Cypermethrin_beta_CONF234_gas

Title:	Cypermethrin_beta_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457062
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_CONF234_gas
Cl	-3.574995	-3.742480	2.451015
Cl	-5.590242	-2.381851	0.900042
O	1.227392	-1.260323	-1.366404
O	1.140037	-2.308721	0.610409
O	0.827344	3.838089	-0.773083
N	3.792335	-0.306535	-3.241194
C	-1.056026	-3.937796	-1.015634
C	-1.665062	-3.086747	0.062208
C	-0.698393	-2.466876	-0.917567
C	-0.062018	-4.995587	-0.604815
C	-1.890885	-4.335515	-2.208872
C	-3.078097	-2.678774	0.032522
C	0.628799	-2.028358	-0.438052
C	-3.957459	-2.908013	1.000105
C	2.488064	-0.703312	-1.012860
C	2.317864	0.584423	-0.246941
C	3.201431	-0.486063	-2.272942
C	1.688856	1.662931	-0.856000
C	2.763852	0.680592	1.061414
C	1.503105	2.838034	-0.147596
C	2.582036	1.866582	1.758254
C	1.952068	2.946482	1.165431
C	1.212135	5.137370	-0.592929
C	2.545535	5.522467	-0.651029
C	0.211916	6.079464	-0.407228
C	2.869088	6.863832	-0.518533
C	0.549871	7.418592	-0.285045
C	1.877166	7.816463	-0.335384
H	-1.253208	-3.254244	1.051266
H	-1.116395	-1.842917	-1.700113
H	0.496861	-4.731757	0.289936
H	0.653432	-5.186681	-1.407005
H	-0.586202	-5.930703	-0.402218
H	-2.493611	-5.214734	-1.976484
H	-1.248611	-4.584103	-3.054884
H	-2.569995	-3.549017	-2.535379
H	-3.443366	-2.145062	-0.836340
H	3.070234	-1.413490	-0.417672
H	1.342262	1.603350	-1.880780
H	3.238038	-0.166259	1.539294
H	2.923832	1.947162	2.781177
H	1.805824	3.863996	1.720531
H	3.323711	4.786571	-0.809030
H	-0.821138	5.760282	-0.367053
H	3.906944	7.165265	-0.569127
H	-0.231965	8.152863	-0.143172
H	2.137401	8.861509	-0.237366

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	1.716902
Cl2	C14	1.718383
O3	C15	1.422866
O3	C13	1.345373
O4	C13	1.199683
O5	C23	1.366986
O5	C20	1.359411
N6	C17	1.148438
C7	C8	1.502316
C7	C10	1.508558
C7	C11	1.509631
C7	C9	1.516946
C8	C12	1.471051
C8	C9	1.509519
C8	H29	1.084396
C9	C13	1.477725
C9	H30	1.084633
C10	H33	1.090989
C10	H31	1.087443
C10	H32	1.091739
C11	H35	1.090893
C11	H36	1.089209
C11	H34	1.091013
C12	C14	1.327420
C12	H37	1.083139
C15	C17	1.464205
C15	C16	1.507933
C15	H38	1.094314
C16	C18	1.389166
C16	C19	1.385621
C18	H39	1.083444
C18	C20	1.384632
C19	C21	1.387521
C19	H40	1.081840
C20	C22	1.391894
C21	C22	1.383648
C21	H41	1.081522
C22	H42	1.082292
C23	C24	1.389112
C23	C25	1.386529
C24	C26	1.386182
C24	H43	1.082620
C25	H44	1.081985
C25	C27	1.386509
C26	C28	1.387429
C26	H45	1.081927
C27	H46	1.081919
C27	C28	1.386560
C28	H47	1.081412

Total SCF energy

	Value	Units
Total Energy	-2050.66142776	Eh
Nuclear Repulsion	2659.82885001	Eh
Electronic Energy	-4710.49027777	Eh
One Electron Energy	-8094.97338384	Eh
Two Electron Energy	3384.48310606	Eh
Potential Energy	-4095.20137953	Eh
Kinetic Energy	2044.53995177	Eh
Virial Ratio	2.00299406
Dispersion correction	-0.022715098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.65118	-21.94812	-0.29694
y	10.31030	-10.04645	0.26385
z	-11.13856	11.69943	0.56087
μ [Debye]			1.74695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66142776	Eh
Final Single Point Energy	-2050.68414286
Nuclear Repulsion	2659.82885001	Eh
Dispersion correction	-0.022715098	Eh

Report data

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