Cypermethrin_theta_CONF33_gas

Title:	Cypermethrin_theta_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457588
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_CONF33_gas
Cl	1.659541	-5.478420	0.489297
Cl	3.732727	-5.286702	-1.506762
O	-1.196912	-0.203127	-1.357691
O	-1.409623	-1.451671	0.485789
O	-1.721228	4.393570	0.887484
N	-3.282660	0.897488	-3.685910
C	1.701968	-0.995936	0.638328
C	1.399866	-2.367763	0.114608
C	0.743997	-1.158875	-0.525457
C	1.195126	-0.644577	2.015300
C	3.022027	-0.337287	0.313068
C	2.374624	-3.149208	-0.655976
C	-0.714094	-0.983574	-0.371716
C	2.558384	-4.460593	-0.561332
C	-2.584785	0.084243	-1.303053
C	-2.920067	1.144411	-0.279425
C	-2.951730	0.536794	-2.647033
C	-2.117899	2.271047	-0.166173
C	-4.049974	1.001908	0.510973
C	-2.452370	3.252728	0.756216
C	-4.386059	2.000877	1.411113
C	-3.588433	3.124811	1.543917
C	-0.357701	4.325014	0.907798
C	0.340912	5.325461	0.248043
C	0.320311	3.332876	1.605849
C	1.726672	5.332472	0.289462
C	1.706283	3.350208	1.634178
C	2.416013	4.344266	0.976346
H	0.732801	-2.948276	0.741557
H	1.132365	-0.841727	-1.486682
H	0.268914	-1.151122	2.273830
H	1.024274	0.430046	2.098361
H	1.944389	-0.919352	2.759456
H	2.937119	0.745087	0.421221
H	3.361502	-0.530609	-0.703712
H	3.800918	-0.684943	0.993566
H	3.004725	-2.627451	-1.365411
H	-3.158393	-0.823407	-1.086831
H	-1.242118	2.390025	-0.792649
H	-4.663900	0.114401	0.428394
H	-5.268190	1.895672	2.027927
H	-3.837582	3.904331	2.251496
H	-0.203493	6.092301	-0.287092
H	-0.227278	2.561115	2.132313
H	2.269176	6.114875	-0.224374
H	2.234416	2.584427	2.188077
H	3.497053	4.352683	1.005881

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	1.716890
Cl2	C14	1.719121
O3	C13	1.346981
O3	C15	1.418365
O4	C13	1.199246
O5	C23	1.365400
O5	C20	1.361367
N6	C17	1.148425
C7	C9	1.516131
C7	C8	1.499152
C7	C11	1.510685
C7	C10	1.508772
C8	C9	1.516990
C8	H29	1.083991
C8	C12	1.467859
C9	H30	1.084143
C9	C13	1.476616
C10	H32	1.091286
C10	H33	1.091176
C10	H31	1.086874
C11	H36	1.091152
C11	H34	1.091073
C11	H35	1.089247
C12	C14	1.327575
C12	H37	1.082846
C15	C17	1.464832
C15	H38	1.095266
C15	C16	1.511352
C16	C19	1.386263
C16	C18	1.387663
C18	C20	1.387937
C18	H39	1.083338
C19	H40	1.082309
C19	C21	1.386053
C20	C22	1.388335
C21	H41	1.081519
C21	C22	1.384584
C22	H42	1.081848
C23	C24	1.387167
C23	C25	1.389717
C24	C26	1.386397
C24	H43	1.082030
C25	H44	1.082882
C25	C27	1.386370
C26	C28	1.386922
C26	H45	1.081893
C27	C28	1.387303
C27	H46	1.082658
C28	H47	1.081476

Total SCF energy

	Value	Units
Total Energy	-2050.66037742	Eh
Nuclear Repulsion	2780.98533546	Eh
Electronic Energy	-4831.64571287	Eh
One Electron Energy	-8336.79897455	Eh
Two Electron Energy	3505.15326168	Eh
Potential Energy	-4095.19328676	Eh
Kinetic Energy	2044.53290935	Eh
Virial Ratio	2.00299700
Dispersion correction	-0.025777838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33440	1.20767	0.87327
y	33.88319	-33.34676	0.53642
z	13.76401	-12.51854	1.24548
μ [Debye]			4.09976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66037742	Eh
Final Single Point Energy	-2050.68615525
Nuclear Repulsion	2780.98533546	Eh
Dispersion correction	-0.025777838	Eh

Report data

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