Cypermethrin_theta_CONF85_gas

Title:	Cypermethrin_theta_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457633
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_CONF85_gas
Cl	0.868908	-6.148917	-1.139980
Cl	3.626973	-5.778209	-1.899922
O	-0.386142	0.001462	-0.998092
O	-1.488601	-1.788654	-0.230171
O	-1.393353	4.138141	2.173177
N	-1.179927	2.330815	-3.215355
C	1.254289	-2.330042	1.199093
C	1.089386	-3.227560	0.009475
C	0.902091	-1.731043	-0.149164
C	0.222273	-2.415773	2.297082
C	2.637853	-2.019593	1.719843
C	2.229779	-3.877803	-0.646798
C	-0.452600	-1.220512	-0.441075
C	2.230902	-5.103000	-1.157787
C	-1.629259	0.639216	-1.275091
C	-2.177098	1.336343	-0.054083
C	-1.359350	1.584447	-2.360897
C	-1.505916	2.438674	0.462817
C	-3.319985	0.852335	0.562433
C	-2.002165	3.072022	1.592996
C	-3.800624	1.488223	1.698231
C	-3.153069	2.596216	2.212800
C	-0.642366	4.997741	1.417383
C	0.611308	5.344902	1.895344
C	-1.131426	5.551829	0.241188
C	1.380986	6.257795	1.189547
C	-0.346486	6.452147	-0.460933
C	0.909462	6.809739	0.008377
H	0.163614	-3.791098	-0.002558
H	1.701998	-1.183485	-0.634818
H	0.117174	-1.455467	2.805136
H	0.543589	-3.148991	3.038536
H	-0.759277	-2.714666	1.939106
H	2.999771	-2.834306	2.348902
H	2.616491	-1.113664	2.326964
H	3.371820	-1.859919	0.930816
H	3.155836	-3.322987	-0.731404
H	-2.359293	-0.088996	-1.641940
H	-0.608890	2.805627	-0.021691
H	-3.825623	-0.018348	0.167615
H	-4.693269	1.119377	2.185028
H	-3.528382	3.100998	3.093204
H	0.973057	4.905735	2.815730
H	-2.113419	5.283357	-0.126787
H	2.358450	6.531262	1.564254
H	-0.724153	6.878692	-1.380486
H	1.515682	7.514758	-0.543786

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	1.717349
Cl2	C14	1.719211
O3	C13	1.344584
O3	C15	1.424359
O4	C13	1.200235
O5	C20	1.357892
O5	C23	1.368984
N6	C17	1.148632
C7	C11	1.510566
C7	C8	1.499307
C7	C10	1.509300
C7	C9	1.516786
C8	H29	1.083870
C8	C12	1.467653
C8	C9	1.516512
C9	H30	1.084219
C9	C13	1.476835
C10	H32	1.091149
C10	H31	1.091491
C10	H33	1.086703
C11	H35	1.090761
C11	H36	1.089388
C11	H34	1.091081
C12	C14	1.327486
C12	H37	1.082848
C15	C17	1.464680
C15	C16	1.508965
C15	H38	1.094450
C16	C19	1.385838
C16	C18	1.390253
C18	C20	1.387335
C18	H39	1.083540
C19	C21	1.387589
C19	H40	1.081499
C20	C22	1.391089
C21	H41	1.081589
C21	C22	1.382663
C22	H42	1.082024
C23	C25	1.389110
C23	C24	1.385881
C24	C26	1.387057
C24	H43	1.082054
C25	C27	1.385524
C25	H44	1.082494
C26	H45	1.081954
C26	C28	1.386413
C27	C28	1.387634
C27	H46	1.081735
C28	H47	1.081406

Total SCF energy

	Value	Units
Total Energy	-2050.66208165	Eh
Nuclear Repulsion	2699.14828697	Eh
Electronic Energy	-4749.81036862	Eh
One Electron Energy	-8173.66110349	Eh
Two Electron Energy	3423.85073487	Eh
Potential Energy	-4095.19442730	Eh
Kinetic Energy	2044.53234565	Eh
Virial Ratio	2.00299811
Dispersion correction	-0.023326161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.04949	5.32923	0.27974
y	31.84149	-31.61378	0.22771
z	21.07918	-19.71022	1.36896
μ [Debye]			3.59839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66208165	Eh
Final Single Point Energy	-2050.68540781
Nuclear Repulsion	2699.14828697	Eh
Dispersion correction	-0.023326161	Eh

Report data

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