Cypermethrin_CONF376_gas

Title:	Cypermethrin_CONF376_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456697
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_CONF376_gas
Cl	-1.298593	-3.925062	2.573047
Cl	-3.452422	-5.581745	1.602338
O	0.587218	-0.344935	1.082890
O	1.862281	-2.024948	0.336349
O	1.348303	3.466863	-2.399412
N	1.056765	2.156283	3.194873
C	-0.696569	-2.450582	-1.464200
C	-0.575682	-3.516885	-0.424009
C	-0.507174	-2.075094	-0.001305
C	0.423845	-2.264255	-2.457486
C	-2.059825	-2.142321	-2.035964
C	-1.734010	-4.352273	-0.037643
C	0.778459	-1.527602	0.470850
C	-2.108994	-4.584445	1.213081
C	1.762313	0.387338	1.406339
C	2.334906	1.059320	0.181478
C	1.351481	1.372803	2.408863
C	1.550109	1.976092	-0.509666
C	3.602618	0.731733	-0.267518
C	2.054155	2.580598	-1.651557
C	4.094485	1.341408	-1.413870
C	3.331182	2.262711	-2.105560
C	0.288351	4.132856	-1.842347
C	0.460332	4.952867	-0.734800
C	-0.953296	4.002640	-2.442380
C	-0.629357	5.639742	-0.224817
C	-2.034316	4.705657	-1.929452
C	-1.878410	5.519358	-0.818117
H	0.380888	-4.033789	-0.402958
H	-1.381960	-1.654512	0.480874
H	1.397530	-2.537201	-2.058526
H	0.477480	-1.226585	-2.791323
H	0.239948	-2.884223	-3.336618
H	-2.283784	-2.805592	-2.873774
H	-2.093149	-1.117955	-2.409405
H	-2.858159	-2.253330	-1.301742
H	-2.302416	-4.834367	-0.824641
H	2.515309	-0.264427	1.860632
H	0.555809	2.215828	-0.152629
H	4.197746	0.000406	0.262361
H	5.083755	1.093242	-1.773891
H	3.711364	2.741575	-2.998288
H	1.434893	5.052010	-0.273875
H	-1.065343	3.362103	-3.307286
H	-0.498517	6.274534	0.641209
H	-3.004066	4.608778	-2.399194
H	-2.724203	6.060698	-0.416626

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	1.714947
Cl2	C14	1.717826
O3	C15	1.421862
O3	C13	1.345313
O4	C13	1.200047
O5	C20	1.357564
O5	C23	1.370170
N6	C17	1.148264
C7	C9	1.522144
C7	C11	1.510101
C7	C8	1.494528
C7	C10	1.508861
C8	H29	1.087501
C8	C9	1.504039
C8	C12	1.479485
C9	H30	1.083806
C9	C13	1.474968
C10	H31	1.087075
C10	H32	1.091367
C10	H33	1.091353
C11	H36	1.090295
C11	H34	1.091793
C11	H35	1.090823
C12	H37	1.083912
C12	C14	1.326208
C15	H38	1.094615
C15	C16	1.509870
C15	C17	1.464575
C16	C19	1.384198
C16	C18	1.390704
C18	H39	1.083320
C18	C20	1.386869
C19	H40	1.081568
C19	C21	1.388438
C20	C22	1.392109
C21	H41	1.081599
C21	C22	1.381979
C22	H42	1.082041
C23	C25	1.385165
C23	C24	1.388761
C24	H43	1.082613
C24	C26	1.385389
C25	C27	1.387780
C25	H44	1.082083
C26	H45	1.081703
C26	C28	1.388031
C27	H46	1.081877
C27	C28	1.386175
C28	H47	1.081485

Total SCF energy

	Value	Units
Total Energy	-2050.65956639	Eh
Nuclear Repulsion	2786.35130124	Eh
Electronic Energy	-4837.01086763	Eh
One Electron Energy	-8348.22737926	Eh
Two Electron Energy	3511.21651163	Eh
Potential Energy	-4095.20810566	Eh
Kinetic Energy	2044.54853926	Eh
Virial Ratio	2.00298894
Dispersion correction	-0.025141926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.55432	-7.72326	-0.16893
y	22.59254	-22.83609	-0.24355
z	-27.33117	25.71443	-1.61675
μ [Debye]			4.17793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65956639	Eh
Final Single Point Energy	-2050.68470832
Nuclear Repulsion	2786.35130124	Eh
Dispersion correction	-0.025141926	Eh

Report data

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