Cypermethrin_CONF79_water

Title:	Cypermethrin_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456999
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_CONF79_water
Cl	-1.282028	-5.971667	-1.123455
Cl	-2.698046	-6.651252	1.295811
O	1.287536	-0.683101	1.483496
O	1.341676	-1.631977	-0.538118
O	-0.198235	3.679363	-0.491080
N	3.352051	0.974275	3.441692
C	-1.781317	-1.679177	0.047552
C	-1.194117	-3.061348	0.080500
C	-0.553956	-1.958186	0.895725
C	-1.661935	-0.895474	-1.235885
C	-3.052690	-1.380522	0.803440
C	-1.843428	-4.163718	0.799695
C	0.767556	-1.444755	0.504619
C	-1.923928	-5.417652	0.374570
C	2.490859	0.005967	1.171911
C	2.274812	1.127863	0.181298
C	2.960322	0.541497	2.450726
C	1.154592	1.940952	0.298162
C	3.203906	1.346539	-0.824415
C	0.961300	2.966204	-0.614436
C	3.002894	2.387182	-1.721182
C	1.882413	3.197131	-1.630585
C	-0.226582	5.024146	-0.769618
C	0.787050	5.884877	-0.367625
C	-1.356181	5.506748	-1.414072
C	0.661710	7.242251	-0.627335
C	-1.473098	6.868377	-1.654832
C	-0.464924	7.740629	-1.268517
H	-0.650370	-3.339633	-0.815109
H	-0.735186	-1.971591	1.964524
H	-0.811508	-1.190729	-1.846771
H	-1.577861	0.173474	-1.029421
H	-2.560964	-1.046921	-1.835689
H	-3.920548	-1.701395	0.224736
H	-3.144230	-0.306246	0.970324
H	-3.097974	-1.866901	1.776429
H	-2.286672	-3.946389	1.764152
H	3.260307	-0.681191	0.804569
H	0.425732	1.783702	1.084175
H	4.072954	0.707675	-0.913773
H	3.718320	2.561110	-2.513526
H	1.729557	3.990520	-2.350602
H	1.663450	5.510893	0.146400
H	-2.139028	4.823168	-1.717000
H	1.450873	7.914156	-0.316451
H	-2.356761	7.245047	-2.152949
H	-0.557014	8.800775	-1.462593

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	1.721350
Cl2	C14	1.723285
O3	C15	1.421227
O3	C13	1.344878
O4	C13	1.204976
O5	C20	1.366870
O5	C23	1.373619
N6	C17	1.150114
C7	C10	1.508527
C7	C11	1.508957
C7	C8	1.502094
C7	C9	1.517781
C8	C12	1.467674
C8	H29	1.084075
C8	C9	1.513725
C9	H30	1.084138
C9	C13	1.470704
C10	H32	1.091946
C10	H31	1.087926
C10	H33	1.091308
C11	H35	1.091008
C11	H36	1.088725
C11	H34	1.091346
C12	H37	1.083455
C12	C14	1.326485
C15	H38	1.095069
C15	C17	1.463747
C15	C16	1.512164
C16	C18	1.389123
C16	C19	1.386540
C18	C20	1.386124
C18	H39	1.083412
C19	H40	1.082301
C19	C21	1.388357
C20	C22	1.390804
C21	C22	1.385533
C21	H41	1.081617
C22	H42	1.082246
C23	C24	1.389211
C23	C25	1.387162
C24	C26	1.387668
C24	H43	1.082665
C25	H44	1.082542
C25	C27	1.387685
C26	C28	1.388812
C26	H45	1.082074
C27	C28	1.387976
C27	H46	1.082063
C28	H47	1.081691

Solvation input


CPCM Dielectric	-0.03728323Eh
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	-2050.67285406	Eh
Nuclear Repulsion	2692.49718701	Eh
Electronic Energy	-4743.17004108	Eh
One Electron Energy	-8160.41626284	Eh
Two Electron Energy	3417.24622176	Eh
Potential Energy	-4095.12444264	Eh
Kinetic Energy	2044.45158858	Eh
Virial Ratio	2.00304300
Dispersion correction	-0.023822151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38556	0.56288	-0.82268
y	42.82718	-41.56358	1.26360
z	-7.87998	6.79695	-1.08302
μ [Debye]			4.71873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67285406	Eh
Final Single Point Energy	-2050.69667621
CPCM Dielectric	-0.03728323	Eh
Nuclear Repulsion	2692.49718701	Eh
Dispersion correction	-0.023822151	Eh

Report data

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