Cypermethrin_zeta_CONF344_gas

Title:	Cypermethrin_zeta_CONF344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421195
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_CONF344_gas
Cl	-1.392268	3.896124	-2.618286
Cl	-3.522572	5.574093	-1.631399
O	0.529329	0.334114	-1.000409
O	1.837600	2.053880	-0.418833
O	1.411904	-3.619045	2.373001
N	0.930511	-2.183409	-3.114027
C	-0.628351	2.598180	1.467891
C	-0.561236	3.599109	0.361216
C	-0.513291	2.133248	0.022887
C	0.540737	2.471200	2.413026
C	-1.960342	2.326381	2.125158
C	-1.739225	4.412809	-0.012104
C	0.748084	1.552642	-0.475086
C	-2.159104	4.599780	-1.255876
C	1.688511	-0.416140	-1.345849
C	2.279268	-1.082471	-0.127108
C	1.246930	-1.401172	-2.335096
C	1.544248	-2.065130	0.527854
C	3.513779	-0.682382	0.355238
C	2.065643	-2.663235	1.664950
C	4.022005	-1.284536	1.498905
C	3.309829	-2.271617	2.152748
C	0.356482	-4.277980	1.797285
C	-0.900502	-4.128936	2.359217
C	0.551794	-5.103334	0.698335
C	-1.974493	-4.819677	1.815469
C	-0.530106	-5.779090	0.157693
C	-1.794687	-5.640021	0.712606
H	0.392597	4.111430	0.257920
H	-1.411043	1.686583	-0.388664
H	0.614056	1.455857	2.806095
H	0.399517	3.144166	3.260454
H	1.492030	2.719707	1.949576
H	-2.795340	2.402868	1.428879
H	-2.139639	3.032219	2.938316
H	-1.976795	1.322898	2.551432
H	-2.283548	4.917933	0.777268
H	2.437899	0.225225	-1.819781
H	0.576242	-2.362309	0.143512
H	4.069856	0.097575	-0.146592
H	4.985966	-0.980732	1.884146
H	3.704599	-2.747040	3.041032
H	-1.030465	-3.482163	3.216965
H	1.539165	-5.213458	0.268356
H	-2.957034	-4.708370	2.254188
H	-0.381731	-6.418597	-0.701970
H	-2.634895	-6.171514	0.286768

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	1.714447
Cl2	C14	1.717367
O3	C15	1.423346
O3	C13	1.344853
O4	C13	1.200604
O5	C20	1.357308
O5	C23	1.370970
N6	C17	1.148368
C7	C9	1.522313
C7	C8	1.493684
C7	C11	1.509992
C7	C10	1.508698
C8	C9	1.505162
C8	C12	1.479572
C8	H29	1.087631
C9	H30	1.083902
C9	C13	1.475177
C10	H32	1.091311
C10	H33	1.086968
C10	H31	1.091238
C11	H35	1.091595
C11	H34	1.089897
C11	H36	1.090394
C12	C14	1.325981
C12	H37	1.083765
C15	C16	1.509411
C15	H38	1.094323
C15	C17	1.464203
C16	C19	1.384466
C16	C18	1.390988
C18	H39	1.083083
C18	C20	1.386568
C19	H40	1.081382
C19	C21	1.388833
C20	C22	1.392591
C21	C22	1.381678
C21	H41	1.081632
C22	H42	1.082090
C23	C24	1.384915
C23	C25	1.388181
C24	C26	1.387891
C24	H43	1.082099
C25	H44	1.082548
C25	C27	1.385441
C26	H45	1.081781
C26	C28	1.386218
C27	H46	1.081668
C27	C28	1.387960
C28	H47	1.081560

Total SCF energy

	Value	Units
Total Energy	-2050.65996761	Eh
Nuclear Repulsion	2776.60057780	Eh
Electronic Energy	-4827.26054541	Eh
One Electron Energy	-8328.76107648	Eh
Two Electron Energy	3501.50053107	Eh
Potential Energy	-4095.21094752	Eh
Kinetic Energy	2044.55097991	Eh
Virial Ratio	2.00298794
Dispersion correction	-0.024960428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.68823	-8.83207	-0.14384
y	-21.58360	21.85470	0.27110
z	27.48420	-25.84954	1.63467
μ [Debye]			4.22759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65996761	Eh
Final Single Point Energy	-2050.68492804
Nuclear Repulsion	2776.6005778	Eh
Dispersion correction	-0.024960428	Eh

Report data

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