Cypermethrin_CONF245_gas

Title:	Cypermethrin_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456667
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_CONF245_gas
Cl	-0.388490	-6.436970	0.319671
Cl	-2.634652	-6.457182	2.126863
O	0.774977	-0.403989	1.245289
O	1.454988	-1.755376	-0.405556
O	0.754561	4.682995	-0.118235
N	2.432285	1.055527	3.706142
C	-1.606419	-2.255286	-0.783838
C	-1.013769	-3.366951	0.027941
C	-0.777279	-1.924277	0.440498
C	-1.063432	-2.030287	-2.174499
C	-3.082709	-1.952684	-0.677130
C	-1.822167	-4.230805	0.896085
C	0.593989	-1.385494	0.345211
C	-1.631534	-5.531440	1.083388
C	2.054151	0.225900	1.257609
C	2.114269	1.356638	0.261415
C	2.252443	0.689529	2.632508
C	1.403523	2.525140	0.497606
C	2.836770	1.200319	-0.913012
C	1.429696	3.548208	-0.438240
C	2.857489	2.230496	-1.840131
C	2.161834	3.405911	-1.612750
C	0.267650	5.488241	-1.110723
C	0.590450	6.835130	-1.070392
C	-0.570401	4.989220	-2.099822
C	0.065898	7.691119	-2.027596
C	-1.079808	5.853200	-3.055723
C	-0.765417	7.204607	-3.024753
H	-0.151299	-3.842549	-0.424663
H	-1.339053	-1.565849	1.295546
H	-0.020311	-2.315235	-2.278237
H	-1.155685	-0.981127	-2.460477
H	-1.642312	-2.619291	-2.887366
H	-3.464593	-2.016341	0.341007
H	-3.659767	-2.644336	-1.292692
H	-3.284551	-0.941665	-1.033302
H	-2.643333	-3.783794	1.443038
H	2.839980	-0.502233	1.035082
H	0.838656	2.661259	1.412128
H	3.372051	0.280723	-1.105830
H	3.427171	2.120954	-2.752965
H	2.197097	4.206019	-2.340327
H	1.241409	7.205182	-0.289268
H	-0.825360	3.937268	-2.119899
H	0.315465	8.743210	-1.994023
H	-1.733280	5.466449	-3.826475
H	-1.169377	7.873953	-3.771983

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	1.717092
Cl2	C14	1.718163
O3	C13	1.343968
O3	C15	1.425903
O4	C13	1.200743
O5	C20	1.358658
O5	C23	1.367675
N6	C17	1.148472
C7	C8	1.498672
C7	C10	1.509767
C7	C11	1.510757
C7	C9	1.515269
C8	C12	1.467455
C8	H29	1.083927
C8	C9	1.519026
C9	H30	1.084052
C9	C13	1.476395
C10	H31	1.086305
C10	H33	1.090966
C10	H32	1.091344
C11	H34	1.089261
C11	H36	1.090760
C11	H35	1.091006
C12	C14	1.327808
C12	H37	1.083185
C15	C17	1.464452
C15	H38	1.094177
C15	C16	1.508173
C16	C19	1.387704
C16	C18	1.387928
C18	C20	1.386781
C18	H39	1.083491
C19	C21	1.386089
C19	H40	1.081370
C20	C22	1.391312
C21	C22	1.384644
C21	H41	1.081574
C22	H42	1.082028
C23	C24	1.385618
C23	C25	1.389125
C24	H43	1.082054
C24	C26	1.387123
C25	H44	1.082594
C25	C27	1.385534
C26	H45	1.081807
C26	C28	1.386398
C27	C28	1.387841
C27	H46	1.081971
C28	H47	1.081462

Total SCF energy

	Value	Units
Total Energy	-2050.66163639	Eh
Nuclear Repulsion	2659.18443824	Eh
Electronic Energy	-4709.84607463	Eh
One Electron Energy	-8093.54049286	Eh
Two Electron Energy	3383.69441823	Eh
Potential Energy	-4095.19944945	Eh
Kinetic Energy	2044.53781306	Eh
Virial Ratio	2.00299521
Dispersion correction	-0.022716291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.42603	2.56522	-0.86081
y	37.80518	-37.05886	0.74632
z	-23.64399	21.68849	-1.95550
μ [Debye]			5.75254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66163639	Eh
Final Single Point Energy	-2050.68435268
Nuclear Repulsion	2659.18443824	Eh
Dispersion correction	-0.022716291	Eh

Report data

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