Cypermethrin_beta_CONF80_gas

Title:	Cypermethrin_beta_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457141
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_CONF80_gas
Cl	-4.060867	-0.336076	-1.532129
Cl	-4.105975	-2.330933	-3.614729
O	1.700937	-1.821142	0.273775
O	0.127751	-0.661590	1.362849
O	1.915150	3.958247	0.351732
N	4.983945	-2.086984	0.430742
C	-1.597799	-3.228501	0.865362
C	-1.920439	-2.203917	-0.180221
C	-0.473696	-2.590870	0.074277
C	-1.840310	-2.858559	2.308346
C	-1.848386	-4.691905	0.586247
C	-2.535811	-2.554374	-1.465815
C	0.434503	-1.580069	0.653120
C	-3.444818	-1.831748	-2.108986
C	2.682081	-0.882836	0.705973
C	2.627599	0.393071	-0.098247
C	3.966545	-1.566690	0.543920
C	2.304696	1.579673	0.541268
C	2.859744	0.364458	-1.466928
C	2.200262	2.751016	-0.199041
C	2.763521	1.540440	-2.192267
C	2.429755	2.730912	-1.568667
C	1.209858	4.053185	1.519577
C	1.674057	4.954495	2.465464
C	0.043159	3.332065	1.741628
C	0.961401	5.139905	3.640097
C	-0.651727	3.518412	2.926258
C	-0.199468	4.420181	3.878542
H	-2.191747	-1.231740	0.214761
H	-0.008567	-3.234325	-0.663831
H	-1.719217	-1.796629	2.502704
H	-1.160435	-3.401712	2.966944
H	-2.858554	-3.135087	2.585987
H	-2.899497	-4.937278	0.745722
H	-1.255963	-5.310154	1.261778
H	-1.589954	-4.989111	-0.429443
H	-2.228687	-3.475526	-1.945133
H	2.554178	-0.657210	1.769712
H	2.118818	1.582160	1.607337
H	3.118584	-0.562034	-1.963337
H	2.944389	1.532085	-3.258531
H	2.348497	3.649511	-2.134478
H	2.582953	5.509147	2.273012
H	-0.320082	2.626866	1.005101
H	1.322721	5.847050	4.374900
H	-1.557646	2.953360	3.100254
H	-0.750149	4.561978	4.798462

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	1.717357
Cl2	C14	1.718597
O3	C13	1.343828
O3	C15	1.424730
O4	C13	1.200590
O5	C23	1.367593
O5	C20	1.357220
N6	C17	1.148311
C7	C10	1.509262
C7	C11	1.510712
C7	C9	1.515255
C7	C8	1.499037
C8	C12	1.467738
C8	H29	1.083857
C8	C9	1.519068
C9	H30	1.084058
C9	C13	1.477025
C10	H33	1.091042
C10	H32	1.091328
C10	H31	1.086340
C11	H34	1.091089
C11	H36	1.089378
C11	H35	1.090660
C12	C14	1.327460
C12	H37	1.082863
C15	H38	1.094900
C15	C17	1.464160
C15	C16	1.509197
C16	C19	1.388524
C16	C18	1.386099
C18	C20	1.389607
C18	H39	1.082155
C19	C21	1.385030
C19	H40	1.082501
C20	C22	1.388865
C21	C22	1.384738
C21	H41	1.081528
C22	H42	1.081928
C23	C25	1.389427
C23	C24	1.386558
C24	H43	1.082021
C24	C26	1.386369
C25	H44	1.082461
C25	C27	1.385980
C26	H45	1.081916
C26	C28	1.386534
C27	C28	1.387289
C27	H46	1.081780
C28	H47	1.081485

Total SCF energy

	Value	Units
Total Energy	-2050.66140833	Eh
Nuclear Repulsion	2759.84967966	Eh
Electronic Energy	-4810.51108799	Eh
One Electron Energy	-8294.95519931	Eh
Two Electron Energy	3484.44411132	Eh
Potential Energy	-4095.19874984	Eh
Kinetic Energy	2044.53734151	Eh
Virial Ratio	2.00299533
Dispersion correction	-0.023576525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.37550	-11.44241	-1.06692
y	-1.51079	1.33075	-0.18005
z	23.40220	-22.99423	0.40797
μ [Debye]			2.93924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66140833	Eh
Final Single Point Energy	-2050.68498486
Nuclear Repulsion	2759.84967966	Eh
Dispersion correction	-0.023576525	Eh

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