Cypermethrin_beta_CONF1_gas

Title:	Cypermethrin_beta_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457010
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_beta_CONF1_gas
Cl	-1.642773	0.358668	-1.456558
Cl	-4.485384	0.479967	-1.071059
O	1.518860	-1.901026	-0.708709
O	1.226705	-1.883899	1.507414
O	1.470547	3.125628	-0.076559
N	4.108108	-2.040971	-2.773324
C	-1.508794	-3.231840	0.898870
C	-1.714307	-1.752163	0.942268
C	-0.632511	-2.321033	0.055230
C	-0.969814	-3.940807	2.116523
C	-2.489681	-4.066512	0.109242
C	-2.931413	-1.116160	0.396149
C	0.770307	-2.023700	0.406822
C	-2.993133	-0.218949	-0.578421
C	2.880733	-1.572169	-0.514799
C	3.112024	-0.134253	-0.095075
C	3.543071	-1.835927	-1.794769
C	2.147828	0.835668	-0.305447
C	4.327708	0.199779	0.486517
C	2.391284	2.139878	0.107793
C	4.573912	1.510655	0.856139
C	3.603965	2.485431	0.681540
C	0.177878	2.934195	0.321891
C	-0.795905	3.649085	-0.361209
C	-0.170433	2.108100	1.384254
C	-2.123371	3.532227	0.017055
C	-1.504168	2.000924	1.747720
C	-2.486765	2.704993	1.069042
H	-1.337531	-1.270523	1.842179
H	-0.832146	-2.348817	-1.008600
H	-0.413931	-4.834941	1.829798
H	-1.801144	-4.261632	2.746795
H	-0.314750	-3.318146	2.718987
H	-2.868862	-3.546482	-0.770549
H	-3.346636	-4.339819	0.727770
H	-2.018534	-4.990981	-0.227202
H	-3.868984	-1.378695	0.873658
H	3.330482	-2.233004	0.235081
H	1.203188	0.591277	-0.772846
H	5.082024	-0.559816	0.650574
H	5.521277	1.773925	1.306157
H	3.778346	3.507894	0.988408
H	-0.507845	4.287583	-1.185831
H	0.582965	1.552019	1.926993
H	-2.879867	4.084521	-0.524299
H	-1.773115	1.360746	2.577864
H	-3.524910	2.608650	1.355440

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	1.711210
Cl2	C14	1.719880
O3	C15	1.414371
O3	C13	1.348996
O4	C13	1.199644
O5	C20	1.361413
O5	C23	1.366163
N6	C17	1.148425
C7	C8	1.494511
C7	C10	1.508580
C7	C9	1.519595
C7	C11	1.510738
C8	H29	1.088015
C8	C9	1.510209
C8	C12	1.477868
C9	H30	1.082756
C9	C13	1.476456
C10	H32	1.091458
C10	H33	1.086176
C10	H31	1.091189
C11	H35	1.091625
C11	H36	1.090787
C11	H34	1.090065
C12	C14	1.326116
C12	H37	1.084426
C15	H38	1.096037
C15	C16	1.515674
C15	C17	1.465122
C16	C19	1.388421
C16	C18	1.383719
C18	C20	1.389605
C18	H39	1.081912
C19	C21	1.384064
C19	H40	1.083001
C20	C22	1.385348
C21	C22	1.386171
C21	H41	1.081355
C22	H42	1.081669
C23	C25	1.390097
C23	C24	1.387785
C24	H43	1.081970
C24	C26	1.385246
C25	H44	1.082312
C25	C27	1.386522
C26	C28	1.386740
C26	H45	1.081841
C27	C28	1.386295
C27	H46	1.082266
C28	H47	1.081227

Total SCF energy

	Value	Units
Total Energy	-2050.65614689	Eh
Nuclear Repulsion	3002.98435788	Eh
Electronic Energy	-5053.64050477	Eh
One Electron Energy	-8781.35794327	Eh
Two Electron Energy	3727.71743850	Eh
Potential Energy	-4095.20920412	Eh
Kinetic Energy	2044.55305723	Eh
Virial Ratio	2.00298505
Dispersion correction	-0.031560387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.11836	-4.18677	-1.06841
y	-13.63387	13.27365	-0.36022
z	17.95331	-16.56598	1.38733
μ [Debye]			4.54403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65614689	Eh
Final Single Point Energy	-2050.68770728
Nuclear Repulsion	3002.98435788	Eh
Dispersion correction	-0.031560387	Eh

Report data

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