Cypermethrin_zeta_CONF64_gas

Title:	Cypermethrin_zeta_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421161
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF64_gas
Cl	-2.553274	4.697877	1.864269
Cl	-3.609032	5.834168	-0.568389
O	1.807181	0.975911	-1.384217
O	1.410892	1.557899	0.739197
O	0.955422	-3.957449	-0.703486
N	4.451136	0.055462	-3.148692
C	-1.529287	1.104852	-0.404698
C	-1.277815	2.537637	-0.020392
C	-0.298067	1.827161	-0.919078
C	-1.399169	0.052860	0.670059
C	-2.588201	0.775309	-1.429336
C	-2.088246	3.636569	-0.564036
C	1.036636	1.469705	-0.395892
C	-2.665930	4.591926	0.153699
C	3.044060	0.408472	-0.976525
C	2.844305	-0.903270	-0.253216
C	3.816375	0.216452	-2.205449
C	1.990053	-1.856380	-0.792451
C	3.483006	-1.138012	0.952603
C	1.776464	-3.045519	-0.114916
C	3.275808	-2.339762	1.613484
C	2.424188	-3.296894	1.090399
C	0.067527	-4.663500	0.057748
C	-0.658734	-4.073389	1.085047
C	-0.129711	-5.996929	-0.269184
C	-1.581905	-4.833412	1.786316
C	-1.062540	-6.742104	0.435142
C	-1.788512	-6.167530	1.467758
H	-0.933018	2.677072	0.997969
H	-0.316017	2.070766	-1.976059
H	-0.688094	0.322462	1.447469
H	-1.084930	-0.899803	0.238337
H	-2.368167	-0.103619	1.146408
H	-2.626966	1.488206	-2.252117
H	-3.575323	0.752855	-0.965248
H	-2.402031	-0.208776	-1.861621
H	-2.238616	3.682988	-1.635672
H	3.596651	1.102019	-0.333765
H	1.484811	-1.687400	-1.735581
H	4.129347	-0.384595	1.383251
H	3.777054	-2.530441	2.552718
H	2.264332	-4.230246	1.614485
H	-0.509727	-3.031282	1.338041
H	0.443076	-6.438939	-1.073758
H	-2.148061	-4.372931	2.585144
H	-1.215021	-7.781679	0.177139
H	-2.511854	-6.753638	2.017833

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	1.717547
Cl2	C14	1.718726
O3	C15	1.420588
O3	C13	1.346981
O4	C13	1.198446
O5	C20	1.360934
O5	C23	1.366142
N6	C17	1.148280
C7	C8	1.504594
C7	C11	1.509894
C7	C10	1.509543
C7	C9	1.517307
C8	C12	1.469693
C8	H29	1.084152
C8	C9	1.507421
C9	C13	1.477474
C9	H30	1.084838
C10	H31	1.087511
C10	H32	1.092107
C10	H33	1.091032
C11	H34	1.089355
C11	H35	1.091005
C11	H36	1.090850
C12	C14	1.327241
C12	H37	1.083130
C15	C17	1.464103
C15	C16	1.511206
C15	H38	1.095219
C16	C19	1.384573
C16	C18	1.388863
C18	C20	1.385181
C18	H39	1.083198
C19	H40	1.082059
C19	C21	1.387046
C20	C22	1.391230
C21	C22	1.383827
C21	H41	1.081557
C22	H42	1.082297
C23	C25	1.387018
C23	C24	1.389615
C24	H43	1.082680
C24	C26	1.386239
C25	H44	1.082034
C25	C27	1.386193
C26	H45	1.081990
C26	C28	1.387096
C27	H46	1.081911
C27	C28	1.386891
C28	H47	1.081355

Total SCF energy

	Value	Units
Total Energy	-2050.65965661	Eh
Nuclear Repulsion	2743.01047141	Eh
Electronic Energy	-4793.67012802	Eh
One Electron Energy	-8260.96508045	Eh
Two Electron Energy	3467.29495243	Eh
Potential Energy	-4095.19778258	Eh
Kinetic Energy	2044.53812597	Eh
Virial Ratio	2.00299409
Dispersion correction	-0.025229454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.44564	-3.45280	-1.00716
y	-38.24739	37.29460	-0.95280
z	1.82326	-0.86753	0.95573
μ [Debye]			4.28019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65965661	Eh
Final Single Point Energy	-2050.68488607
Nuclear Repulsion	2743.01047141	Eh
Dispersion correction	-0.025229454	Eh

Report data

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