Cypermethrin_theta_CONF4_gas

Title:	Cypermethrin_theta_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457598
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_CONF4_gas
Cl	1.632095	0.008357	2.087623
Cl	4.441237	-0.254861	1.485152
O	-1.619990	-1.383660	0.069257
O	-1.748374	-2.700208	1.877543
O	-0.778858	3.477568	-0.282488
N	-4.580687	-2.383912	-1.105205
C	0.753028	-3.266028	-0.647542
C	1.156107	-1.869711	-0.302231
C	0.280718	-2.642073	0.655260
C	-0.206445	-3.490119	-1.791030
C	1.764283	-4.376234	-0.489924
C	2.539518	-1.518513	0.086456
C	-1.119910	-2.276627	0.950996
C	2.831825	-0.700806	1.087866
C	-2.930266	-0.896392	0.276142
C	-2.981120	0.560083	-0.139773
C	-3.860744	-1.727221	-0.497095
C	-1.833457	1.332344	-0.026889
C	-4.171585	1.135519	-0.563647
C	-1.874731	2.677277	-0.370875
C	-4.204570	2.487039	-0.872108
C	-3.061505	3.263091	-0.787929
C	0.458023	2.951895	-0.541227
C	1.483550	3.243485	0.342925
C	0.699020	2.186187	-1.676216
C	2.760371	2.762253	0.091590
C	1.976941	1.704892	-1.910646
C	3.011538	1.987389	-1.029497
H	0.653816	-1.087659	-0.866506
H	0.767512	-3.038888	1.538724
H	-0.873235	-2.648794	-1.963986
H	-0.821478	-4.374005	-1.615256
H	0.352523	-3.657982	-2.713131
H	1.261311	-5.329404	-0.322343
H	2.441229	-4.208511	0.348089
H	2.369435	-4.477307	-1.393089
H	3.361919	-1.907937	-0.502280
H	-3.205440	-0.990824	1.332554
H	-0.905254	0.897013	0.318387
H	-5.069978	0.540289	-0.663821
H	-5.130916	2.937191	-1.202507
H	-3.079019	4.313309	-1.046931
H	1.278759	3.839540	1.222335
H	-0.101915	1.971274	-2.372263
H	3.558921	2.982906	0.787032
H	2.164961	1.111262	-2.795782
H	4.006038	1.605510	-1.215189

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	1.715161
Cl2	C14	1.716657
O3	C13	1.350901
O3	C15	1.413172
O4	C13	1.197028
O5	C20	1.359859
O5	C23	1.368632
N6	C17	1.148633
C7	C11	1.509979
C7	C8	1.493792
C7	C10	1.509427
C7	C9	1.519766
C8	C12	1.479271
C8	H29	1.087340
C8	C9	1.509847
C9	C13	1.477420
C9	H30	1.083946
C10	H33	1.091281
C10	H31	1.087359
C10	H32	1.091062
C11	H34	1.090687
C11	H36	1.091848
C11	H35	1.090253
C12	C14	1.325485
C12	H37	1.083792
C15	H38	1.095739
C15	C17	1.467638
C15	C16	1.515550
C16	C19	1.388525
C16	C18	1.387898
C18	H39	1.081799
C18	C20	1.388839
C19	H40	1.082332
C19	C21	1.386666
C20	C22	1.387640
C21	H41	1.081627
C21	C22	1.384175
C22	H42	1.081826
C23	C24	1.385083
C23	C25	1.390176
C24	H43	1.081935
C24	C26	1.387453
C25	C27	1.385527
C25	H44	1.082666
C26	H45	1.081670
C26	C28	1.385762
C27	H46	1.082226
C27	C28	1.388027
C28	H47	1.081362

Total SCF energy

	Value	Units
Total Energy	-2050.65622602	Eh
Nuclear Repulsion	2987.79375940	Eh
Electronic Energy	-5038.44998542	Eh
One Electron Energy	-8750.62868497	Eh
Two Electron Energy	3712.17869955	Eh
Potential Energy	-4095.19577307	Eh
Kinetic Energy	2044.53954705	Eh
Virial Ratio	2.00299171
Dispersion correction	-0.031469882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.74054	7.08266	1.34212
y	-9.73285	10.21430	0.48145
z	-18.06295	17.51087	-0.55208
μ [Debye]			3.88644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65622602	Eh
Final Single Point Energy	-2050.6876959
Nuclear Repulsion	2987.7937594	Eh
Dispersion correction	-0.031469882	Eh

Report data

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