Cypermethrin_CONF87_gas

Title:	Cypermethrin_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456745
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF87_gas
Cl	-0.844942	-6.299018	1.224650
Cl	-3.625327	-5.887151	1.877014
O	0.250453	-0.002706	0.846590
O	1.513185	-1.787796	0.365944
O	1.497453	4.199441	-2.261691
N	0.650661	2.471869	3.002634
C	-1.047829	-2.642005	-1.243330
C	-0.974351	-3.386644	0.056996
C	-0.859095	-1.875261	0.050808
C	0.093267	-2.809291	-2.216605
C	-2.383118	-2.464688	-1.926634
C	-2.153169	-4.013399	0.668341
C	0.434337	-1.263534	0.418232
C	-2.193480	-5.236084	1.183688
C	1.418560	0.723813	1.219154
C	2.057843	1.397249	0.029666
C	0.975335	1.698925	2.217884
C	1.452555	2.510696	-0.540624
C	3.226446	0.877827	-0.506730
C	2.039292	3.119772	-1.640717
C	3.795541	1.487445	-1.615153
C	3.212938	2.606884	-2.181151
C	0.767721	5.105410	-1.539582
C	-0.457996	5.500391	-2.051282
C	1.254913	5.655365	-0.360770
C	-1.200180	6.459502	-1.377758
C	0.497402	6.602671	0.308548
C	-0.730123	7.009205	-0.195042
H	-0.035722	-3.902268	0.225095
H	-1.726262	-1.316692	0.384779
H	-0.125576	-3.639090	-2.890335
H	1.042112	-3.018571	-1.729877
H	0.217436	-1.912184	-2.825701
H	-2.645883	-3.362950	-2.487361
H	-2.338898	-1.632865	-2.630775
H	-3.197838	-2.258347	-1.233736
H	-3.073708	-3.444485	0.709073
H	2.143817	0.059106	1.698354
H	0.538044	2.910654	-0.118641
H	3.684567	0.001324	-0.069260
H	4.708607	1.090664	-2.037956
H	3.659574	3.093340	-3.038322
H	-0.819577	5.062089	-2.972150
H	2.214700	5.347433	0.033879
H	-2.155890	6.770119	-1.778638
H	0.873352	7.026506	1.230032
H	-1.315240	7.750450	0.331827

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	C14	1.717574
Cl2	C14	1.718946
O3	C15	1.425169
O3	C13	1.344244
O4	C13	1.200624
O5	C20	1.358265
O5	C23	1.369208
N6	C17	1.148341
C7	C11	1.510411
C7	C8	1.500245
C7	C10	1.509089
C7	C9	1.516018
C8	H29	1.084043
C8	C12	1.468392
C8	C9	1.515784
C9	H30	1.084211
C9	C13	1.477219
C10	H31	1.091041
C10	H33	1.091429
C10	H32	1.086742
C11	H35	1.090733
C11	H36	1.089244
C11	H34	1.091025
C12	C14	1.327466
C12	H37	1.082919
C15	C16	1.509000
C15	H38	1.094288
C15	C17	1.464498
C16	C19	1.386778
C16	C18	1.389737
C18	H39	1.083682
C18	C20	1.387602
C19	H40	1.081440
C19	C21	1.387121
C20	C22	1.390168
C21	H41	1.081613
C21	C22	1.383085
C22	H42	1.082065
C23	C25	1.389030
C23	C24	1.385723
C24	C26	1.387215
C24	H43	1.082057
C25	H44	1.082479
C25	C27	1.385351
C26	C28	1.386342
C26	H45	1.081929
C27	H46	1.081715
C27	C28	1.387692
C28	H47	1.081387

Total SCF energy

	Value	Units
Total Energy	-2050.66224758	Eh
Nuclear Repulsion	2686.30317683	Eh
Electronic Energy	-4736.96542441	Eh
One Electron Energy	-8148.00363888	Eh
Two Electron Energy	3411.03821446	Eh
Potential Energy	-4095.19793080	Eh
Kinetic Energy	2044.53568321	Eh
Virial Ratio	2.00299656
Dispersion correction	-0.023265494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.03976	-7.12309	-0.08334
y	30.82129	-30.69266	0.12863
z	-21.47615	20.14040	-1.33575
μ [Debye]			3.41748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66224758	Eh
Final Single Point Energy	-2050.68551308
Nuclear Repulsion	2686.30317683	Eh
Dispersion correction	-0.023265494	Eh

Report data

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