Cypermethrin_zeta_CONF151_gas

Title:	Cypermethrin_zeta_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457912
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_zeta_CONF151_gas
Cl	-3.714554	4.334516	1.129522
Cl	-2.887790	6.763118	-0.193005
O	1.984226	1.365841	-0.379059
O	0.253525	0.921911	0.967907
O	1.174787	-4.037769	1.395020
N	5.255518	0.958864	-0.214167
C	-1.272342	2.059331	-1.572555
C	-1.342064	3.000499	-0.403839
C	-0.002941	2.464344	-0.846440
C	-1.843314	0.673047	-1.400291
C	-1.435954	2.601569	-2.972090
C	-1.635398	4.431816	-0.571214
C	0.710460	1.509948	0.027455
C	-2.616693	5.082652	0.041404
C	2.759746	0.397532	0.317883
C	2.419060	-1.007153	-0.116661
C	4.154524	0.723707	0.012507
C	1.926444	-1.907844	0.810520
C	2.572514	-1.378557	-1.448237
C	1.603284	-3.201151	0.415723
C	2.236986	-2.664150	-1.831940
C	1.755831	-3.584061	-0.910411
C	0.440871	-5.146053	1.069039
C	-0.794226	-5.024369	0.446227
C	0.937575	-6.389913	1.422536
C	-1.530519	-6.165833	0.173028
C	0.186613	-7.524763	1.151754
C	-1.044142	-7.418151	0.522755
H	-1.722918	2.554848	0.508381
H	0.645766	3.136112	-1.398315
H	-1.323658	-0.041914	-2.041305
H	-2.895500	0.674369	-1.689112
H	-1.782024	0.312825	-0.376161
H	-2.493663	2.715624	-3.214925
H	-0.998383	1.914477	-3.697800
H	-0.960185	3.571238	-3.114151
H	-1.010228	5.013586	-1.237640
H	2.619801	0.496602	1.399117
H	1.780896	-1.616748	1.843127
H	2.958587	-0.675860	-2.175678
H	2.360511	-2.967186	-2.863078
H	1.512279	-4.588926	-1.228494
H	-1.177221	-4.045906	0.185067
H	1.899740	-6.462719	1.912088
H	-2.494305	-6.074028	-0.309897
H	0.571329	-8.496685	1.430779
H	-1.625104	-8.305257	0.310305

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	1.717267
Cl2	C14	1.718257
O3	C13	1.344805
O3	C15	1.422948
O4	C13	1.199595
O5	C23	1.368645
O5	C20	1.357410
N6	C17	1.148420
C7	C11	1.509798
C7	C9	1.517451
C7	C8	1.502184
C7	C10	1.509128
C8	C12	1.470621
C8	H29	1.084343
C8	C9	1.508843
C9	H30	1.084739
C9	C13	1.477669
C10	H33	1.087363
C10	H32	1.091107
C10	H31	1.091838
C11	H34	1.091204
C11	H36	1.089401
C11	H35	1.090971
C12	C14	1.327339
C12	H37	1.083244
C15	C16	1.509316
C15	H38	1.094745
C15	C17	1.464599
C16	C19	1.390893
C16	C18	1.383322
C18	H39	1.082681
C18	C20	1.390302
C19	H40	1.082592
C19	C21	1.382952
C20	C22	1.388712
C21	C22	1.388151
C21	H41	1.081820
C22	H42	1.081780
C23	C25	1.385230
C23	C24	1.388584
C24	H43	1.082719
C24	C26	1.385534
C25	C27	1.387498
C25	H44	1.082000
C26	H45	1.081910
C26	C28	1.388226
C27	H46	1.081894
C27	C28	1.386277
C28	H47	1.081485

Total SCF energy

	Value	Units
Total Energy	-2050.66110149	Eh
Nuclear Repulsion	2678.45046376	Eh
Electronic Energy	-4729.11156525	Eh
One Electron Energy	-8132.08853298	Eh
Two Electron Energy	3402.97696773	Eh
Potential Energy	-4095.19730046	Eh
Kinetic Energy	2044.53619897	Eh
Virial Ratio	2.00299574
Dispersion correction	-0.023487946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.48949	-6.66992	-1.18043
y	-36.89324	35.71919	-1.17406
z	-15.21110	14.20594	-1.00517
μ [Debye]			4.94325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66110149	Eh
Final Single Point Energy	-2050.68458944
Nuclear Repulsion	2678.45046376	Eh
Dispersion correction	-0.023487946	Eh

Report data

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