Cypermethrin_CONF148_water

Title:	Cypermethrin_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456924
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_CONF148_water
Cl	-3.696148	-4.414131	-1.094834
Cl	-2.906392	-6.780000	0.353678
O	1.836874	-1.395133	0.304204
O	-0.015301	-0.838377	-0.816206
O	1.588506	4.176812	-1.534382
N	5.088385	-1.004593	-0.062085
C	-1.286597	-2.060890	1.829749
C	-1.510026	-2.960116	0.647454
C	-0.114229	-2.458144	0.952059
C	-1.849487	-0.662869	1.762356
C	-1.290520	-2.634469	3.225569
C	-1.777135	-4.395119	0.802719
C	0.521418	-1.488032	0.045807
C	-2.669999	-5.090590	0.110443
C	2.567459	-0.435005	-0.448900
C	2.293472	0.980527	0.001618
C	3.974522	-0.770277	-0.224499
C	2.015859	1.951392	-0.946642
C	2.324593	1.299922	1.354176
C	1.790183	3.260343	-0.541117
C	2.085051	2.607994	1.743449
C	1.824191	3.597222	0.805585
C	0.782657	5.269745	-1.317834
C	-0.470179	5.150403	-0.729483
C	1.240734	6.495796	-1.776153
C	-1.263601	6.280953	-0.598260
C	0.430551	7.616012	-1.649237
C	-0.820162	7.515178	-1.056234
H	-1.994480	-2.480842	-0.195560
H	0.569388	-3.168900	1.402635
H	-1.218363	0.035046	2.315259
H	-2.838373	-0.648384	2.222716
H	-1.959837	-0.289209	0.746986
H	-2.314291	-2.747412	3.585974
H	-0.771324	-1.959919	3.907947
H	-0.801822	-3.605295	3.291253
H	-1.194784	-4.942545	1.534271
H	2.373447	-0.540926	-1.521404
H	1.981311	1.698113	-1.999399
H	2.538644	0.543791	2.098707
H	2.112367	2.869695	2.792550
H	1.656860	4.615545	1.131499
H	-0.830567	4.190614	-0.381132
H	2.218891	6.571161	-2.233896
H	-2.240072	6.191045	-0.140933
H	0.785703	8.572283	-2.010379
H	-1.447459	8.390657	-0.954927

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	1.721415
Cl2	C14	1.723122
O3	C13	1.343809
O3	C15	1.422240
O4	C13	1.205481
O5	C23	1.375059
O5	C20	1.366442
N6	C17	1.149771
C7	C10	1.508592
C7	C11	1.509080
C7	C9	1.517431
C7	C8	1.502115
C8	C12	1.467886
C8	H29	1.084007
C8	C9	1.514269
C9	C13	1.471889
C9	H30	1.084216
C10	H31	1.091377
C10	H33	1.087555
C10	H32	1.090888
C11	H34	1.091217
C11	H36	1.088872
C11	H35	1.090973
C12	H37	1.083502
C12	C14	1.326700
C15	C16	1.510552
C15	C17	1.463759
C15	H38	1.095046
C16	C18	1.385224
C16	C19	1.390106
C18	C20	1.388788
C18	H39	1.083347
C19	H40	1.082533
C19	C21	1.385628
C20	C22	1.388615
C21	C22	1.387879
C21	H41	1.081594
C22	H42	1.082221
C23	C25	1.386756
C23	C24	1.389243
C24	H43	1.082785
C24	C26	1.387401
C25	H44	1.082589
C25	C27	1.388304
C26	H45	1.082001
C26	C28	1.389133
C27	H46	1.082132
C27	C28	1.387841
C28	H47	1.081771

Solvation input


CPCM Dielectric	-0.03762602Eh
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	-2050.67312999	Eh
Nuclear Repulsion	2668.41289312	Eh
Electronic Energy	-4719.08602310	Eh
One Electron Energy	-8112.16422045	Eh
Two Electron Energy	3393.07819734	Eh
Potential Energy	-4095.12311946	Eh
Kinetic Energy	2044.44998948	Eh
Virial Ratio	2.00304392
Dispersion correction	-0.023314297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.99211	-7.21142	-1.21931
y	37.16535	-36.01440	1.15095
z	15.45422	-13.71478	1.73944
μ [Debye]			6.14100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67312999	Eh
Final Single Point Energy	-2050.69644428
CPCM Dielectric	-0.03762602	Eh
Nuclear Repulsion	2668.41289312	Eh
Dispersion correction	-0.023314297	Eh

Report data

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