Cypermethrin_theta_CONF132_gas

Title:	Cypermethrin_theta_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457517
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_CONF132_gas
Cl	3.524563	-4.684354	1.101196
Cl	2.663324	-6.944850	-0.469194
O	-1.785084	-1.352382	-0.333756
O	0.071229	-0.888867	0.826924
O	-1.431190	4.162259	1.577797
N	-5.029838	-0.998210	0.176924
C	1.393272	-2.079088	-1.794508
C	1.488052	-3.048014	-0.651699
C	0.149594	-2.434807	-1.003086
C	2.048231	-0.729482	-1.629000
C	1.435560	-2.586020	-3.216426
C	1.684380	-4.489366	-0.855127
C	-0.472371	-1.481308	-0.062368
C	2.513099	-5.260424	-0.161587
C	-2.498542	-0.410505	0.453432
C	-2.238806	1.011659	0.016973
C	-3.913779	-0.751377	0.288004
C	-1.902802	1.961529	0.963818
C	-2.345207	1.360890	-1.324416
C	-1.694231	3.280884	0.579340
C	-2.116505	2.673251	-1.698280
C	-1.794851	3.641638	-0.757668
C	-0.748447	5.317647	1.310327
C	0.525076	5.287347	0.757381
C	-1.339822	6.520065	1.662762
C	1.206010	6.477716	0.559456
C	-0.644045	7.704107	1.467330
C	0.626591	7.688566	0.913042
H	1.943315	-2.640577	0.243834
H	-0.557833	-3.068528	-1.526263
H	3.076231	-0.777844	-1.991173
H	2.076269	-0.393037	-0.595689
H	1.525606	0.028706	-2.214978
H	2.466197	-2.750158	-3.534141
H	0.991643	-1.852319	-3.890671
H	0.894337	-3.520946	-3.355969
H	1.103737	-4.981527	-1.625620
H	-2.246557	-0.522826	1.513192
H	-1.797755	1.691804	2.007144
H	-2.612299	0.621368	-2.067952
H	-2.201906	2.957800	-2.738432
H	-1.634856	4.665371	-1.068967
H	0.982714	4.342164	0.494245
H	-2.332322	6.521794	2.093712
H	2.200926	6.456796	0.135018
H	-1.102918	8.643000	1.747276
H	1.165715	8.613822	0.762288

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	1.717422
Cl2	C14	1.718860
O3	C13	1.346658
O3	C15	1.419796
O4	C13	1.198886
O5	C23	1.368430
O5	C20	1.357545
N6	C17	1.148413
C7	C10	1.509238
C7	C11	1.510172
C7	C9	1.516450
C7	C8	1.501271
C8	C12	1.468817
C8	H29	1.084089
C8	C9	1.513594
C9	C13	1.476804
C9	H30	1.084329
C10	H32	1.087066
C10	H31	1.091005
C10	H33	1.091493
C11	H34	1.090916
C11	H36	1.089257
C11	H35	1.090865
C12	C14	1.327518
C12	H37	1.083064
C15	C16	1.510136
C15	H38	1.095082
C15	C17	1.465079
C16	C18	1.382631
C16	C19	1.390183
C18	C20	1.389972
C18	H39	1.082735
C19	H40	1.082163
C19	C21	1.383608
C20	C22	1.388473
C21	C22	1.387799
C21	H41	1.081747
C22	H42	1.081913
C23	C25	1.385548
C23	C24	1.388715
C24	H43	1.082610
C24	C26	1.385577
C25	C27	1.387175
C25	H44	1.082025
C26	H45	1.081870
C26	C28	1.388131
C27	H46	1.081875
C27	C28	1.386359
C28	H47	1.081425

Total SCF energy

	Value	Units
Total Energy	-2050.66101631	Eh
Nuclear Repulsion	2662.07884357	Eh
Electronic Energy	-4712.73985988	Eh
One Electron Energy	-8099.32360916	Eh
Two Electron Energy	3386.58374929	Eh
Potential Energy	-4095.19585668	Eh
Kinetic Energy	2044.53484037	Eh
Virial Ratio	2.00299637
Dispersion correction	-0.023084756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.63960	5.82144	1.18184
y	38.73259	-37.51221	1.22038
z	-15.17433	14.04979	-1.12454
μ [Debye]			5.17845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66101631	Eh
Final Single Point Energy	-2050.68410106
Nuclear Repulsion	2662.07884357	Eh
Dispersion correction	-0.023084756	Eh

Report data

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