Cypermethrin_beta_CONF172_gas

Title:	Cypermethrin_beta_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457033
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_CONF172_gas
Cl	-1.236994	-0.416920	1.855764
Cl	-4.109180	-0.496680	2.169607
O	1.122021	-1.662611	-1.179299
O	1.468334	-3.101867	0.501721
O	0.419516	3.305237	0.385430
N	3.269090	-0.083416	-3.159266
C	-1.371151	-4.219032	-0.320336
C	-1.459740	-3.272446	0.824699
C	-0.720560	-2.852525	-0.432518
C	-0.528313	-5.461691	-0.171068
C	-2.585826	-4.415686	-1.196150
C	-2.697377	-2.559964	1.206221
C	0.725111	-2.600182	-0.297497
C	-2.684416	-1.320997	1.682199
C	2.359719	-1.016772	-0.896403
C	2.121750	0.077454	0.115647
C	2.853922	-0.499073	-2.172572
C	1.438393	1.225364	-0.266067
C	2.476435	-0.122833	1.442203
C	1.119914	2.181076	0.687435
C	2.139793	0.833789	2.388599
C	1.466147	1.985132	2.019188
C	0.661948	3.973325	-0.782962
C	-0.433365	4.494567	-1.454962
C	1.949653	4.181673	-1.260648
C	-0.235878	5.234369	-2.610733
C	2.130679	4.913448	-2.423611
C	1.043598	5.443447	-3.102874
H	-0.796290	-3.496549	1.656250
H	-1.235401	-2.150229	-1.077266
H	-0.147163	-5.788209	-1.139838
H	-1.136605	-6.271805	0.234617
H	0.320897	-5.318707	0.492187
H	-3.241549	-5.181486	-0.777437
H	-2.289053	-4.744836	-2.192616
H	-3.171558	-3.503421	-1.313472
H	-3.651968	-3.066767	1.130745
H	3.095859	-1.731796	-0.517456
H	1.153524	1.375135	-1.301087
H	2.991608	-1.026319	1.738523
H	2.407420	0.682524	3.425534
H	1.203790	2.735847	2.752722
H	-1.428850	4.322945	-1.067236
H	2.805520	3.781235	-0.732794
H	-1.091357	5.642104	-3.132722
H	3.133615	5.072038	-2.796736
H	1.193420	6.014862	-4.008635

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	1.715375
Cl2	C14	1.716688
O3	C13	1.346904
O3	C15	1.424442
O4	C13	1.201173
O5	C23	1.367573
O5	C20	1.358493
N6	C17	1.148347
C7	C8	1.488280
C7	C10	1.508926
C7	C11	1.510350
C7	C9	1.517628
C8	H29	1.087136
C8	C9	1.517668
C8	C12	1.478153
C9	H30	1.083504
C9	C13	1.473727
C10	H33	1.086973
C10	H32	1.091276
C10	H31	1.091057
C11	H35	1.090577
C11	H36	1.090447
C11	H34	1.091670
C12	H37	1.083416
C12	C14	1.327314
C15	C17	1.463166
C15	H38	1.093966
C15	C16	1.509372
C16	C19	1.387684
C16	C18	1.389381
C18	C20	1.387076
C18	H39	1.083904
C19	C21	1.387126
C19	H40	1.081432
C20	C22	1.389906
C21	C22	1.384144
C21	H41	1.081545
C22	H42	1.081886
C23	C25	1.389164
C23	C24	1.386718
C24	C26	1.386404
C24	H43	1.082024
C25	H44	1.082353
C25	C27	1.385911
C26	H45	1.081926
C26	C28	1.386714
C27	H46	1.081783
C27	C28	1.387099
C28	H47	1.081372

Total SCF energy

	Value	Units
Total Energy	-2050.65836220	Eh
Nuclear Repulsion	2877.01296052	Eh
Electronic Energy	-4927.67132273	Eh
One Electron Energy	-8529.76218218	Eh
Two Electron Energy	3602.09085945	Eh
Potential Energy	-4095.20269005	Eh
Kinetic Energy	2044.54432785	Eh
Virial Ratio	2.00299041
Dispersion correction	-0.026802780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.54861	-7.37676	-0.82815
y	-10.84350	10.21252	-0.63098
z	-13.54521	14.11315	0.56794
μ [Debye]			3.01450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6583622	Eh
Final Single Point Energy	-2050.68516498
Nuclear Repulsion	2877.01296052	Eh
Dispersion correction	-0.026802780	Eh

Report data

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