Cypermethrin_beta_CONF159_gas

Title:	Cypermethrin_beta_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457031
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_CONF159_gas
Cl	-2.396016	-0.951684	-1.936083
Cl	-4.550761	-2.620016	-2.901194
O	1.230760	-1.772924	-0.354814
O	0.052160	-1.273563	1.479718
O	0.741673	4.008939	0.671388
N	4.286082	-1.108849	-1.417885
C	-1.318591	-4.051206	0.929319
C	-2.155696	-2.949372	0.376123
C	-0.688733	-3.016642	0.011967
C	-1.016170	-4.062469	2.407242
C	-1.448299	-5.432402	0.331994
C	-3.174390	-3.175733	-0.672213
C	0.197048	-1.939959	0.492914
C	-3.351690	-2.358079	-1.701552
C	2.073575	-0.659237	-0.102256
C	1.448197	0.636947	-0.563593
C	3.308676	-0.926137	-0.843137
C	1.405309	1.719335	0.299735
C	0.922847	0.732601	-1.846604
C	0.851695	2.919596	-0.133423
C	0.354212	1.926358	-2.257568
C	0.322581	3.023660	-1.411463
C	1.717417	4.300362	1.582668
C	3.068102	4.242538	1.261765
C	1.307623	4.724986	2.837704
C	4.006702	4.611040	2.213242
C	2.257190	5.099973	3.775805
C	3.608730	5.040773	3.470988
H	-2.396678	-2.155473	1.079117
H	-0.459086	-3.370869	-0.986187
H	-0.977450	-3.066785	2.840669
H	-0.061438	-4.552336	2.603776
H	-1.788396	-4.625678	2.933414
H	-1.640986	-5.409162	-0.740880
H	-2.264317	-5.981776	0.805548
H	-0.532153	-6.002774	0.489267
H	-3.830191	-4.034684	-0.590877
H	2.324053	-0.592537	0.961630
H	1.789849	1.626091	1.307961
H	0.959136	-0.112967	-2.521030
H	-0.056991	2.011635	-3.254339
H	-0.112282	3.960835	-1.732617
H	3.387156	3.922094	0.278026
H	0.251213	4.766020	3.068282
H	5.058435	4.568372	1.962641
H	1.935234	5.434469	4.753197
H	4.346965	5.330339	4.206404

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	1.716469
Cl2	C14	1.716253
O3	C15	1.419303
O3	C13	1.347258
O4	C13	1.199524
O5	C20	1.358858
O5	C23	1.366541
N6	C17	1.148495
C7	C10	1.508589
C7	C11	1.510405
C7	C9	1.519401
C7	C8	1.490238
C8	C9	1.512982
C8	H29	1.087450
C8	C12	1.479184
C9	C13	1.474844
C9	H30	1.083755
C10	H31	1.086621
C10	H32	1.090921
C10	H33	1.091052
C11	H36	1.090588
C11	H34	1.090288
C11	H35	1.091765
C12	H37	1.083738
C12	C14	1.326474
C15	C16	1.511298
C15	H38	1.095008
C15	C17	1.464792
C16	C18	1.385185
C16	C19	1.389698
C18	C20	1.390950
C18	H39	1.083091
C19	H40	1.082198
C19	C21	1.384663
C20	C22	1.387147
C21	C22	1.385989
C21	H41	1.081625
C22	H42	1.081916
C23	C24	1.389486
C23	C25	1.386850
C24	C26	1.386388
C24	H43	1.082692
C25	C27	1.386480
C25	H44	1.082059
C26	C28	1.387435
C26	H45	1.082018
C27	C28	1.386751
C27	H46	1.082053
C28	H47	1.081516

Total SCF energy

	Value	Units
Total Energy	-2050.65955751	Eh
Nuclear Repulsion	2786.67308236	Eh
Electronic Energy	-4837.33263988	Eh
One Electron Energy	-8348.84724613	Eh
Two Electron Energy	3511.51460625	Eh
Potential Energy	-4095.19582338	Eh
Kinetic Energy	2044.53626586	Eh
Virial Ratio	2.00299495
Dispersion correction	-0.025207979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.33611	-15.27488	-0.93876
y	-2.60179	2.20666	-0.39513
z	23.60298	-22.79585	0.80712
μ [Debye]			3.30322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65955751	Eh
Final Single Point Energy	-2050.68476549
Nuclear Repulsion	2786.67308236	Eh
Dispersion correction	-0.025207979	Eh

Report data

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