Cypermethrin_beta_CONF16_gas

Title:	Cypermethrin_beta_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457032
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_beta_CONF16_gas
Cl	-3.574543	-0.409397	2.385895
Cl	-4.945116	0.455350	-0.001199
O	1.833910	-1.666097	-0.987101
O	1.301364	-1.911128	1.173075
O	2.048153	3.334348	-0.390696
N	4.611894	-1.927929	-2.760763
C	-1.287264	-3.197013	-0.093316
C	-1.583679	-1.811508	0.404245
C	-0.401335	-2.039502	-0.511534
C	-0.807588	-4.218027	0.908941
C	-2.146130	-3.795718	-1.182037
C	-2.732143	-1.041200	-0.090845
C	0.965273	-1.870856	0.023689
C	-3.629454	-0.426148	0.668102
C	3.184220	-1.440810	-0.626946
C	3.438906	-0.030693	-0.138834
C	3.967187	-1.713052	-1.834790
C	2.600591	1.003319	-0.518768
C	4.539987	0.216365	0.669169
C	2.849598	2.288692	-0.053600
C	4.800199	1.509152	1.092690
C	3.953578	2.549244	0.744168
C	0.691847	3.151887	-0.396099
C	0.043844	2.455426	0.617395
C	-0.029062	3.729822	-1.429197
C	-1.335975	2.336561	0.583645
C	-1.411008	3.609450	-1.445135
C	-2.069474	2.909303	-0.446007
H	-1.319543	-1.641889	1.442007
H	-0.515551	-1.725447	-1.543116
H	-0.183250	-4.971694	0.425828
H	-1.667158	-4.731793	1.341891
H	-0.237660	-3.782509	1.725565
H	-1.612661	-4.605401	-1.681358
H	-2.431157	-3.076125	-1.948150
H	-3.062910	-4.210112	-0.760231
H	-2.872579	-0.959808	-1.161410
H	3.500507	-2.149444	0.146474
H	1.750691	0.822102	-1.163934
H	5.191418	-0.594644	0.969807
H	5.657953	1.706985	1.721152
H	4.136879	3.557480	1.090548
H	0.607330	2.012402	1.428652
H	0.492100	4.271157	-2.207615
H	-1.839139	1.799352	1.376314
H	-1.973662	4.062688	-2.250546
H	-3.145813	2.810243	-0.464904

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	1.718752
Cl2	C14	1.719293
O3	C15	1.415557
O3	C13	1.348389
O4	C13	1.198193
O5	C23	1.368535
O5	C20	1.359906
N6	C17	1.148584
C7	C9	1.516446
C7	C10	1.508999
C7	C8	1.501683
C7	C11	1.510434
C8	H29	1.084199
C8	C9	1.512802
C8	C12	1.468829
C9	H30	1.084360
C9	C13	1.477336
C10	H31	1.091426
C10	H33	1.086908
C10	H32	1.090991
C11	H34	1.090641
C11	H35	1.089029
C11	H36	1.090930
C12	C14	1.326445
C12	H37	1.082800
C15	C16	1.513786
C15	C17	1.464937
C15	H38	1.095618
C16	C18	1.384306
C16	C19	1.387907
C18	C20	1.389449
C18	H39	1.082316
C19	H40	1.082812
C19	C21	1.385055
C20	C22	1.386756
C21	H41	1.081593
C21	C22	1.385650
C22	H42	1.081720
C23	C24	1.390013
C23	C25	1.386005
C24	H43	1.082555
C24	C26	1.385341
C25	H44	1.081937
C25	C27	1.387270
C26	H45	1.081708
C26	C28	1.387890
C27	C28	1.386377
C27	H46	1.081985
C28	H47	1.081053

Total SCF energy

	Value	Units
Total Energy	-2050.66065907	Eh
Nuclear Repulsion	2882.52289408	Eh
Electronic Energy	-4933.18355314	Eh
One Electron Energy	-8540.00711692	Eh
Two Electron Energy	3606.82356378	Eh
Potential Energy	-4095.20081859	Eh
Kinetic Energy	2044.54015953	Eh
Virial Ratio	2.00299358
Dispersion correction	-0.027676780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.64293	-12.50408	-0.86115
y	-11.11955	10.75180	-0.36775
z	-4.79829	5.29849	0.50021
μ [Debye]			2.69840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66065907	Eh
Final Single Point Energy	-2050.68833585
Nuclear Repulsion	2882.52289408	Eh
Dispersion correction	-0.027676780	Eh

Report data

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