Cypermethrin_CONF174_gas

Title:	Cypermethrin_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456635
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_CONF174_gas
Cl	-0.739543	-2.121146	3.563037
Cl	-3.491872	-2.974782	3.663009
O	1.199418	-1.389848	-0.530023
O	-0.224038	-0.444484	-1.971085
O	0.799645	4.429521	-0.555994
N	4.414662	-1.132013	0.164412
C	-0.671295	-3.838832	-0.691869
C	-0.838006	-3.060394	0.576930
C	-0.942917	-2.350182	-0.763982
C	0.693436	-4.405817	-1.003321
C	-1.791747	-4.724847	-1.185201
C	-2.023275	-3.164378	1.437405
C	0.018774	-1.303143	-1.170437
C	-2.071308	-2.800083	2.713214
C	2.097442	-0.303062	-0.712306
C	1.631569	0.918177	0.043214
C	3.390373	-0.779284	-0.216380
C	1.459308	2.111000	-0.637976
C	1.339363	0.824148	1.398134
C	0.975798	3.223117	0.040779
C	0.872372	1.943164	2.066426
C	0.682489	3.140086	1.394698
C	0.430689	4.515282	-1.869598
C	1.011346	5.528059	-2.618865
C	-0.523068	3.675652	-2.432571
C	0.631307	5.704004	-3.940383
C	-0.883501	3.856318	-3.759035
C	-0.312834	4.868019	-4.517517
H	0.086274	-2.873032	1.109502
H	-1.943206	-2.094112	-1.093949
H	0.763686	-5.420379	-0.608215
H	1.509461	-3.832489	-0.571636
H	0.852174	-4.461457	-2.081581
H	-1.780289	-5.684516	-0.665951
H	-1.672113	-4.922069	-2.251181
H	-2.779723	-4.284902	-1.052202
H	-2.937300	-3.564756	1.017049
H	2.209216	-0.065513	-1.775205
H	1.678820	2.166089	-1.696710
H	1.464822	-0.111796	1.927203
H	0.638551	1.881191	3.120562
H	0.304606	4.012476	1.911132
H	1.750374	6.172799	-2.161609
H	-0.977887	2.883142	-1.852027
H	1.083348	6.496449	-4.522121
H	-1.621982	3.198695	-4.197889
H	-0.602629	5.003639	-5.550589

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	1.719521
Cl2	C14	1.717740
O3	C15	1.421541
O3	C13	1.345945
O4	C13	1.198870
O5	C23	1.367128
O5	C20	1.357416
N6	C17	1.148298
C7	C9	1.514945
C7	C8	1.497868
C7	C11	1.511229
C7	C10	1.510286
C8	C9	1.521004
C8	H29	1.083066
C8	C12	1.468364
C9	H30	1.083987
C9	C13	1.478630
C10	H32	1.086717
C10	H33	1.091301
C10	H31	1.091045
C11	H34	1.091200
C11	H36	1.089650
C11	H35	1.090652
C12	C14	1.327670
C12	H37	1.082794
C15	C16	1.509726
C15	H38	1.094841
C15	C17	1.464377
C16	C18	1.384384
C16	C19	1.389257
C18	C20	1.389710
C18	H39	1.082653
C19	H40	1.082426
C19	C21	1.384519
C20	C22	1.387812
C21	C22	1.385603
C21	H41	1.081534
C22	H42	1.081926
C23	C24	1.387185
C23	C25	1.389809
C24	C26	1.386289
C24	H43	1.082098
C25	C27	1.386383
C25	H44	1.082573
C26	H45	1.082002
C26	C28	1.386851
C27	H46	1.081857
C27	C28	1.387262
C28	H47	1.081486

Total SCF energy

	Value	Units
Total Energy	-2050.65764040	Eh
Nuclear Repulsion	2787.49809758	Eh
Electronic Energy	-4838.15573798	Eh
One Electron Energy	-8350.16951044	Eh
Two Electron Energy	3512.01377246	Eh
Potential Energy	-4095.19285128	Eh
Kinetic Energy	2044.53521088	Eh
Virial Ratio	2.00299453
Dispersion correction	-0.025192196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.86357	-5.07896	-1.21538
y	1.61924	-2.05042	-0.43118
z	-29.36963	28.60950	-0.76013
μ [Debye]			3.80495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6576404	Eh
Final Single Point Energy	-2050.6828326
Nuclear Repulsion	2787.49809758	Eh
Dispersion correction	-0.025192196	Eh

Report data

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