Cypermethrin_zeta_CONF110_gas

Title:	Cypermethrin_zeta_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457892
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_zeta_CONF110_gas
Cl	-0.291218	0.263110	2.302890
Cl	-2.081951	1.437429	4.245082
O	2.020554	1.840918	-0.488580
O	0.334225	0.957172	-1.661088
O	0.721826	-3.620967	-0.571245
N	3.164763	0.546858	-3.476879
C	-1.321923	3.391311	-0.565557
C	-1.514289	2.186394	0.287936
C	-0.107248	2.652169	-0.035062
C	-1.701077	3.312145	-2.024179
C	-1.547937	4.756014	0.041249
C	-1.988084	2.235635	1.687088
C	0.723606	1.735634	-0.836795
C	-1.518785	1.421661	2.624452
C	2.894810	0.792938	-0.890050
C	2.558732	-0.491883	-0.169777
C	2.988120	0.653106	-2.346920
C	1.826215	-1.503037	-0.770881
C	2.938828	-0.601847	1.164397
C	1.446472	-2.609364	-0.020915
C	2.578318	-1.721591	1.893994
C	1.818860	-2.724145	1.309752
C	-0.390135	-3.312142	-1.307277
C	-1.230686	-2.258710	-0.970444
C	-0.677654	-4.124924	-2.393854
C	-2.359149	-2.021666	-1.738946
C	-1.815852	-3.881055	-3.146240
C	-2.659036	-2.827357	-2.826921
H	-1.802526	1.288026	-0.253464
H	0.423241	3.154125	0.765566
H	-1.099804	4.002570	-2.617433
H	-2.747193	3.598640	-2.144774
H	-1.576312	2.316785	-2.442553
H	-2.602418	5.032427	-0.016563
H	-0.979700	5.512327	-0.501401
H	-1.246829	4.807064	1.088130
H	-2.766589	2.936436	1.964235
H	3.877419	1.137782	-0.558814
H	1.531891	-1.427531	-1.809853
H	3.510335	0.188216	1.635602
H	2.876512	-1.810039	2.930030
H	1.514177	-3.593872	1.876467
H	-1.010554	-1.622737	-0.122696
H	-0.010088	-4.939122	-2.642826
H	-3.010737	-1.197647	-1.479120
H	-2.036832	-4.515219	-3.994613
H	-3.540954	-2.634916	-3.422471

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	1.718302
Cl2	C14	1.715764
O3	C15	1.422591
O3	C13	1.347001
O4	C13	1.198783
O5	C20	1.360631
O5	C23	1.368785
N6	C17	1.148607
C7	C8	1.489053
C7	C10	1.509173
C7	C11	1.510533
C7	C9	1.517627
C8	C12	1.478016
C8	H29	1.087777
C8	C9	1.516917
C9	H30	1.083690
C9	C13	1.474154
C10	H33	1.086897
C10	H32	1.091321
C10	H31	1.090947
C11	H35	1.090583
C11	H36	1.090519
C11	H34	1.091639
C12	H37	1.083514
C12	C14	1.327195
C15	C16	1.510797
C15	H38	1.092774
C15	C17	1.466537
C16	C18	1.385763
C16	C19	1.391612
C18	C20	1.389465
C18	H39	1.082493
C19	C21	1.384235
C19	H40	1.082984
C20	C22	1.386550
C21	H41	1.081718
C21	C22	1.386806
C22	H42	1.081861
C23	C25	1.387059
C23	C24	1.389137
C24	H43	1.082403
C24	C26	1.385718
C25	H44	1.081919
C25	C27	1.386020
C26	H45	1.082166
C26	C28	1.386636
C27	H46	1.082004
C27	C28	1.386796
C28	H47	1.081431

Total SCF energy

	Value	Units
Total Energy	-2050.65447422	Eh
Nuclear Repulsion	2971.55428222	Eh
Electronic Energy	-5022.20875644	Eh
One Electron Energy	-8718.85548943	Eh
Two Electron Energy	3696.64673299	Eh
Potential Energy	-4095.20324546	Eh
Kinetic Energy	2044.54877124	Eh
Virial Ratio	2.00298633
Dispersion correction	-0.029468659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.15044	6.51729	-0.63315
y	8.90177	-7.86175	1.04002
z	-19.70540	21.04685	1.34144
μ [Debye]			4.60479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65447422	Eh
Final Single Point Energy	-2050.68394288
Nuclear Repulsion	2971.55428222	Eh
Dispersion correction	-0.029468659	Eh

Report data

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