Cypermethrin_CONF386_gas

Title:	Cypermethrin_CONF386_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456702
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_CONF386_gas
Cl	-1.836501	-1.616466	2.276534
Cl	-4.579406	-2.393384	1.810884
O	1.311842	-0.834075	-0.143031
O	1.746957	-2.928490	0.514436
O	1.608589	4.261162	-0.871192
N	2.142095	-0.048218	3.014805
C	-0.664131	-3.627443	-1.393355
C	-1.115432	-3.574525	0.025647
C	-0.338514	-2.409283	-0.545018
C	0.409886	-4.614262	-1.778440
C	-1.679765	-3.384841	-2.484482
C	-2.534455	-3.391405	0.400983
C	1.004891	-2.138821	-0.000385
C	-2.930032	-2.574101	1.368106
C	2.522762	-0.388453	0.447698
C	2.922531	0.908727	-0.206039
C	2.309616	-0.206206	1.889565
C	2.030158	1.974265	-0.225223
C	4.179180	1.029161	-0.776556
C	2.404120	3.162069	-0.835963
C	4.547909	2.229041	-1.369595
C	3.665708	3.291526	-1.409320
C	0.246538	4.136486	-0.865334
C	-0.413570	3.286943	-1.744093
C	-0.466766	4.941169	0.008965
C	-1.798881	3.246821	-1.735064
C	-1.852858	4.899074	-0.000788
C	-2.524319	4.050417	-0.867248
H	-0.540858	-4.188136	0.715632
H	-0.909391	-1.519293	-0.782561
H	0.981025	-4.252082	-2.634797
H	-0.050307	-5.560400	-2.068090
H	1.108079	-4.818416	-0.970677
H	-2.197835	-4.310975	-2.741019
H	-1.190046	-3.020488	-3.388475
H	-2.433516	-2.650982	-2.197923
H	-3.291763	-3.971774	-0.112885
H	3.315827	-1.130877	0.320438
H	1.056301	1.878876	0.239162
H	4.870218	0.196154	-0.758982
H	5.528440	2.331828	-1.814126
H	3.942845	4.227620	-1.875649
H	0.146344	2.665750	-2.431431
H	0.064819	5.597823	0.684741
H	-2.314148	2.586476	-2.419860
H	-2.408465	5.530339	0.679644
H	-3.605204	4.016687	-0.868922

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	1.714093
Cl2	C14	1.717308
O3	C13	1.347935
O3	C15	1.419108
O4	C13	1.199700
O5	C23	1.367758
O5	C20	1.357246
N6	C17	1.148559
C7	C9	1.519742
C7	C8	1.489980
C7	C11	1.510274
C7	C10	1.508514
C8	C9	1.512299
C8	C12	1.479201
C8	H29	1.087535
C9	H30	1.083702
C9	C13	1.474623
C10	H33	1.087030
C10	H31	1.091202
C10	H32	1.091262
C11	H35	1.090771
C11	H36	1.090324
C11	H34	1.091756
C12	C14	1.326572
C12	H37	1.083699
C15	C16	1.506607
C15	C17	1.468886
C15	H38	1.093774
C16	C18	1.389989
C16	C19	1.385338
C18	C20	1.386986
C18	H39	1.083120
C19	C21	1.388297
C19	H40	1.082471
C20	C22	1.391798
C21	H41	1.081487
C21	C22	1.381568
C22	H42	1.081915
C23	C24	1.389130
C23	C25	1.385899
C24	C26	1.385921
C24	H43	1.082505
C25	H44	1.081874
C25	C27	1.386765
C26	H45	1.081897
C26	C28	1.387491
C27	H46	1.081750
C27	C28	1.386301
C28	H47	1.081412

Total SCF energy

	Value	Units
Total Energy	-2050.65909440	Eh
Nuclear Repulsion	2802.02142849	Eh
Electronic Energy	-4852.68052289	Eh
One Electron Energy	-8379.64125381	Eh
Two Electron Energy	3526.96073092	Eh
Potential Energy	-4095.20210328	Eh
Kinetic Energy	2044.54300888	Eh
Virial Ratio	2.00299142
Dispersion correction	-0.024163961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.69100	-11.01594	-0.32494
y	-0.20517	0.04654	-0.15863
z	-26.92695	24.73979	-2.18716
μ [Debye]			5.63478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6590944	Eh
Final Single Point Energy	-2050.68325836
Nuclear Repulsion	2802.02142849	Eh
Dispersion correction	-0.024163961	Eh

Report data

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