Cypermethrin_beta_CONF233_gas

Title:	Cypermethrin_beta_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457061
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_CONF233_gas
Cl	-1.053074	-0.523151	-2.260712
Cl	-2.932463	-1.701279	-4.112719
O	1.337486	-2.017580	0.427130
O	-0.289100	-1.177602	1.715479
O	0.388534	3.539827	0.215288
N	4.637748	-1.912255	0.595690
C	-1.966781	-3.623352	0.661945
C	-2.217232	-2.415215	-0.172529
C	-0.790387	-2.858252	0.086017
C	-2.279301	-3.564740	2.136989
C	-2.193536	-4.986865	0.052325
C	-2.747355	-2.468404	-1.552053
C	0.064429	-1.937471	0.855535
C	-2.305514	-1.668930	-2.514995
C	2.211889	-0.976754	0.849447
C	1.989798	0.253812	0.002677
C	3.566991	-1.510408	0.700866
C	1.342649	1.348795	0.555909
C	2.341448	0.243957	-1.341490
C	1.056078	2.449493	-0.243745
C	2.038842	1.341627	-2.129689
C	1.400069	2.445578	-1.588421
C	0.501801	3.911182	1.526940
C	-0.665726	4.165761	2.228870
C	1.742016	4.087999	2.127210
C	-0.590198	4.608958	3.540888
C	1.802965	4.521879	3.441996
C	0.640937	4.784032	4.153983
H	-2.500628	-1.525325	0.384443
H	-0.286197	-3.344478	-0.740852
H	-3.308963	-3.883663	2.305814
H	-2.165971	-2.568337	2.555182
H	-1.630365	-4.239905	2.696670
H	-3.239428	-5.283341	0.151185
H	-1.588790	-5.738090	0.561695
H	-1.936535	-5.021281	-1.006739
H	-3.544768	-3.162192	-1.789774
H	2.058094	-0.741942	1.907071
H	1.042989	1.332144	1.595867
H	2.847272	-0.610753	-1.772178
H	2.308510	1.343171	-3.177110
H	1.163464	3.305972	-2.200293
H	-1.622427	4.022031	1.744150
H	2.651342	3.896203	1.571646
H	-1.502219	4.810258	4.087105
H	2.768456	4.661749	3.909769
H	0.696072	5.124942	5.178864

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	1.716414
Cl2	C14	1.716634
O3	C13	1.345594
O3	C15	1.423464
O4	C13	1.200786
O5	C20	1.358365
O5	C23	1.367905
N6	C17	1.148505
C7	C10	1.508926
C7	C11	1.510703
C7	C9	1.516896
C7	C8	1.489519
C8	H29	1.087398
C8	C12	1.478833
C8	C9	1.516250
C9	C13	1.473332
C9	H30	1.083668
C10	H32	1.086530
C10	H31	1.091063
C10	H33	1.090967
C11	H34	1.091587
C11	H36	1.090344
C11	H35	1.090649
C12	C14	1.327268
C12	H37	1.083384
C15	C17	1.463955
C15	H38	1.094239
C15	C16	1.510178
C16	C18	1.387031
C16	C19	1.389439
C18	C20	1.390362
C18	H39	1.082398
C19	H40	1.082534
C19	C21	1.384813
C20	C22	1.387984
C21	H41	1.081579
C21	C22	1.385536
C22	H42	1.081964
C23	C25	1.389144
C23	C24	1.385870
C24	C26	1.386910
C24	H43	1.082076
C25	H44	1.082733
C25	C27	1.385868
C26	H45	1.081969
C26	C28	1.386445
C27	H46	1.081919
C27	C28	1.387789
C28	H47	1.081499

Total SCF energy

	Value	Units
Total Energy	-2050.65902343	Eh
Nuclear Repulsion	2859.66658337	Eh
Electronic Energy	-4910.32560680	Eh
One Electron Energy	-8494.95531545	Eh
Two Electron Energy	3584.62970864	Eh
Potential Energy	-4095.20415460	Eh
Kinetic Energy	2044.54513117	Eh
Virial Ratio	2.00299034
Dispersion correction	-0.026352054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84585	0.44557	-1.40028
y	-3.81026	3.75521	-0.05505
z	25.48447	-25.17111	0.31336
μ [Debye]			3.64994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65902343	Eh
Final Single Point Energy	-2050.68537548
Nuclear Repulsion	2859.66658337	Eh
Dispersion correction	-0.026352054	Eh

Report data

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