Cypermethrin_theta_CONF102_gas

Title:	Cypermethrin_theta_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457502
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_CONF102_gas
Cl	4.354036	-4.047996	-0.995291
Cl	3.315695	-6.645098	-0.294893
O	-0.902241	-1.016578	0.841417
O	0.929567	-0.372652	-0.272293
O	-1.521469	4.777654	-0.547402
N	-2.491096	0.097368	3.526024
C	0.148549	-2.885830	-2.020970
C	1.331508	-3.191251	-1.150290
C	0.081226	-2.599681	-0.533045
C	0.281634	-1.757034	-3.014466
C	-0.733956	-4.006779	-2.516115
C	1.718620	-4.563764	-0.801396
C	0.125228	-1.220504	-0.007829
C	2.964033	-5.015255	-0.713353
C	-1.030318	0.292209	1.367786
C	-1.683511	1.247856	0.394387
C	-1.850549	0.159639	2.574802
C	-1.267819	2.568672	0.373473
C	-2.709570	0.817142	-0.436561
C	-1.898794	3.474394	-0.471293
C	-3.306323	1.722392	-1.298755
C	-2.913752	3.051036	-1.316250
C	-1.212464	5.466291	0.592967
C	-0.180396	6.389471	0.514465
C	-1.925992	5.303099	1.774013
C	0.139490	7.152176	1.626945
C	-1.586431	6.064553	2.881508
C	-0.555343	6.989757	2.815827
H	2.151390	-2.488805	-1.246844
H	-0.550742	-3.272704	0.035414
H	0.974046	-0.983788	-2.691268
H	-0.685747	-1.285584	-3.198281
H	0.643850	-2.151724	-3.965163
H	-0.290718	-4.485131	-3.391055
H	-1.709238	-3.615506	-2.809194
H	-0.909299	-4.779979	-1.769074
H	0.934038	-5.279809	-0.590773
H	-0.053121	0.686844	1.667032
H	-0.454829	2.895130	1.010964
H	-3.043823	-0.211255	-0.413417
H	-4.102054	1.395218	-1.953989
H	-3.388509	3.763079	-1.977981
H	0.360361	6.508049	-0.414962
H	-2.741367	4.593801	1.834498
H	0.943589	7.872988	1.562489
H	-2.141085	5.934535	3.801176
H	-0.298177	7.581616	3.683467

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	1.716737
Cl2	C14	1.719059
O3	C15	1.416471
O3	C13	1.348517
O4	C13	1.198230
O5	C20	1.358916
O5	C23	1.367533
N6	C17	1.148478
C7	C8	1.500253
C7	C9	1.516685
C7	C10	1.509611
C7	C11	1.510136
C8	C12	1.468119
C8	H29	1.083956
C8	C9	1.514646
C9	H30	1.084200
C9	C13	1.476454
C10	H33	1.091240
C10	H31	1.087107
C10	H32	1.091732
C11	H36	1.089336
C11	H35	1.090947
C11	H34	1.091238
C12	H37	1.082890
C12	C14	1.327648
C15	C16	1.512425
C15	C17	1.465347
C15	H38	1.095536
C16	C19	1.388807
C16	C18	1.384844
C18	C20	1.389997
C18	H39	1.083477
C19	H40	1.081601
C19	C21	1.385269
C20	C22	1.386840
C21	H41	1.081463
C21	C22	1.385537
C22	H42	1.081798
C23	C25	1.389469
C23	C24	1.386935
C24	C26	1.386239
C24	H43	1.081810
C25	C27	1.386239
C25	H44	1.082404
C26	C28	1.386583
C26	H45	1.081804
C27	C28	1.386888
C27	H46	1.081820
C28	H47	1.081310

Total SCF energy

	Value	Units
Total Energy	-2050.66083011	Eh
Nuclear Repulsion	2670.01075785	Eh
Electronic Energy	-4720.67158795	Eh
One Electron Energy	-8115.17111602	Eh
Two Electron Energy	3394.49952807	Eh
Potential Energy	-4095.19640035	Eh
Kinetic Energy	2044.53557025	Eh
Virial Ratio	2.00299592
Dispersion correction	-0.023250638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.01120	23.64396	-0.36724
y	26.47743	-26.34977	0.12766
z	-8.43241	7.23571	-1.19670
μ [Debye]			3.19828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66083011	Eh
Final Single Point Energy	-2050.68408074
Nuclear Repulsion	2670.01075785	Eh
Dispersion correction	-0.023250638	Eh

Report data

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