Cypermethrin_theta_CONF208_gas

Title:	Cypermethrin_theta_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457550
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_CONF208_gas
Cl	0.399459	-6.514070	-0.453718
Cl	2.577893	-6.471895	-2.343273
O	-0.682975	-0.397217	-1.137389
O	-1.384327	-1.805104	0.457641
O	-0.818878	4.800460	0.036764
N	-2.369962	1.005824	-3.611250
C	1.661430	-2.408989	0.791570
C	1.036432	-3.455842	-0.080701
C	0.838769	-1.985580	-0.408284
C	1.128968	-2.249159	2.195335
C	3.145777	-2.144425	0.696031
C	1.816123	-4.290105	-1.003190
C	-0.519739	-1.420600	-0.282090
C	1.616629	-5.583064	-1.229816
C	-1.958742	0.241222	-1.147282
C	-2.000050	1.392312	-0.173511
C	-2.175614	0.673069	-2.529533
C	-1.381221	2.594717	-0.485443
C	-2.617459	1.220592	1.058491
C	-1.393866	3.634973	0.432247
C	-2.622221	2.266386	1.967596
C	-2.018515	3.475613	1.664832
C	-0.308906	5.659352	0.970985
C	-0.717050	6.982672	0.927189
C	0.629986	5.236911	1.903434
C	-0.177699	7.892522	1.824784
C	1.153550	6.153642	2.800857
C	0.753141	7.482024	2.766698
H	0.162880	-3.933162	0.348429
H	1.408533	-1.594514	-1.243551
H	0.077721	-2.507585	2.286985
H	1.254275	-1.221413	2.540517
H	1.691710	-2.895557	2.870476
H	3.379145	-1.161732	1.107851
H	3.523060	-2.162561	-0.325686
H	3.703170	-2.887061	1.268925
H	2.618343	-3.824071	-1.561816
H	-2.744486	-0.477756	-0.897241
H	-0.901796	2.745216	-1.445359
H	-3.083465	0.277169	1.307907
H	-3.109412	2.143801	2.925467
H	-2.043379	4.287758	2.379328
H	-1.445741	7.292970	0.190037
H	0.951468	4.203342	1.924946
H	-0.494039	8.926485	1.788473
H	1.885393	5.826676	3.527538
H	1.168257	8.192966	3.468081

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	1.717732
Cl2	C14	1.718673
O3	C13	1.343687
O3	C15	1.426634
O4	C13	1.201065
O5	C20	1.358447
O5	C23	1.367675
N6	C17	1.148307
C7	C8	1.499127
C7	C10	1.509840
C7	C11	1.510764
C7	C9	1.515155
C8	H29	1.084011
C8	C12	1.467957
C8	C9	1.519227
C9	H30	1.084082
C9	C13	1.476710
C10	H31	1.086418
C10	H33	1.091020
C10	H32	1.091382
C11	H35	1.089301
C11	H34	1.090753
C11	H36	1.091056
C12	H37	1.082962
C12	C14	1.327743
C15	C17	1.464289
C15	H38	1.094003
C15	C16	1.508292
C16	C19	1.388708
C16	C18	1.387814
C18	H39	1.083484
C18	C20	1.387245
C19	C21	1.385705
C19	H40	1.081396
C20	C22	1.390988
C21	C22	1.385048
C21	H41	1.081619
C22	H42	1.081990
C23	C24	1.385524
C23	C25	1.389041
C24	C26	1.387229
C24	H43	1.081974
C25	H44	1.082626
C25	C27	1.385598
C26	H45	1.081882
C26	C28	1.386425
C27	C28	1.387838
C27	H46	1.081927
C28	H47	1.081526

Total SCF energy

	Value	Units
Total Energy	-2050.66179701	Eh
Nuclear Repulsion	2648.34282084	Eh
Electronic Energy	-4699.00461785	Eh
One Electron Energy	-8071.86736238	Eh
Two Electron Energy	3372.86274452	Eh
Potential Energy	-4095.19262226	Eh
Kinetic Energy	2044.53082525	Eh
Virial Ratio	2.00299872
Dispersion correction	-0.022587460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.00667	-3.08826	0.91841
y	37.63197	-36.85340	0.77857
z	24.26207	-22.30381	1.95826
μ [Debye]			5.84306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66179701	Eh
Final Single Point Energy	-2050.68438447
Nuclear Repulsion	2648.34282084	Eh
Dispersion correction	-0.022587460	Eh

Report data

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