Cypermethrin_zeta_CONF69_gas

Title:	Cypermethrin_zeta_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421159
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_CONF69_gas
Cl	-1.990018	5.511423	1.417175
Cl	-3.191088	6.338479	-1.070717
O	1.645441	0.939391	-1.345109
O	1.325448	1.762262	0.711090
O	0.054934	-3.586846	-0.047790
N	4.197065	-0.389688	-2.991605
C	-1.662286	1.418016	-0.327085
C	-1.292284	2.861048	-0.124047
C	-0.392144	1.971991	-0.946530
C	-1.589606	0.499213	0.868974
C	-2.764960	1.045549	-1.289035
C	-2.013858	3.957378	-0.782229
C	0.925486	1.584190	-0.404381
C	-2.347843	5.109641	-0.213896
C	2.819332	0.294187	-0.879853
C	2.489990	-0.921756	-0.042855
C	3.573713	-0.081757	-2.077703
C	1.453782	-1.758041	-0.430038
C	3.218164	-1.190352	1.105273
C	1.126981	-2.854804	0.354831
C	2.896728	-2.300696	1.869220
C	1.850256	-3.133832	1.509571
C	-0.061154	-4.888373	0.362971
C	0.904606	-5.827995	0.027945
C	-1.186283	-5.252997	1.084223
C	0.737961	-7.143628	0.429323
C	-1.346277	-6.575850	1.472381
C	-0.384780	-7.522016	1.153058
H	-0.907328	3.089102	0.863243
H	-0.419533	2.087967	-2.024624
H	-2.550562	0.498749	1.385865
H	-0.829415	0.793903	1.588377
H	-1.378436	-0.526405	0.559417
H	-3.740322	1.147038	-0.810670
H	-2.655330	0.006373	-1.602285
H	-2.774747	1.655080	-2.191873
H	-2.298302	3.834096	-1.819947
H	3.437894	0.983179	-0.294656
H	0.882908	-1.566115	-1.330242
H	4.018390	-0.529949	1.412854
H	3.454005	-2.511830	2.771861
H	1.596800	-3.982586	2.130465
H	1.775654	-5.532392	-0.543101
H	-1.929544	-4.506824	1.332754
H	1.489113	-7.877669	0.169878
H	-2.225495	-6.863719	2.033373
H	-0.510298	-8.550961	1.461760

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	1.717516
Cl2	C14	1.719083
O3	C13	1.348729
O3	C15	1.418017
O4	C13	1.198313
O5	C23	1.369735
O5	C20	1.359145
N6	C17	1.148306
C7	C8	1.503485
C7	C9	1.517848
C7	C10	1.509980
C7	C11	1.509957
C8	C12	1.468268
C8	H29	1.083947
C8	C9	1.509024
C9	H30	1.084660
C9	C13	1.476639
C10	H33	1.091930
C10	H31	1.091152
C10	H32	1.087324
C11	H34	1.091084
C11	H35	1.090885
C11	H36	1.089376
C12	C14	1.327501
C12	H37	1.083035
C15	C17	1.464674
C15	C16	1.512465
C15	H38	1.095347
C16	C18	1.386726
C16	C19	1.385850
C18	H39	1.083097
C18	C20	1.387699
C19	H40	1.082174
C19	C21	1.385568
C20	C22	1.390830
C21	C22	1.385123
C21	H41	1.081617
C22	H42	1.081727
C23	C24	1.388461
C23	C25	1.385305
C24	H43	1.082682
C24	C26	1.385556
C25	H44	1.082118
C25	C27	1.387878
C26	C28	1.388351
C26	H45	1.081830
C27	C28	1.386244
C27	H46	1.081945
C28	H47	1.081563

Total SCF energy

	Value	Units
Total Energy	-2050.66029598	Eh
Nuclear Repulsion	2712.91824480	Eh
Electronic Energy	-4763.57854078	Eh
One Electron Energy	-8201.00238664	Eh
Two Electron Energy	3437.42384587	Eh
Potential Energy	-4095.19561335	Eh
Kinetic Energy	2044.53531737	Eh
Virial Ratio	2.00299578
Dispersion correction	-0.024537638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.74867	-2.65866	-0.90999
y	-42.63149	41.36450	-1.26698
z	4.38545	-3.43556	0.94988
μ [Debye]			4.64224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66029598	Eh
Final Single Point Energy	-2050.68483362
Nuclear Repulsion	2712.9182448	Eh
Dispersion correction	-0.024537638	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License