Cypermethrin_beta_CONF308_gas

Title:	Cypermethrin_beta_CONF308_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457096
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_CONF308_gas
Cl	-1.492057	-0.549696	-1.476165
Cl	-3.998365	-1.341542	-2.675846
O	1.707716	-2.350922	-0.342392
O	0.711695	-2.160521	1.651810
O	0.832625	2.765134	1.772057
N	4.795167	-1.792351	-1.394194
C	-1.239331	-4.371111	0.567314
C	-1.797038	-3.013361	0.312049
C	-0.381613	-3.330433	-0.127528
C	-0.953992	-4.784953	1.989854
C	-1.688557	-5.513507	-0.313168
C	-2.828771	-2.737910	-0.710944
C	0.703399	-2.575485	0.525369
C	-2.779882	-1.682994	-1.514885
C	2.656501	-1.361228	0.041957
C	2.087070	0.015746	-0.200873
C	3.847035	-1.611453	-0.771901
C	1.758913	0.819564	0.876696
C	1.818630	0.435359	-1.499887
C	1.154911	2.053708	0.661214
C	1.211549	1.661246	-1.701657
C	0.870235	2.475646	-0.630464
C	0.633345	4.115936	1.680967
C	1.649013	4.961445	1.254669
C	-0.592889	4.624849	2.076191
C	1.425087	6.328417	1.223457
C	-0.801417	5.996238	2.049350
C	0.201633	6.850864	1.619099
H	-1.846823	-2.366700	1.184947
H	-0.237368	-3.487731	-1.189886
H	-0.144748	-5.516028	2.023638
H	-1.840360	-5.255174	2.418937
H	-0.677482	-3.949497	2.627361
H	-2.611377	-5.953024	0.070335
H	-0.933380	-6.300136	-0.333871
H	-1.870525	-5.204211	-1.342795
H	-3.682651	-3.400220	-0.792490
H	2.938316	-1.475793	1.093068
H	1.946001	0.491180	1.890982
H	2.077984	-0.188687	-2.345355
H	0.991323	1.993204	-2.707303
H	0.385364	3.426063	-0.808658
H	2.606332	4.554227	0.955336
H	-1.370217	3.949553	2.408625
H	2.215768	6.988951	0.893387
H	-1.756751	6.395374	2.362830
H	0.034431	7.919057	1.596529

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	1.715913
Cl2	C14	1.717300
O3	C13	1.346139
O3	C15	1.423872
O4	C13	1.200472
O5	C23	1.368458
O5	C20	1.357928
N6	C17	1.148445
C7	C9	1.517068
C7	C10	1.508742
C7	C11	1.510669
C7	C8	1.489860
C8	C9	1.515649
C8	H29	1.087474
C8	C12	1.478804
C9	H30	1.083584
C9	C13	1.474270
C10	H33	1.086674
C10	H31	1.091095
C10	H32	1.091269
C11	H34	1.091717
C11	H35	1.090645
C11	H36	1.090371
C12	C14	1.327237
C12	H37	1.083704
C15	C16	1.509727
C15	H38	1.094248
C15	C17	1.463676
C16	C18	1.383823
C16	C19	1.391249
C18	C20	1.390814
C18	H39	1.082411
C19	H40	1.082365
C19	C21	1.382772
C20	C22	1.388346
C21	H41	1.081674
C21	C22	1.388235
C22	H42	1.081733
C23	C24	1.388595
C23	C25	1.385224
C24	C26	1.385543
C24	H43	1.082537
C25	C27	1.387412
C25	H44	1.082024
C26	C28	1.387920
C26	H45	1.081863
C27	C28	1.386222
C27	H46	1.081777
C28	H47	1.081435

Total SCF energy

	Value	Units
Total Energy	-2050.65870940	Eh
Nuclear Repulsion	2828.83643725	Eh
Electronic Energy	-4879.49514665	Eh
One Electron Energy	-8433.29826588	Eh
Two Electron Energy	3553.80311923	Eh
Potential Energy	-4095.21014016	Eh
Kinetic Energy	2044.55143076	Eh
Virial Ratio	2.00298710
Dispersion correction	-0.026105894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.74566	-5.24242	-1.49676
y	-3.86775	4.10891	0.24116
z	15.66846	-15.31311	0.35535
μ [Debye]			3.95797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6587094	Eh
Final Single Point Energy	-2050.6848153
Nuclear Repulsion	2828.83643725	Eh
Dispersion correction	-0.026105894	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License