Cypermethrin_theta_CONF189_gas

Title:	Cypermethrin_theta_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457543
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_CONF189_gas
Cl	2.362168	-5.631782	1.547798
Cl	1.688001	-7.399846	-0.627783
O	-1.308983	-0.933573	-0.771854
O	0.170135	-0.997739	0.905935
O	-0.243374	4.255298	1.600388
N	-4.491013	-0.060688	-0.963882
C	1.987372	-2.264262	-1.324362
C	1.469701	-3.336595	-0.411249
C	0.500423	-2.355940	-1.039886
C	2.824029	-1.164872	-0.716452
C	2.412090	-2.617463	-2.729868
C	1.418782	-4.747984	-0.814271
C	-0.185718	-1.375008	-0.175346
C	1.775669	-5.779977	-0.059034
C	-2.035453	0.074309	-0.080982
C	-1.465197	1.449926	-0.330846
C	-3.408035	-0.014085	-0.584710
C	-1.103230	2.249240	0.740670
C	-1.328666	1.915585	-1.633312
C	-0.610759	3.527845	0.511959
C	-0.824674	3.186310	-1.849384
C	-0.464572	3.999764	-0.785935
C	-0.454890	5.607151	1.604126
C	0.581673	6.422599	2.030475
C	-1.681662	6.151333	1.244130
C	0.385930	7.794231	2.101023
C	-1.860271	7.523897	1.310532
C	-0.830926	8.350915	1.737272
H	1.661035	-3.160067	0.641036
H	-0.102624	-2.724111	-1.862242
H	3.877259	-1.446134	-0.760121
H	2.577190	-0.965177	0.322730
H	2.707212	-0.234380	-1.274690
H	3.419980	-3.035048	-2.730580
H	2.421000	-1.724016	-3.355587
H	1.754496	-3.340774	-3.210428
H	1.063041	-4.982739	-1.809870
H	-2.054461	-0.131005	0.994050
H	-1.194929	1.889204	1.757713
H	-1.621261	1.297169	-2.472014
H	-0.711854	3.555676	-2.859729
H	-0.073705	4.992274	-0.968507
H	1.528971	5.980506	2.310096
H	-2.492192	5.510849	0.920359
H	1.194510	8.429784	2.436821
H	-2.816146	7.947491	1.031869
H	-0.978511	9.421117	1.789327

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	1.716931
Cl2	C14	1.719051
O3	C15	1.421580
O3	C13	1.346258
O4	C13	1.199221
O5	C23	1.368305
O5	C20	1.359720
N6	C17	1.148383
C7	C10	1.509373
C7	C11	1.510160
C7	C9	1.516690
C7	C8	1.500552
C8	C12	1.468686
C8	H29	1.084009
C8	C9	1.515377
C9	H30	1.084198
C9	C13	1.476633
C10	H32	1.086603
C10	H33	1.091371
C10	H31	1.091013
C11	H36	1.089287
C11	H34	1.090972
C11	H35	1.090803
C12	C14	1.327690
C12	H37	1.082995
C15	C16	1.509949
C15	H38	1.094627
C15	C17	1.464765
C16	C18	1.384944
C16	C19	1.389927
C18	H39	1.082779
C18	C20	1.389125
C19	C21	1.383993
C19	H40	1.082345
C20	C22	1.388743
C21	H41	1.081645
C21	C22	1.386472
C22	H42	1.082213
C23	C25	1.389497
C23	C24	1.386071
C24	H43	1.082131
C24	C26	1.387324
C25	C27	1.385728
C25	H44	1.082592
C26	H45	1.081892
C26	C28	1.386705
C27	C28	1.387666
C27	H46	1.082027
C28	H47	1.081584

Total SCF energy

	Value	Units
Total Energy	-2050.66115369	Eh
Nuclear Repulsion	2642.15108158	Eh
Electronic Energy	-4692.81223527	Eh
One Electron Energy	-8059.52624527	Eh
Two Electron Energy	3366.71400999	Eh
Potential Energy	-4095.19157233	Eh
Kinetic Energy	2044.53041864	Eh
Virial Ratio	2.00299860
Dispersion correction	-0.022819590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.80901	-1.55947	1.24953
y	42.48563	-41.30066	1.18496
z	-10.57688	9.83465	-0.74223
μ [Debye]			4.76638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66115369	Eh
Final Single Point Energy	-2050.68397328
Nuclear Repulsion	2642.15108158	Eh
Dispersion correction	-0.022819590	Eh

Report data

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