Cypermethrin_CONF84_water

Title:	Cypermethrin_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457002
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_CONF84_water
Cl	-0.875200	-6.134657	1.271327
Cl	-3.633783	-5.702269	1.994002
O	0.341331	0.057166	0.993826
O	1.520018	-1.707474	0.290176
O	1.516021	4.030739	-2.268596
N	0.910844	2.471308	3.173283
C	-1.145085	-2.425928	-1.186503
C	-1.023791	-3.232451	0.071625
C	-0.869923	-1.721814	0.129064
C	-0.060612	-2.572365	-2.225096
C	-2.507072	-2.180888	-1.790029
C	-2.188130	-3.841684	0.724142
C	0.453949	-1.168941	0.454841
C	-2.216929	-5.055775	1.258625
C	1.556286	0.708778	1.355285
C	2.206697	1.387320	0.175176
C	1.179155	1.688699	2.374423
C	1.526065	2.406253	-0.482498
C	3.462269	0.981802	-0.251031
C	2.129609	3.036893	-1.559417
C	4.044975	1.611422	-1.342692
C	3.388903	2.641023	-1.995522
C	0.645027	4.889901	-1.639641
C	0.969604	5.509781	-0.439229
C	-0.550506	5.167478	-2.284150
C	0.074565	6.411711	0.117251
C	-1.430821	6.082149	-1.721916
C	-1.125943	6.702198	-0.518518
H	-0.093749	-3.781572	0.164418
H	-1.706785	-1.166049	0.535573
H	0.104831	-1.628856	-2.748003
H	-0.371590	-3.309528	-2.966711
H	0.888895	-2.905169	-1.813959
H	-2.465264	-1.334296	-2.476680
H	-3.272729	-1.961328	-1.047536
H	-2.830458	-3.053735	-2.359474
H	-3.101190	-3.261240	0.781153
H	2.255544	0.008780	1.822619
H	0.538801	2.707048	-0.151264
H	3.984455	0.187445	0.265667
H	5.023943	1.303379	-1.684084
H	3.847072	3.139031	-2.840450
H	1.908442	5.299274	0.057680
H	-0.786703	4.678336	-3.220557
H	0.324574	6.894843	1.052640
H	-2.361973	6.302170	-2.227231
H	-1.816198	7.409898	-0.079436

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	1.721739
Cl2	C14	1.722269
O3	C13	1.344071
O3	C15	1.425260
O4	C13	1.205668
O5	C20	1.366439
O5	C23	1.375636
N6	C17	1.150063
C7	C11	1.509734
C7	C8	1.499359
C7	C10	1.508708
C7	C9	1.517303
C8	H29	1.084031
C8	C12	1.467184
C8	C9	1.519539
C9	H30	1.083726
C9	C13	1.471202
C10	H31	1.091335
C10	H32	1.090921
C10	H33	1.086902
C11	H35	1.088914
C11	H34	1.090851
C11	H36	1.091196
C12	C14	1.326845
C12	H37	1.083441
C15	C17	1.463255
C15	H38	1.094239
C15	C16	1.508679
C16	C19	1.386563
C16	C18	1.390690
C18	H39	1.083921
C18	C20	1.386264
C19	H40	1.081970
C19	C21	1.388413
C20	C22	1.390224
C21	H41	1.081581
C21	C22	1.384448
C22	H42	1.082513
C23	C24	1.389457
C23	C25	1.386268
C24	H43	1.082889
C24	C26	1.387171
C25	C27	1.388411
C25	H44	1.082547
C26	C28	1.389174
C26	H45	1.082069
C27	H46	1.082034
C27	C28	1.387652
C28	H47	1.081704

Solvation input


CPCM Dielectric	-0.03559838Eh
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	-2050.67329195	Eh
Nuclear Repulsion	2696.79444779	Eh
Electronic Energy	-4747.46773974	Eh
One Electron Energy	-8169.14997473	Eh
Two Electron Energy	3421.68223499	Eh
Potential Energy	-4095.12992734	Eh
Kinetic Energy	2044.45663539	Eh
Virial Ratio	2.00304074
Dispersion correction	-0.023259041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.83249	-6.19518	-0.36269
y	30.74923	-30.51266	0.23658
z	-21.99687	20.43343	-1.56344
μ [Debye]			4.12356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67329195	Eh
Final Single Point Energy	-2050.69655099
CPCM Dielectric	-0.03559838	Eh
Nuclear Repulsion	2696.79444779	Eh
Dispersion correction	-0.023259041	Eh

Report data

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