Cypermethrin_CONF37_gas

Title:	Cypermethrin_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456692
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_CONF37_gas
Cl	-2.268427	-5.292352	0.336426
Cl	-3.898761	-4.493672	2.577685
O	1.457531	-0.308531	0.882549
O	1.218713	-1.723993	-0.843858
O	1.634584	4.420939	-0.693014
N	4.108476	-0.657598	2.871588
C	-1.798417	-0.909272	-0.578708
C	-1.587747	-2.225450	0.106360
C	-0.686842	-1.051169	0.443833
C	-1.483787	-0.828092	-2.052551
C	-2.949088	-0.016172	-0.177660
C	-2.494874	-2.732781	1.143103
C	0.735674	-1.099426	0.057147
C	-2.833235	-4.004293	1.321002
C	2.840219	-0.170676	0.638162
C	3.184356	1.216044	0.128470
C	3.533340	-0.443425	1.900963
C	2.201964	2.174771	-0.051147
C	4.512606	1.509423	-0.156751
C	2.555468	3.431077	-0.532710
C	4.851386	2.769589	-0.616944
C	3.877020	3.735636	-0.815255
C	0.385261	4.107720	-1.148164
C	0.199078	3.320703	-2.278642
C	-0.701562	4.647355	-0.477545
C	-1.087579	3.078979	-2.733112
C	-1.983985	4.401043	-0.945564
C	-2.183711	3.614297	-2.070007
H	-1.117617	-2.982508	-0.510859
H	-0.871453	-0.560634	1.392771
H	-1.165412	0.180825	-2.320391
H	-2.384016	-1.055790	-2.625742
H	-0.708083	-1.522464	-2.363863
H	-2.747170	1.012026	-0.482540
H	-3.133391	-0.004398	0.895941
H	-3.869232	-0.337796	-0.668201
H	-2.925005	-2.021857	1.837581
H	3.172583	-0.916178	-0.092838
H	1.169171	1.962908	0.189230
H	5.283386	0.763048	-0.008662
H	5.885183	3.002189	-0.833361
H	4.134214	4.720589	-1.181155
H	1.050851	2.909743	-2.805469
H	-0.537555	5.260798	0.398532
H	-1.231667	2.477054	-3.620944
H	-2.830873	4.827061	-0.424124
H	-3.184918	3.427768	-2.434215

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	1.716827
Cl2	C14	1.718747
O3	C15	1.410870
O3	C13	1.351991
O4	C13	1.198007
O5	C20	1.361452
O5	C23	1.366044
N6	C17	1.148375
C7	C8	1.498674
C7	C10	1.509237
C7	C11	1.510798
C7	C9	1.517011
C8	C12	1.468026
C8	H29	1.084029
C8	C9	1.518043
C9	C13	1.474926
C9	H30	1.084061
C10	H33	1.086639
C10	H32	1.091241
C10	H31	1.091336
C11	H34	1.091290
C11	H35	1.089369
C11	H36	1.091209
C12	C14	1.327735
C12	H37	1.082924
C15	C16	1.516973
C15	C17	1.466109
C15	H38	1.095719
C16	C19	1.389845
C16	C18	1.384382
C18	H39	1.081355
C18	C20	1.391105
C19	H40	1.083101
C19	C21	1.383679
C20	C22	1.385311
C21	C22	1.386349
C21	H41	1.081515
C22	H42	1.081741
C23	C25	1.386405
C23	C24	1.389979
C24	H43	1.082567
C24	C26	1.385807
C25	H44	1.081999
C25	C27	1.387199
C26	H45	1.082276
C26	C28	1.388445
C27	H46	1.081947
C27	C28	1.386806
C28	H47	1.081599

Total SCF energy

	Value	Units
Total Energy	-2050.66032069	Eh
Nuclear Repulsion	2775.92864603	Eh
Electronic Energy	-4826.58896672	Eh
One Electron Energy	-8326.62304234	Eh
Two Electron Energy	3500.03407562	Eh
Potential Energy	-4095.18523475	Eh
Kinetic Energy	2044.52491406	Eh
Virial Ratio	2.00300090
Dispersion correction	-0.025564946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.32550	-3.35976	-1.03426
y	33.07669	-31.81996	1.25673
z	-18.97633	17.68459	-1.29174
μ [Debye]			5.28161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66032069	Eh
Final Single Point Energy	-2050.68588563
Nuclear Repulsion	2775.92864603	Eh
Dispersion correction	-0.025564946	Eh

Report data

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