Cypermethrin_theta_CONF147_gas

Title:	Cypermethrin_theta_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457526
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_theta_CONF147_gas
Cl	1.144701	-3.615039	-2.370612
Cl	3.878774	-4.494397	-2.093873
O	-1.039916	-0.388722	-1.014178
O	-1.452940	-1.807087	0.667512
O	-1.501545	4.141090	1.241031
N	-2.894060	0.659501	-3.554479
C	1.589732	-1.318100	1.275471
C	1.419457	-2.621661	0.568616
C	0.801902	-1.380336	-0.023820
C	0.889510	-1.106476	2.594489
C	2.916989	-0.604644	1.176783
C	2.554735	-3.279657	-0.114638
C	-0.666663	-1.250832	-0.047101
C	2.525854	-3.732639	-1.360657
C	-2.418967	-0.082525	-1.094171
C	-2.815451	1.023012	-0.140972
C	-2.663024	0.331059	-2.478523
C	-1.926171	2.052841	0.130116
C	-4.087263	1.027224	0.411165
C	-2.319509	3.087849	0.967347
C	-4.474043	2.077662	1.228954
C	-3.594928	3.108234	1.515255
C	-0.168575	3.912393	1.440804
C	0.270109	2.968232	2.361006
C	0.739562	4.688582	0.737869
C	1.630026	2.811606	2.576398
C	2.098237	4.522099	0.963683
C	2.549298	3.583059	1.878789
H	0.704731	-3.303496	1.023658
H	1.302441	-0.947682	-0.881981
H	0.653412	-0.051003	2.739031
H	1.547056	-1.413947	3.409659
H	-0.034706	-1.671482	2.682122
H	3.594464	-0.940725	1.964501
H	2.778903	0.471402	1.291523
H	3.412788	-0.771668	0.220072
H	3.471651	-3.423832	0.445111
H	-3.027343	-0.971211	-0.895357
H	-0.937794	2.058125	-0.312112
H	-4.774557	0.216762	0.204872
H	-5.465442	2.086847	1.661173
H	-3.886900	3.927050	2.159201
H	-0.445350	2.371053	2.912536
H	0.379749	5.419554	0.025898
H	1.972300	2.085921	3.302900
H	2.806427	5.129119	0.415502
H	3.609217	3.457494	2.054078

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	1.715058
Cl2	C14	1.717054
O3	C15	1.414898
O3	C13	1.348254
O4	C13	1.199301
O5	C23	1.367121
O5	C20	1.361354
N6	C17	1.148448
C7	C8	1.492618
C7	C10	1.508279
C7	C9	1.520759
C7	C11	1.510089
C8	H29	1.087564
C8	C9	1.507728
C8	C12	1.479409
C9	H30	1.083591
C9	C13	1.474448
C10	H31	1.091173
C10	H32	1.091516
C10	H33	1.086778
C11	H35	1.090921
C11	H36	1.090417
C11	H34	1.091981
C12	H37	1.083901
C12	C14	1.326118
C15	C16	1.512614
C15	C17	1.465280
C15	H38	1.095176
C16	C18	1.387392
C16	C19	1.386499
C18	C20	1.388133
C18	H39	1.082812
C19	H40	1.082487
C19	C21	1.386289
C20	C22	1.388277
C21	C22	1.384518
C21	H41	1.081559
C22	H42	1.081838
C23	C24	1.389480
C23	C25	1.386110
C24	H43	1.082908
C24	C26	1.385749
C25	C27	1.387338
C25	H44	1.081983
C26	C28	1.388113
C26	H45	1.082393
C27	H46	1.081901
C27	C28	1.386604
C28	H47	1.081629

Total SCF energy

	Value	Units
Total Energy	-2050.65844576	Eh
Nuclear Repulsion	2843.46854498	Eh
Electronic Energy	-4894.12699074	Eh
One Electron Energy	-8462.01185293	Eh
Two Electron Energy	3567.88486219	Eh
Potential Energy	-4095.20654019	Eh
Kinetic Energy	2044.54809443	Eh
Virial Ratio	2.00298861
Dispersion correction	-0.027225009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34276	1.26759	0.92483
y	23.62440	-23.43669	0.18771
z	28.68597	-26.84421	1.84176
μ [Debye]			5.26013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65844576	Eh
Final Single Point Energy	-2050.68567077
Nuclear Repulsion	2843.46854498	Eh
Dispersion correction	-0.027225009	Eh

Report data

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