Cypermethrin_theta_CONF196_gas

Title:	Cypermethrin_theta_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457544
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_CONF196_gas
Cl	-0.055840	-6.489303	-1.059497
Cl	2.554717	-6.601765	-2.282130
O	-0.447065	-0.368799	-1.171646
O	-1.539539	-1.844340	0.107722
O	0.157644	3.996357	1.523974
N	-1.444637	1.810846	-3.452297
C	1.368270	-2.669170	0.946101
C	0.846108	-3.636037	-0.073624
C	0.792900	-2.144313	-0.354486
C	0.603931	-2.529869	2.240262
C	2.857905	-2.491211	1.123311
C	1.730662	-4.480187	-0.885282
C	-0.523364	-1.480472	-0.416738
C	1.439896	-5.692867	-1.339995
C	-1.623406	0.426572	-1.243364
C	-1.741571	1.333900	-0.043710
C	-1.507961	1.195430	-2.484843
C	-0.760324	2.292023	0.186770
C	-2.806368	1.199976	0.832307
C	-0.852406	3.111016	1.297532
C	-2.895189	2.036446	1.936986
C	-1.924058	2.991953	2.177127
C	-0.135448	5.319189	1.697776
C	0.724313	6.050956	2.505316
C	-1.207742	5.937315	1.067028
C	0.510657	7.408892	2.676554
C	-1.412460	7.295974	1.255015
C	-0.559583	8.038297	2.057204
H	-0.115639	-4.071600	0.171649
H	1.521797	-1.755718	-1.056466
H	1.004616	-3.231239	2.973886
H	-0.458061	-2.732863	2.133089
H	0.714704	-1.524007	2.648998
H	3.407249	-2.487595	0.182553
H	3.267800	-3.288921	1.744857
H	3.066038	-1.542052	1.618966
H	2.707263	-4.093857	-1.148054
H	-2.513840	-0.205249	-1.319939
H	0.075508	2.412399	-0.492053
H	-3.557616	0.440036	0.663361
H	-3.723823	1.933019	2.624265
H	-1.990938	3.637846	3.043264
H	1.556422	5.554112	2.986532
H	-1.873143	5.373788	0.425826
H	1.184846	7.976862	3.303883
H	-2.245758	7.776265	0.759467
H	-0.724705	9.098007	2.195247

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	1.717619
Cl2	C14	1.719459
O3	C13	1.345929
O3	C15	1.421808
O4	C13	1.200029
O5	C23	1.366014
O5	C20	1.362096
N6	C17	1.148353
C7	C11	1.510657
C7	C8	1.499108
C7	C10	1.509461
C7	C9	1.515933
C8	H29	1.083896
C8	C12	1.467588
C8	C9	1.518866
C9	H30	1.084008
C9	C13	1.475504
C10	H31	1.091179
C10	H33	1.091373
C10	H32	1.086517
C11	H36	1.090824
C11	H34	1.089412
C11	H35	1.091180
C12	H37	1.082612
C12	C14	1.327366
C15	C17	1.464835
C15	H38	1.094502
C15	C16	1.508767
C16	C19	1.385328
C16	C18	1.390671
C18	C20	1.383120
C18	H39	1.083470
C19	H40	1.081862
C19	C21	1.388484
C20	C22	1.391510
C21	H41	1.081519
C21	C22	1.383386
C22	H42	1.082517
C23	C24	1.388090
C23	C25	1.389150
C24	H43	1.082048
C24	C26	1.385266
C25	C27	1.386796
C25	H44	1.082341
C26	H45	1.081972
C26	C28	1.387501
C27	H46	1.081958
C27	C28	1.386344
C28	H47	1.081345

Total SCF energy

	Value	Units
Total Energy	-2050.66150009	Eh
Nuclear Repulsion	2658.35140831	Eh
Electronic Energy	-4709.01290839	Eh
One Electron Energy	-8091.91953655	Eh
Two Electron Energy	3382.90662815	Eh
Potential Energy	-4095.19839838	Eh
Kinetic Energy	2044.53689829	Eh
Virial Ratio	2.00299559
Dispersion correction	-0.022889202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54044	0.76925	0.22881
y	37.01014	-36.63997	0.37017
z	24.79488	-23.07047	1.72440
μ [Debye]			4.52050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66150009	Eh
Final Single Point Energy	-2050.68438929
Nuclear Repulsion	2658.35140831	Eh
Dispersion correction	-0.022889202	Eh

Report data

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