Cyfluthrin_CONF49_water

Title:	Cyfluthrin_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455293
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_CONF49_water
Cl	-2.199329	-0.843518	2.457637
Cl	-4.343490	0.696589	3.609138
F	3.986765	-3.347336	0.509480
O	0.941180	1.924906	0.004082
O	0.828181	4.135189	-0.256540
O	1.960867	-2.900186	-1.130469
N	2.746726	2.663307	-2.772272
C	-2.074832	2.226168	-0.824022
C	-1.834863	1.623343	0.532426
C	-1.175789	2.938475	0.170175
C	-3.385588	2.906354	-1.134032
C	-1.486295	1.512417	-2.016381
C	-2.869688	1.619359	1.572954
C	0.275696	3.083429	-0.043568
C	-3.100605	0.624952	2.420194
C	2.330493	1.929371	-0.293931
C	2.822139	0.518979	-0.099731
C	2.547044	2.360670	-1.680588
C	2.170147	-0.515198	-0.763108
C	3.880401	0.253071	0.752201
C	2.547500	-1.826128	-0.540534
C	4.291667	-1.059500	0.948058
C	3.618334	-2.077786	0.313511
C	0.641050	-2.823975	-1.521581
C	-0.344796	-2.324297	-0.679834
C	0.326361	-3.318470	-2.776795
C	-1.659658	-2.305463	-1.121012
C	-0.996632	-3.310261	-3.197310
C	-1.991469	-2.796480	-2.377543
H	-1.185642	0.755986	0.523090
H	-1.609870	3.834169	0.600658
H	-3.266312	3.577277	-1.986030
H	-4.144127	2.167605	-1.398303
H	-3.767459	3.499813	-0.304671
H	-1.226173	2.225087	-2.801148
H	-0.598121	0.929446	-1.780097
H	-2.224133	0.822454	-2.429225
H	-3.501834	2.494303	1.665781
H	2.874314	2.616327	0.361031
H	1.358548	-0.298045	-1.446764
H	4.384498	1.057755	1.270272
H	5.116812	-1.289529	1.608777
H	-0.096389	-1.951048	0.305885
H	1.107453	-3.709800	-3.415905
H	-2.430690	-1.911974	-0.471609
H	-1.244629	-3.701771	-4.174980
H	-3.020044	-2.783465	-2.711798

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	1.723399
Cl2	C15	1.721477
F3	C23	1.336377
O4	C14	1.336905
O4	C16	1.420923
O5	C14	1.206978
O6	C21	1.358588
O6	C24	1.378656
N7	C18	1.150320
C8	C12	1.509151
C8	C11	1.508920
C8	C9	1.503640
C8	C10	1.517922
C9	C10	1.514984
C9	C13	1.467507
C9	H30	1.083459
C10	H31	1.084440
C10	C14	1.474282
C11	H34	1.088971
C11	H32	1.090993
C11	H33	1.091316
C12	H36	1.088365
C12	H35	1.091522
C12	H37	1.091281
C13	H38	1.083399
C13	C15	1.326644
C16	C17	1.506199
C16	C18	1.468241
C16	H39	1.093904
C17	C19	1.390929
C17	C20	1.384346
C19	H40	1.083159
C19	C21	1.382198
C20	H41	1.081678
C20	C22	1.389368
C21	C23	1.392627
C22	H42	1.081817
C22	C23	1.375839
C24	C25	1.389283
C24	C26	1.385322
C25	H43	1.082896
C25	C27	1.387031
C26	H44	1.082453
C26	C28	1.388240
C27	H45	1.082150
C27	C29	1.389268
C28	C29	1.387692
C28	H46	1.081953
C29	H47	1.081602

Solvation input


CPCM Dielectric	-0.04181733Eh
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	-2149.92415711	Eh
Nuclear Repulsion	3076.83310723	Eh
Electronic Energy	-5226.75726435	Eh
One Electron Energy	-9065.91049245	Eh
Two Electron Energy	3839.15322811	Eh
Potential Energy	-4293.37634758	Eh
Kinetic Energy	2143.45219047	Eh
Virial Ratio	2.00301941
Dispersion correction	-0.028752338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.95377	5.68858	-1.26520
y	10.61721	-10.67532	-0.05811
z	-24.16825	25.01902	0.85076
μ [Debye]			3.87814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92415711	Eh
Final Single Point Energy	-2149.95290945
CPCM Dielectric	-0.04181733	Eh
Nuclear Repulsion	3076.83310723	Eh
Dispersion correction	-0.028752338	Eh

Report data

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