Cypermethrin_theta_CONF54_gas

Title:	Cypermethrin_theta_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457609
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_theta_CONF54_gas
Cl	2.096065	0.017960	-0.846221
Cl	4.264739	-0.886679	0.825236
O	-2.066255	-2.090613	-0.360889
O	-2.320029	-2.295686	1.850119
O	-0.170084	2.545416	-1.079038
N	-4.086914	-1.261564	-2.843877
C	0.217379	-4.111146	-0.154599
C	0.746800	-2.711314	-0.103055
C	-0.346125	-3.147425	0.866798
C	-0.569763	-4.532079	-1.373551
C	1.035841	-5.244381	0.420751
C	2.070299	-2.358303	0.423429
C	-1.670042	-2.491590	0.862586
C	2.716715	-1.228056	0.161276
C	-3.160932	-1.185164	-0.402446
C	-2.714107	0.207665	-0.030551
C	-3.666800	-1.236581	-1.775464
C	-1.644411	0.777133	-0.706973
C	-3.330936	0.887359	1.007448
C	-1.193528	2.037018	-0.346163
C	-2.880736	2.153047	1.351239
C	-1.816212	2.735527	0.684169
C	0.702779	3.440691	-0.524259
C	1.341161	3.184234	0.682201
C	0.984248	4.590876	-1.244141
C	2.265740	4.096568	1.164867
C	1.919014	5.490562	-0.754128
C	2.559250	5.250370	0.451793
H	0.398014	-2.073283	-0.905776
H	-0.023849	-3.334314	1.884691
H	0.104741	-4.994168	-2.096155
H	-1.068593	-3.707668	-1.874602
H	-1.325329	-5.273413	-1.108799
H	1.537829	-4.984832	1.352429
H	1.797212	-5.567957	-0.290804
H	0.393717	-6.100202	0.632752
H	2.565834	-3.054705	1.088188
H	-3.963385	-1.512288	0.266053
H	-1.152488	0.255585	-1.518994
H	-4.147007	0.430624	1.551338
H	-3.361012	2.694301	2.154982
H	-1.476999	3.724369	0.963115
H	1.128617	2.277015	1.232668
H	0.480012	4.769267	-2.184759
H	2.768165	3.895826	2.101793
H	2.143462	6.384986	-1.319783
H	3.287669	5.953741	0.831542

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	1.718375
Cl2	C14	1.718650
O3	C15	1.421226
O3	C13	1.347093
O4	C13	1.198367
O5	C20	1.357576
O5	C23	1.367913
N6	C17	1.148315
C7	C11	1.511664
C7	C8	1.497489
C7	C9	1.513125
C7	C10	1.510835
C8	H29	1.083096
C8	C12	1.467464
C8	C9	1.524891
C9	C13	1.477462
C9	H30	1.083926
C10	H31	1.091164
C10	H33	1.091123
C10	H32	1.086065
C11	H34	1.089670
C11	H36	1.090732
C11	H35	1.091191
C12	H37	1.082790
C12	C14	1.328170
C15	C16	1.509282
C15	C17	1.464146
C15	H38	1.094455
C16	C18	1.387836
C16	C19	1.385606
C18	C20	1.385926
C18	H39	1.083226
C19	C21	1.386664
C19	H40	1.081848
C20	C22	1.391846
C21	C22	1.384730
C21	H41	1.081491
C22	H42	1.081982
C23	C25	1.385778
C23	C24	1.388830
C24	C26	1.385701
C24	H43	1.082236
C25	C27	1.386844
C25	H44	1.082053
C26	C28	1.387761
C26	H45	1.081924
C27	C28	1.386304
C27	H46	1.081821
C28	H47	1.081450

Total SCF energy

	Value	Units
Total Energy	-2050.65724759	Eh
Nuclear Repulsion	2893.78435815	Eh
Electronic Energy	-4944.44160574	Eh
One Electron Energy	-8562.91058303	Eh
Two Electron Energy	3618.46897729	Eh
Potential Energy	-4095.20079365	Eh
Kinetic Energy	2044.54354606	Eh
Virial Ratio	2.00299025
Dispersion correction	-0.027184752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.20921	10.09038	0.88118
y	-8.12932	8.01629	-0.11303
z	3.45773	-2.37960	1.07812
μ [Debye]			3.55088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65724759	Eh
Final Single Point Energy	-2050.68443234
Nuclear Repulsion	2893.78435815	Eh
Dispersion correction	-0.027184752	Eh

Report data

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