Cypermethrin_theta_CONF25_gas

Title:	Cypermethrin_theta_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457567
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_CONF25_gas
Cl	2.644401	-5.123788	0.114959
Cl	3.915360	-4.697285	-2.438944
O	-1.523783	-0.355961	-0.838145
O	-1.061007	-1.631773	0.953003
O	-1.495435	4.441103	0.538270
N	-4.398573	-1.165409	-2.314697
C	1.868598	-0.737937	0.228021
C	1.644855	-2.156768	-0.204060
C	0.659239	-1.085127	-0.621352
C	1.710436	-0.418198	1.694454
C	2.927065	0.104091	-0.444505
C	2.471545	-2.799457	-1.234094
C	-0.702495	-1.090212	-0.053558
C	2.940872	-4.040176	-1.183794
C	-2.867521	-0.188010	-0.434306
C	-3.179860	1.272587	-0.167560
C	-3.715882	-0.732507	-1.499031
C	-2.153585	2.177470	0.055070
C	-4.504468	1.686070	-0.095391
C	-2.460619	3.499093	0.357810
C	-4.794007	3.008029	0.199726
C	-3.779167	3.920767	0.433618
C	-0.308307	4.090137	1.116834
C	0.863725	4.444156	0.467016
C	-0.268584	3.449236	2.349407
C	2.085437	4.166958	1.064158
C	0.957584	3.174102	2.932561
C	2.138532	3.530634	2.294898
H	1.285973	-2.813882	0.579810
H	0.710238	-0.750271	-1.651282
H	1.006179	-1.072478	2.201649
H	1.379721	0.612775	1.832375
H	2.676397	-0.522519	2.191306
H	2.989307	-0.058572	-1.519823
H	3.909288	-0.109081	-0.020034
H	2.717429	1.163359	-0.286777
H	2.730588	-2.224694	-2.114659
H	-3.061394	-0.768832	0.474560
H	-1.118533	1.873643	-0.020755
H	-5.311359	0.988199	-0.280103
H	-5.824797	3.331499	0.251482
H	-3.999563	4.954157	0.665400
H	0.813940	4.944276	-0.491194
H	-1.187741	3.178670	2.853336
H	2.999911	4.452849	0.561303
H	0.988587	2.683228	3.896324
H	3.092489	3.319448	2.758486

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	1.717227
Cl2	C14	1.719541
O3	C15	1.413126
O3	C13	1.352485
O4	C13	1.197908
O5	C23	1.366450
O5	C20	1.360709
N6	C17	1.148382
C7	C10	1.509196
C7	C8	1.499945
C7	C11	1.510515
C7	C9	1.518066
C8	C12	1.468821
C8	H29	1.083996
C8	C9	1.514591
C9	H30	1.084198
C9	C13	1.475376
C10	H33	1.091249
C10	H31	1.086879
C10	H32	1.091467
C11	H35	1.091045
C11	H34	1.089331
C11	H36	1.091272
C12	H37	1.082982
C12	C14	1.327472
C15	H38	1.095892
C15	C16	1.517252
C15	C17	1.466231
C16	C19	1.389519
C16	C18	1.386224
C18	C20	1.390183
C18	H39	1.081385
C19	C21	1.385100
C19	H40	1.082689
C20	C22	1.386407
C21	C22	1.384809
C21	H41	1.081591
C22	H42	1.081754
C23	C25	1.389809
C23	C24	1.386092
C24	H43	1.082019
C24	C26	1.387803
C25	H44	1.082589
C25	C27	1.385372
C26	C28	1.386524
C26	H45	1.082063
C27	H46	1.082016
C27	C28	1.388657
C28	H47	1.081456

Total SCF energy

	Value	Units
Total Energy	-2050.66039448	Eh
Nuclear Repulsion	2776.64718484	Eh
Electronic Energy	-4827.30757932	Eh
One Electron Energy	-8328.07437050	Eh
Two Electron Energy	3500.76679118	Eh
Potential Energy	-4095.17856387	Eh
Kinetic Energy	2044.51816939	Eh
Virial Ratio	2.00300424
Dispersion correction	-0.025857482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.90790	3.99291	1.08501
y	34.89887	-33.37192	1.52695
z	14.45415	-13.49344	0.96072
μ [Debye]			5.35095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66039448	Eh
Final Single Point Energy	-2050.68625196
Nuclear Repulsion	2776.64718484	Eh
Dispersion correction	-0.025857482	Eh

Report data

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