Cypermethrin_CONF61_gas

Title:	Cypermethrin_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456726
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_CONF61_gas
Cl	-2.071911	0.003031	0.855218
Cl	-4.260659	-0.898901	-0.790754
O	2.073519	-2.092125	0.353223
O	2.322154	-2.273928	-1.860334
O	0.139098	2.528767	1.064512
N	4.079061	-1.260174	2.845077
C	-0.198415	-4.124294	0.132786
C	-0.735225	-2.727068	0.101327
C	0.355274	-3.145113	-0.879422
C	0.596452	-4.555060	1.343203
C	-1.012660	-5.255004	-0.453350
C	-2.063830	-2.374020	-0.412456
C	1.675739	-2.482655	-0.873084
C	-2.705467	-1.242390	-0.144310
C	3.161994	-1.179600	0.400499
C	2.706896	0.210664	0.029012
C	3.662777	-1.231525	1.775355
C	1.633367	0.773958	0.704527
C	3.317954	0.891560	-1.011730
C	1.171460	2.028540	0.338389
C	2.858356	2.152719	-1.359003
C	1.789213	2.728685	-0.693794
C	-0.723000	3.432299	0.504945
C	-1.367445	3.171542	-0.697477
C	-0.984950	4.595089	1.211644
C	-2.278137	4.092501	-1.189908
C	-1.906452	5.503758	0.712162
C	-2.552068	5.259408	-0.489919
H	-0.384908	-2.097422	0.909983
H	0.029095	-3.321654	-1.897897
H	1.091589	-3.733512	1.852638
H	1.355940	-5.288079	1.066596
H	-0.072286	-5.030493	2.062532
H	-1.770172	-5.591490	0.256306
H	-0.366327	-6.104522	-0.677447
H	-1.518483	-4.986956	-1.380529
H	-2.567731	-3.071156	-1.070111
H	3.968978	-1.499835	-0.265952
H	1.145878	0.250728	1.518133
H	4.136182	0.438492	-1.555296
H	3.333635	2.695223	-2.164856
H	1.441710	3.713432	-0.976875
H	-1.168948	2.254648	-1.237330
H	-0.476269	4.777059	2.149178
H	-2.784972	3.888738	-2.123813
H	-2.114939	6.409142	1.266695
H	-3.268897	5.970471	-0.877608

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	1.718000
Cl2	C14	1.718865
O3	C15	1.421167
O3	C13	1.347060
O4	C13	1.198366
O5	C20	1.357665
O5	C23	1.368466
N6	C17	1.148224
C7	C8	1.497129
C7	C11	1.511640
C7	C9	1.513252
C7	C10	1.510789
C8	C12	1.467585
C8	H29	1.083098
C8	C9	1.525063
C9	C13	1.477335
C9	H30	1.083905
C10	H33	1.091183
C10	H32	1.091169
C10	H31	1.086106
C11	H36	1.089664
C11	H35	1.090709
C11	H34	1.091173
C12	C14	1.328227
C12	H37	1.082786
C15	C16	1.509288
C15	C17	1.464141
C15	H38	1.094500
C16	C18	1.387835
C16	C19	1.385697
C18	C20	1.386143
C18	H39	1.083222
C19	H40	1.081772
C19	C21	1.386489
C20	C22	1.391842
C21	C22	1.384668
C21	H41	1.081480
C22	H42	1.081952
C23	C25	1.385685
C23	C24	1.388928
C24	C26	1.385646
C24	H43	1.082376
C25	H44	1.082053
C25	C27	1.387201
C26	C28	1.388054
C26	H45	1.081933
C27	C28	1.386191
C27	H46	1.081986
C28	H47	1.081553

Total SCF energy

	Value	Units
Total Energy	-2050.65713363	Eh
Nuclear Repulsion	2895.63924306	Eh
Electronic Energy	-4946.29637668	Eh
One Electron Energy	-8566.63308459	Eh
Two Electron Energy	3620.33670791	Eh
Potential Energy	-4095.20071340	Eh
Kinetic Energy	2044.54357978	Eh
Virial Ratio	2.00299018
Dispersion correction	-0.027244520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.25156	-10.13179	-0.88024
y	-8.12421	8.01622	-0.10799
z	-3.77541	2.68644	-1.08896
μ [Debye]			3.56968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65713363	Eh
Final Single Point Energy	-2050.68437815
Nuclear Repulsion	2895.63924306	Eh
Dispersion correction	-0.027244520	Eh

Report data

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