Cypermethrin_beta_CONF36_gas

Title:	Cypermethrin_beta_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457110
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_CONF36_gas
Cl	-1.726120	0.139957	-1.052819
Cl	-4.425514	0.361149	-0.092593
O	1.359362	-1.789817	-0.922176
O	1.601859	-2.520734	1.175923
O	1.326529	2.898145	1.156003
N	3.314831	-0.821686	-3.403263
C	-1.303498	-3.579176	0.985032
C	-1.434934	-2.105385	1.218193
C	-0.546863	-2.611541	0.102519
C	-0.608445	-4.431327	2.018856
C	-2.446025	-4.292181	0.298369
C	-2.692846	-1.373420	0.962103
C	0.901190	-2.338432	0.221337
C	-2.900477	-0.424438	0.058496
C	2.709140	-1.364845	-0.919646
C	2.965702	-0.139299	-0.067400
C	3.027815	-1.069306	-2.319397
C	1.974045	0.815934	0.109405
C	4.218998	0.026779	0.498691
C	2.247908	1.943677	0.872809
C	4.482887	1.163142	1.247909
C	3.506167	2.122757	1.437626
C	0.221600	3.080263	0.370204
C	0.329704	3.313335	-0.994485
C	-1.015451	3.102905	0.995203
C	-0.816491	3.572929	-1.729602
C	-2.153206	3.371717	0.249443
C	-2.059203	3.605040	-1.113555
H	-0.892881	-1.741844	2.088705
H	-0.933533	-2.508372	-0.903421
H	-0.125725	-5.290244	1.550239
H	-1.345820	-4.815485	2.725934
H	0.148642	-3.892601	2.580907
H	-3.202441	-4.592802	1.025515
H	-2.087848	-5.195319	-0.197382
H	-2.935981	-3.672122	-0.452333
H	-3.528304	-1.615323	1.609740
H	3.368257	-2.174732	-0.587128
H	0.993982	0.678326	-0.327486
H	4.985469	-0.725754	0.363723
H	5.459080	1.300518	1.692862
H	3.702611	3.007573	2.028286
H	1.298676	3.303177	-1.477481
H	-1.078974	2.920894	2.059939
H	-0.732480	3.756933	-2.792460
H	-3.118322	3.386076	0.737571
H	-2.948887	3.807176	-1.693785

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	1.712506
Cl2	C14	1.722124
O3	C15	1.415100
O3	C13	1.348526
O4	C13	1.198084
O5	C20	1.356520
O5	C23	1.368033
N6	C17	1.148242
C7	C9	1.512496
C7	C11	1.511704
C7	C10	1.509322
C7	C8	1.497898
C8	C9	1.513140
C8	C12	1.477734
C8	H29	1.088014
C9	C13	1.478365
C9	H30	1.082623
C10	H32	1.091448
C10	H33	1.085959
C10	H31	1.091036
C11	H34	1.091457
C11	H35	1.090742
C11	H36	1.089992
C12	C14	1.326719
C12	H37	1.084408
C15	C16	1.514632
C15	C17	1.465674
C15	H38	1.095865
C16	C19	1.385205
C16	C18	1.388205
C18	C20	1.389097
C18	H39	1.081819
C19	C21	1.386465
C19	H40	1.082590
C20	C22	1.390792
C21	H41	1.081577
C21	C22	1.382330
C22	H42	1.081836
C23	C24	1.388663
C23	C25	1.386157
C24	H43	1.082726
C24	C26	1.386199
C25	C27	1.386688
C25	H44	1.082047
C26	H45	1.081935
C26	C28	1.387400
C27	H46	1.081630
C27	C28	1.386016
C28	H47	1.081232

Total SCF energy

	Value	Units
Total Energy	-2050.65528909	Eh
Nuclear Repulsion	2975.38364506	Eh
Electronic Energy	-5026.03893416	Eh
One Electron Energy	-8726.41519105	Eh
Two Electron Energy	3700.37625689	Eh
Potential Energy	-4095.20244587	Eh
Kinetic Energy	2044.54715678	Eh
Virial Ratio	2.00298752
Dispersion correction	-0.029582739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.64544	-6.54784	-0.90240
y	-13.82598	13.26722	-0.55876
z	11.00728	-9.85035	1.15693
μ [Debye]			3.99073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65528909	Eh
Final Single Point Energy	-2050.68487183
Nuclear Repulsion	2975.38364506	Eh
Dispersion correction	-0.029582739	Eh

Report data

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