Cypermethrin_zeta_CONF72_gas

Title:	Cypermethrin_zeta_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458025
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_zeta_CONF72_gas
Cl	-1.728862	5.581513	1.682105
Cl	-2.917058	6.643571	-0.720851
O	1.403560	0.769293	-1.570286
O	1.490955	1.756141	0.434442
O	-0.069859	-3.856786	-0.110909
N	3.550670	-0.889336	-3.470875
C	-1.646568	1.650921	-0.197977
C	-1.114135	3.051732	-0.060702
C	-0.417386	2.080149	-0.977020
C	-1.509281	0.725473	0.986593
C	-2.895118	1.397354	-1.006981
C	-1.811832	4.211596	-0.632413
C	0.912068	1.558899	-0.596242
C	-2.108396	5.324817	0.027049
C	2.571950	0.034127	-1.231963
C	2.258210	-1.100780	-0.284721
C	3.104564	-0.473098	-2.498018
C	1.259294	-2.004917	-0.615888
C	2.954066	-1.227615	0.907290
C	0.949874	-3.038152	0.257009
C	2.644401	-2.270166	1.766117
C	1.644103	-3.176115	1.454724
C	-0.149685	-5.113986	0.426557
C	-1.270152	-5.442888	1.171700
C	0.848549	-6.050043	0.191713
C	-1.394282	-6.726828	1.683511
C	0.716702	-7.326508	0.714406
C	-0.401979	-7.669194	1.461767
H	-0.591630	3.243027	0.869720
H	-0.567976	2.194692	-2.045309
H	-1.430832	-0.313592	0.660521
H	-2.393204	0.808281	1.620847
H	-0.641179	0.947625	1.603191
H	-2.963732	2.021067	-1.897410
H	-3.785264	1.584139	-0.404328
H	-2.927045	0.357426	-1.335065
H	-2.109330	4.172981	-1.673118
H	3.327715	0.688608	-0.785447
H	0.714155	-1.919606	-1.548269
H	3.719975	-0.510849	1.171849
H	3.178151	-2.373325	2.701250
H	1.405249	-3.975398	2.143471
H	-2.038358	-4.699951	1.341489
H	1.715736	-5.783254	-0.399024
H	-2.270033	-6.986941	2.263098
H	1.491246	-8.059031	0.530198
H	-0.500936	-8.668152	1.864157

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	1.717309
Cl2	C14	1.718255
O3	C15	1.421291
O3	C13	1.346775
O4	C13	1.198467
O5	C23	1.369596
O5	C20	1.358448
N6	C17	1.148353
C7	C8	1.504859
C7	C9	1.517245
C7	C10	1.509473
C7	C11	1.509192
C8	C12	1.469326
C8	H29	1.084108
C8	C9	1.506344
C9	H30	1.084914
C9	C13	1.477884
C10	H31	1.091849
C10	H32	1.091080
C10	H33	1.087725
C11	H35	1.091072
C11	H36	1.090921
C11	H34	1.089307
C12	C14	1.327442
C12	H37	1.083080
C15	H38	1.094944
C15	C17	1.464189
C15	C16	1.511196
C16	C18	1.387432
C16	C19	1.386071
C18	H39	1.083415
C18	C20	1.387539
C19	H40	1.081833
C19	C21	1.385781
C20	C22	1.391226
C21	C22	1.385029
C21	H41	1.081667
C22	H42	1.081793
C23	C25	1.388462
C23	C24	1.385230
C24	H43	1.082092
C24	C26	1.387754
C25	H44	1.082663
C25	C27	1.385624
C26	C28	1.386322
C26	H45	1.081906
C27	C28	1.388319
C27	H46	1.081869
C28	H47	1.081493

Total SCF energy

	Value	Units
Total Energy	-2050.66034660	Eh
Nuclear Repulsion	2699.91436633	Eh
Electronic Energy	-4750.57471293	Eh
One Electron Energy	-8175.05280119	Eh
Two Electron Energy	3424.47808825	Eh
Potential Energy	-4095.19991629	Eh
Kinetic Energy	2044.53956969	Eh
Virial Ratio	2.00299372
Dispersion correction	-0.024323117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.57879	-1.39047	-0.81167
y	-41.75657	40.69016	-1.06641
z	4.66213	-3.55249	1.10964
μ [Debye]			4.42254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6603466	Eh
Final Single Point Energy	-2050.68466972
Nuclear Repulsion	2699.91436633	Eh
Dispersion correction	-0.024323117	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License