Cypermethrin_CONF143_water

Title:	Cypermethrin_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456921
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_CONF143_water
Cl	-1.154185	-5.928147	1.100586
Cl	-3.843530	-5.275657	1.908492
O	0.691755	0.033806	1.062214
O	1.636401	-1.780913	0.154538
O	1.824658	4.385999	-1.768108
N	1.656167	2.083247	3.450893
C	-1.177314	-2.054969	-1.215013
C	-1.089594	-2.996269	-0.051652
C	-0.747176	-1.528648	0.141647
C	-0.178339	-2.228859	-2.332721
C	-2.522503	-1.575963	-1.703881
C	-2.281846	-3.523088	0.621521
C	0.645164	-1.150751	0.427102
C	-2.399404	-4.740413	1.136429
C	1.984028	0.570507	1.345221
C	2.517907	1.343000	0.164792
C	1.791830	1.424561	2.518010
C	1.892811	2.526907	-0.216957
C	3.588561	0.839365	-0.557750
C	2.349815	3.202502	-1.338553
C	4.037663	1.531690	-1.675448
C	3.422326	2.704841	-2.073020
C	0.575162	4.778770	-1.340170
C	0.471719	5.962533	-0.628747
C	-0.551150	4.035438	-1.665934
C	-0.784088	6.414376	-0.244631
C	-1.798296	4.492481	-1.267113
C	-1.919563	5.680869	-0.557744
H	-0.232182	-3.659092	-0.075687
H	-1.491449	-0.926717	0.649950
H	0.754211	-2.688826	-2.014454
H	0.054528	-1.269086	-2.798021
H	-0.611429	-2.871275	-3.102082
H	-3.218948	-1.348985	-0.897846
H	-2.983357	-2.328106	-2.346412
H	-2.400115	-0.666432	-2.293929
H	-3.139435	-2.868348	0.719146
H	2.686708	-0.216747	1.633765
H	1.064416	2.915178	0.363712
H	4.068931	-0.081280	-0.254573
H	4.871633	1.148273	-2.247576
H	3.771225	3.241385	-2.946204
H	1.361498	6.528473	-0.384391
H	-0.457813	3.114077	-2.227162
H	-0.870100	7.341219	0.306715
H	-2.679858	3.917963	-1.518850
H	-2.895768	6.034552	-0.254377

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	1.721211
Cl2	C14	1.722808
O3	C15	1.427624
O3	C13	1.344884
O4	C13	1.205797
O5	C20	1.364175
O5	C23	1.377912
N6	C17	1.150018
C7	C10	1.509126
C7	C9	1.517418
C7	C8	1.499049
C7	C11	1.509295
C8	C9	1.519383
C8	C12	1.467026
C8	H29	1.084005
C9	H30	1.083806
C9	C13	1.470681
C10	H32	1.091740
C10	H31	1.087434
C10	H33	1.091871
C11	H35	1.091307
C11	H34	1.089150
C11	H36	1.091046
C12	C14	1.326963
C12	H37	1.083362
C15	C17	1.463483
C15	C16	1.508372
C15	H38	1.093977
C16	C19	1.386368
C16	C18	1.392161
C18	C20	1.386816
C18	H39	1.083591
C19	H40	1.081785
C19	C21	1.389336
C20	C22	1.391901
C21	C22	1.383108
C21	H41	1.081594
C22	H42	1.082617
C23	C24	1.384961
C23	C25	1.388252
C24	H43	1.082453
C24	C26	1.388797
C25	C27	1.386838
C25	H44	1.082864
C26	H45	1.081859
C26	C28	1.387579
C27	H46	1.081940
C27	C28	1.389308
C28	H47	1.081711

Solvation input


CPCM Dielectric	-0.03599699Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67292972	Eh
Nuclear Repulsion	2722.18070195	Eh
Electronic Energy	-4772.85363167	Eh
One Electron Energy	-8219.63680617	Eh
Two Electron Energy	3446.78317450	Eh
Potential Energy	-4095.11898383	Eh
Kinetic Energy	2044.44605411	Eh
Virial Ratio	2.00304575
Dispersion correction	-0.023453119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.42644	-5.26876	-0.84232
y	29.51533	-29.17164	0.34369
z	-22.50121	20.55521	-1.94600
μ [Debye]			5.46015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67292972	Eh
Final Single Point Energy	-2050.69638284
CPCM Dielectric	-0.03599699	Eh
Nuclear Repulsion	2722.18070195	Eh
Dispersion correction	-0.023453119	Eh

Report data

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