Cypermethrin_theta_CONF24_gas

Title:	Cypermethrin_theta_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421614
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF24_gas
Cl	2.652978	-5.059680	0.709899
Cl	4.232591	-4.678886	-1.675757
O	-1.446287	-0.287518	-1.287802
O	-1.516688	-1.658963	0.482719
O	-1.644728	4.331459	0.786674
N	-3.732808	0.514309	-3.543488
C	1.535385	-0.928055	0.597102
C	1.381732	-2.292212	-0.010513
C	0.577821	-1.136644	-0.561401
C	1.010406	-0.720243	1.996496
C	2.764748	-0.106169	0.292492
C	2.427756	-2.887527	-0.856217
C	-0.883423	-1.093979	-0.363227
C	3.020203	-4.053320	-0.631810
C	-2.829428	-0.024229	-1.150894
C	-3.102241	1.138747	-0.221069
C	-3.317627	0.280627	-2.498431
C	-2.191267	2.179323	-0.118038
C	-4.300104	1.182682	0.478133
C	-2.488967	3.265772	0.693904
C	-4.591678	2.280565	1.271339
C	-3.688041	3.324291	1.388179
C	-0.322481	4.115120	1.051085
C	0.604516	4.874266	0.351884
C	0.092843	3.213433	2.023332
C	1.954714	4.734852	0.634514
C	1.446430	3.084404	2.294944
C	2.382887	3.838791	1.602964
H	0.815156	-2.992892	0.593128
H	0.909033	-0.721917	-1.507072
H	0.195848	-1.392604	2.252058
H	0.657275	0.303721	2.125604
H	1.816621	-0.887970	2.712478
H	3.108453	-0.216665	-0.735253
H	3.588201	-0.397069	0.946684
H	2.560033	0.952677	0.458206
H	2.750861	-2.341847	-1.734193
H	-3.360854	-0.911522	-0.790631
H	-1.261328	2.160227	-0.672338
H	-5.006288	0.365465	0.402563
H	-5.525626	2.319123	1.815112
H	-3.905108	4.182894	2.009383
H	0.263465	5.572006	-0.401408
H	-0.632820	2.629471	2.575596
H	2.675425	5.329685	0.089202
H	1.769034	2.392420	3.061963
H	3.436491	3.734535	1.823781

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	1.716915
Cl2	C14	1.717860
O3	C13	1.349827
O3	C15	1.414618
O4	C13	1.198272
O5	C23	1.365669
O5	C20	1.362731
N6	C17	1.148532
C7	C9	1.517421
C7	C8	1.501243
C7	C10	1.509004
C7	C11	1.509840
C8	C9	1.511651
C8	H29	1.084594
C8	C12	1.470980
C9	H30	1.084432
C9	C13	1.475238
C10	H33	1.091213
C10	H32	1.090813
C10	H31	1.086686
C11	H35	1.091176
C11	H34	1.089313
C11	H36	1.091111
C12	H37	1.083054
C12	C14	1.326810
C15	C17	1.465309
C15	H38	1.095213
C15	C16	1.513775
C16	C19	1.387692
C16	C18	1.386826
C18	H39	1.082774
C18	C20	1.388613
C19	H40	1.082705
C19	C21	1.385474
C20	C22	1.386802
C21	C22	1.385487
C21	H41	1.081404
C22	H42	1.081763
C23	C25	1.389531
C23	C24	1.387266
C24	C26	1.386489
C24	H43	1.081945
C25	H44	1.082864
C25	C27	1.386585
C26	C28	1.387138
C26	H45	1.081950
C27	H46	1.082235
C27	C28	1.387403
C28	H47	1.081532

Total SCF energy

	Value	Units
Total Energy	-2050.65990982	Eh
Nuclear Repulsion	2789.39058718	Eh
Electronic Energy	-4840.05049700	Eh
One Electron Energy	-8353.58603003	Eh
Two Electron Energy	3513.53553302	Eh
Potential Energy	-4095.19711944	Eh
Kinetic Energy	2044.53720962	Eh
Virial Ratio	2.00299466
Dispersion correction	-0.026407263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.53281	6.30484	0.77203
y	31.51510	-30.81098	0.70413
z	14.26903	-12.97478	1.29425
μ [Debye]			4.22804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65990982	Eh
Final Single Point Energy	-2050.68631708
Nuclear Repulsion	2789.39058718	Eh
Dispersion correction	-0.026407263	Eh

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