712	-6.296661	0.188841
C	1.488473	-7.172195	0.947943
H	-1.644293	2.982635	1.400927
H	-1.842988	1.832399	-1.469983
H	-3.961029	0.964541	-0.841598
H	-3.282209	-0.592953	-0.379509
H	-4.290567	0.298094	0.757721
H	-0.790286	0.791907	2.106950
H	-2.375017	0.131281	2.468601
H	-1.328057	-0.693220	1.319353
H	-4.383562	3.108004	0.537594
H	2.532837	1.779779	-1.202973
H	0.427130	-1.309323	-0.781355
H	4.066367	0.719531	0.265023
H	4.512747	-1.003861	1.990966
H	-0.620985	-4.922649	2.365075
H	2.589880	-4.265320	-0.407636
H	-0.153558	-7.346398	2.321037
H	3.058488	-6.673251	-0.426080
H	1.698319	-8.233163	0.932364

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	1.719159
Cl2	C15	1.720205
F3	C23	1.336190
O4	C16	1.419755
O4	C14	1.347263
O5	C14	1.205268
O6	C24	1.375291
O6	C21	1.363331
N7	C18	1.150168
C8	C9	1.491744
C8	C10	1.527112
C8	C12	1.507774
C8	C11	1.508215
C9	H30	1.087346
C9	C13	1.479657
C9	C10	1.504844
C10	C14	1.469639
C10	H31	1.084319
C11	H32	1.090201
C11	H33	1.090856
C11	H34	1.091548
C12	H35	1.088229
C12	H36	1.091246
C12	H37	1.091541
C13	H38	1.084004
C13	C15	1.324551
C16	C17	1.511998
C16	C18	1.463396
C16	H39	1.094996
C17	C19	1.389928
C17	C20	1.385518
C19	C21	1.382141
C19	H40	1.083189
C20	C22	1.387854
C20	H41	1.082011
C21	C23	1.390964
C22	H42	1.081894
C22	C23	1.377109
C24	C26	1.387477
C24	C25	1.387789
C25	C27	1.386448
C25	H43	1.082638
C26	C28	1.389085
C26	H44	1.082969
C27	C29	1.388935
C27	H45	1.082112
C28	H46	1.082051
C28	C29	1.387562
C29	H47	1.081634

Solvation input


CPCM Dielectric	-0.03760310Eh
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	-2149.92218772	Eh
Nuclear Repulsion	2951.24979908	Eh
Electronic Energy	-5101.17198680	Eh
One Electron Energy	-8815.94686462	Eh
Two Electron Energy	3714.77487782	Eh
Potential Energy	-4293.38530900	Eh
Kinetic Energy	2143.46312128	Eh
Virial Ratio	2.00301338
Dispersion correction	-0.026212743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79471	-1.46937	-0.67467
y	-32.59096	31.95896	-0.63200
z	10.21472	-8.95675	1.25797
μ [Debye]			3.96805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92218772	Eh
Final Single Point Energy	-2149.94840046
CPCM Dielectric	-0.0376031	Eh
Nuclear Repulsion	2951.24979908	Eh
Dispersion correction	-0.026212743	Eh

Report data

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