Cypermethrin_CONF183_gas

Title:	Cypermethrin_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456641
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_CONF183_gas
Cl	-0.147797	-6.677274	0.751278
Cl	-2.399086	-6.677020	2.554309
O	0.432973	-0.387294	1.132065
O	1.383314	-1.855460	-0.268384
O	-0.213706	4.577427	-0.629855
N	1.831440	1.519734	3.452007
C	-1.584524	-2.730533	-0.744823
C	-0.933375	-3.676949	0.219652
C	-0.868986	-2.183006	0.474361
C	-0.979366	-2.597098	-2.121711
C	-3.087086	-2.578317	-0.750143
C	-1.704113	-4.516149	1.145857
C	0.435068	-1.499151	0.376760
C	-1.443778	-5.784641	1.438361
C	1.604620	0.423591	1.091955
C	1.500879	1.454840	-0.004107
C	1.717629	1.033482	2.417988
C	0.723621	2.591088	0.176419
C	2.153240	1.237750	-1.210059
C	0.597510	3.510416	-0.853348
C	2.018016	2.163643	-2.233534
C	1.243000	3.298726	-2.067053
C	0.101987	5.800409	-1.152257
C	1.389803	6.318135	-1.086548
C	-0.930918	6.542407	-1.704974
C	1.636050	7.586392	-1.588532
C	-0.671967	7.813966	-2.193361
C	0.610824	8.338724	-2.143879
H	-0.003847	-4.108486	-0.133644
H	-1.516731	-1.794530	1.252116
H	0.089308	-2.792368	-2.140920
H	-1.145849	-1.595084	-2.520933
H	-1.459985	-3.306330	-2.797222
H	-3.366966	-1.633714	-1.218347
H	-3.526670	-2.586072	0.246647
H	-3.549493	-3.384240	-1.322043
H	-2.553578	-4.073069	1.650801
H	2.492189	-0.196140	0.933742
H	0.218610	2.780782	1.116012
H	2.752424	0.348971	-1.353621
H	2.519524	1.997640	-3.177460
H	1.141865	4.012169	-2.874567
H	2.191791	5.742796	-0.641634
H	-1.928678	6.125014	-1.740519
H	2.638410	7.990702	-1.536070
H	-1.479652	8.393656	-2.620278
H	0.810175	9.328991	-2.529999

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	1.717103
Cl2	C14	1.718806
O3	C13	1.344141
O3	C15	1.425447
O4	C13	1.200974
O5	C23	1.366840
O5	C20	1.358872
N6	C17	1.148298
C7	C10	1.509914
C7	C8	1.499970
C7	C11	1.510262
C7	C9	1.515978
C8	C12	1.468383
C8	H29	1.084004
C8	C9	1.516868
C9	H30	1.084154
C9	C13	1.475717
C10	H32	1.091388
C10	H33	1.091018
C10	H31	1.086537
C11	H34	1.090790
C11	H35	1.089442
C11	H36	1.091055
C12	C14	1.327556
C12	H37	1.082995
C15	C17	1.463934
C15	H38	1.094019
C15	C16	1.508505
C16	C19	1.388173
C16	C18	1.388445
C18	C20	1.386177
C18	H39	1.083446
C19	C21	1.386746
C19	H40	1.081462
C20	C22	1.390881
C21	C22	1.384478
C21	H41	1.081695
C22	H42	1.082270
C23	C24	1.389542
C23	C25	1.386705
C24	H43	1.082658
C24	C26	1.386038
C25	C27	1.386521
C25	H44	1.082130
C26	H45	1.082102
C26	C28	1.387625
C27	H46	1.081968
C27	C28	1.386857
C28	H47	1.081415

Total SCF energy

	Value	Units
Total Energy	-2050.66193001	Eh
Nuclear Repulsion	2638.22979282	Eh
Electronic Energy	-4688.89172283	Eh
One Electron Energy	-8051.67850985	Eh
Two Electron Energy	3362.78678702	Eh
Potential Energy	-4095.19418987	Eh
Kinetic Energy	2044.53225986	Eh
Virial Ratio	2.00299808
Dispersion correction	-0.022681582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78826	1.20589	-0.58237
y	37.99375	-37.36914	0.62462
z	-24.40436	22.54792	-1.85645
μ [Debye]			5.19404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66193001	Eh
Final Single Point Energy	-2050.68461159
Nuclear Repulsion	2638.22979282	Eh
Dispersion correction	-0.022681582	Eh

Report data

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