Cypermethrin_CONF30_gas

Title:	Cypermethrin_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456678
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_CONF30_gas
Cl	-2.057235	0.307795	-0.474046
Cl	-4.451566	-0.939759	-1.507134
O	2.070000	-1.697588	-0.824257
O	1.442245	-1.473338	1.310348
O	0.759430	3.150366	-1.161467
N	4.804803	-2.247064	1.133371
C	-0.551028	-3.783792	0.559711
C	-1.273651	-2.482066	0.518601
C	0.028258	-2.630064	-0.245151
C	0.085241	-4.217032	1.857984
C	-1.070216	-4.939149	-0.263010
C	-2.538805	-2.307864	-0.226428
C	1.213379	-1.880363	0.207863
C	-2.957982	-1.133798	-0.681045
C	3.257893	-0.981605	-0.553576
C	3.029930	0.475050	-0.201656
C	4.092629	-1.687916	0.427120
C	1.978935	1.152396	-0.808128
C	3.889759	1.156007	0.647402
C	1.795542	2.500253	-0.552719
C	3.704565	2.511177	0.879714
C	2.656740	3.192684	0.285499
C	-0.390344	3.351763	-0.456449
C	-1.392408	4.059028	-1.112852
C	-0.593855	2.882688	0.835491
C	-2.594566	4.296991	-0.471732
C	-1.806488	3.135660	1.464407
C	-2.810046	3.839640	0.822006
H	-1.181543	-1.873280	1.414311
H	-0.054660	-2.732983	-1.320853
H	-0.632239	-4.804605	2.433468
H	0.402595	-3.382259	2.477339
H	0.956409	-4.847938	1.674628
H	-1.860510	-5.469053	0.272739
H	-0.269937	-5.654303	-0.458019
H	-1.471272	-4.627893	-1.227965
H	-3.175357	-3.168257	-0.393338
H	3.805102	-1.023306	-1.500521
H	1.288730	0.649048	-1.473531
H	4.702423	0.637948	1.139394
H	4.380049	3.036367	1.541348
H	2.500576	4.247414	0.470495
H	-1.220585	4.412851	-2.120973
H	0.168313	2.316937	1.354494
H	-3.370653	4.844942	-0.989690
H	-1.962001	2.762562	2.468070
H	-3.752235	4.026651	1.318413

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	1.712421
Cl2	C14	1.717809
O3	C15	1.413149
O3	C13	1.353690
O4	C13	1.197298
O5	C20	1.366290
O5	C23	1.363668
N6	C17	1.148316
C7	C8	1.489418
C7	C11	1.510389
C7	C10	1.509320
C7	C9	1.521336
C8	C12	1.478523
C8	H29	1.086923
C8	C9	1.516637
C9	H30	1.083791
C9	C13	1.473698
C10	H33	1.091144
C10	H32	1.086812
C10	H31	1.091422
C11	H36	1.090351
C11	H35	1.090835
C11	H34	1.091966
C12	C14	1.326958
C12	H37	1.083205
C15	C16	1.515803
C15	C17	1.468817
C15	H38	1.094478
C16	C18	1.389675
C16	C19	1.387050
C18	C20	1.384047
C18	H39	1.082822
C19	H40	1.082065
C19	C21	1.387354
C20	C22	1.386987
C21	H41	1.081602
C21	C22	1.384009
C22	H42	1.082158
C23	C25	1.389445
C23	C24	1.391122
C24	H43	1.082138
C24	C26	1.383056
C25	C27	1.389248
C25	H44	1.081822
C26	H45	1.082054
C26	C28	1.389014
C27	H46	1.082001
C27	C28	1.383978
C28	H47	1.081255

Total SCF energy

	Value	Units
Total Energy	-2050.65611983	Eh
Nuclear Repulsion	2927.71451445	Eh
Electronic Energy	-4978.37063428	Eh
One Electron Energy	-8631.25044319	Eh
Two Electron Energy	3652.87980891	Eh
Potential Energy	-4095.19622828	Eh
Kinetic Energy	2044.54010845	Eh
Virial Ratio	2.00299139
Dispersion correction	-0.027770759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.22511	-9.01741	-0.79230
y	-9.63855	9.51229	-0.12626
z	10.12962	-10.69490	-0.56528
μ [Debye]			2.49462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65611983	Eh
Final Single Point Energy	-2050.68389059
Nuclear Repulsion	2927.71451445	Eh
Dispersion correction	-0.027770759	Eh

Report data

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