Cypermethrin_beta_CONF4_gas

Title:	Cypermethrin_beta_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457114
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_CONF4_gas
Cl	-3.927147	-0.310841	1.792470
Cl	-4.888927	0.473436	-0.811965
O	1.917441	-1.749718	-0.897547
O	1.253034	-1.746327	1.241692
O	1.908111	3.247829	-0.407212
N	4.810100	-2.325522	-2.409789
C	-1.309491	-3.110472	0.040011
C	-1.574725	-1.648183	0.242638
C	-0.341835	-2.083344	-0.518403
C	-0.950534	-3.941239	1.246832
C	-2.121254	-3.870045	-0.982006
C	-2.645961	-0.945256	-0.481287
C	0.988288	-1.846720	0.077100
C	-3.683889	-0.352139	0.091894
C	3.245509	-1.489341	-0.491422
C	3.508266	-0.025065	-0.199113
C	4.102421	-1.956859	-1.584214
C	2.562779	0.941408	-0.488853
C	4.724374	0.331392	0.370696
C	2.817821	2.268077	-0.159650
C	4.985646	1.661752	0.648139
C	4.031568	2.636416	0.397864
C	0.586387	3.024254	-0.134111
C	-0.342320	3.595113	-0.991844
C	0.169360	2.301510	0.978200
C	-1.696169	3.447856	-0.729614
C	-1.187323	2.156084	1.221317
C	-2.125742	2.725815	0.373422
H	-1.379484	-1.289430	1.247445
H	-0.371063	-1.967125	-1.596259
H	-0.317380	-4.783898	0.963138
H	-1.861409	-4.348268	1.688333
H	-0.432740	-3.375134	2.016284
H	-2.327838	-3.291110	-1.881382
H	-3.080373	-4.170357	-0.557612
H	-1.593441	-4.774033	-1.288731
H	-2.595756	-0.896859	-1.562008
H	3.493859	-2.075357	0.401207
H	1.623334	0.683671	-0.959261
H	5.467974	-0.424057	0.593614
H	5.934481	1.943149	1.084695
H	4.219079	3.674817	0.636062
H	0.000020	4.155657	-1.851967
H	0.889853	1.857180	1.653019
H	-2.418598	3.897312	-1.398100
H	-1.511716	1.594054	2.087105
H	-3.182035	2.612169	0.574124

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	1.718383
Cl2	C14	1.717746
O3	C13	1.350064
O3	C15	1.412975
O4	C13	1.198517
O5	C20	1.359696
O5	C23	1.368037
N6	C17	1.148171
C7	C9	1.517622
C7	C10	1.508456
C7	C8	1.499899
C7	C11	1.510109
C8	C9	1.512801
C8	C12	1.471639
C8	H29	1.084647
C9	C13	1.476429
C9	H30	1.084497
C10	H33	1.086573
C10	H32	1.091004
C10	H31	1.091531
C11	H36	1.090808
C11	H34	1.089367
C11	H35	1.090966
C12	C14	1.325752
C12	H37	1.082968
C15	C16	1.516110
C15	C17	1.465287
C15	H38	1.096302
C16	C19	1.389483
C16	C18	1.382738
C18	H39	1.081790
C18	C20	1.390493
C19	H40	1.083207
C19	C21	1.383870
C20	C22	1.385524
C21	C22	1.386677
C21	H41	1.081690
C22	H42	1.081746
C23	C25	1.390506
C23	C24	1.387113
C24	C26	1.386851
C24	H43	1.082228
C25	H44	1.082553
C25	C27	1.385945
C26	H45	1.082030
C26	C28	1.386566
C27	C28	1.387137
C27	H46	1.081988
C28	H47	1.081181

Total SCF energy

	Value	Units
Total Energy	-2050.65998600	Eh
Nuclear Repulsion	2899.67055715	Eh
Electronic Energy	-4950.33054315	Eh
One Electron Energy	-8574.32519109	Eh
Two Electron Energy	3623.99464794	Eh
Potential Energy	-4095.19093108	Eh
Kinetic Energy	2044.53094508	Eh
Virial Ratio	2.00299777
Dispersion correction	-0.028653808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.39485	-13.21866	-0.82380
y	-10.68139	10.47516	-0.20623
z	0.80712	-0.28057	0.52656
μ [Debye]			2.53982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.659986	Eh
Final Single Point Energy	-2050.68863981
Nuclear Repulsion	2899.67055715	Eh
Dispersion correction	-0.028653808	Eh

Report data

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