Cypermethrin_theta_CONF184_gas

Title:	Cypermethrin_theta_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457540
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_CONF184_gas
Cl	1.346023	-0.086937	-1.063702
Cl	4.059726	-1.060595	-1.304451
O	-2.065897	-2.061912	0.151223
O	-1.332334	-1.738625	2.240881
O	-0.783065	3.132588	1.440701
N	-5.078039	-1.644445	-1.155553
C	0.046671	-4.285972	-0.081417
C	0.544857	-2.992741	-0.631449
C	-0.011380	-3.043485	0.785119
C	-1.198029	-4.897827	-0.678328
C	1.045456	-5.324015	0.376153
C	1.971549	-2.675462	-0.834750
C	-1.189209	-2.236381	1.158926
C	2.406269	-1.437910	-1.038600
C	-3.011100	-1.005212	0.307182
C	-2.379261	0.294552	-0.127890
C	-4.162805	-1.370583	-0.518094
C	-1.886590	1.161540	0.835276
C	-2.189223	0.563959	-1.478294
C	-1.203491	2.307999	0.447633
C	-1.508921	1.709297	-1.852372
C	-1.010029	2.585554	-0.900054
C	0.335538	3.899225	1.252838
C	0.235063	5.263157	1.473985
C	1.549694	3.324302	0.900350
C	1.364179	6.058890	1.343734
C	2.667210	4.131883	0.764325
C	2.580524	5.499647	0.983841
H	-0.120928	-2.516184	-1.343822
H	0.725569	-3.021076	1.579321
H	-0.917658	-5.579665	-1.482736
H	-1.882574	-4.164157	-1.094453
H	-1.740887	-5.477631	0.069520
H	1.395253	-5.919686	-0.469062
H	0.582413	-6.005334	1.090784
H	1.918101	-4.889394	0.864022
H	2.704896	-3.472199	-0.830579
H	-3.348701	-0.938707	1.345375
H	-2.011673	0.949639	1.889258
H	-2.573069	-0.108856	-2.234319
H	-1.364102	1.929948	-2.901294
H	-0.484033	3.479228	-1.209040
H	-0.718606	5.691488	1.752563
H	1.624045	2.256392	0.739822
H	1.287534	7.123555	1.519422
H	3.613378	3.684400	0.490795
H	3.457510	6.123957	0.879862

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	1.717521
Cl2	C14	1.716672
O3	C13	1.347029
O3	C15	1.426305
O4	C13	1.199530
O5	C20	1.357531
O5	C23	1.369050
N6	C17	1.148481
C7	C9	1.515925
C7	C11	1.511448
C7	C8	1.491030
C7	C10	1.509949
C8	H29	1.085289
C8	C12	1.475618
C8	C9	1.522708
C9	H30	1.083676
C9	C13	1.475950
C10	H33	1.090937
C10	H32	1.086293
C10	H31	1.091138
C11	H36	1.090147
C11	H35	1.090551
C11	H34	1.091591
C12	C14	1.327430
C12	H37	1.082869
C15	H38	1.093729
C15	C17	1.463216
C15	C16	1.509270
C16	C18	1.386392
C16	C19	1.390067
C18	C20	1.389698
C18	H39	1.082324
C19	H40	1.082401
C19	C21	1.383671
C20	C22	1.389505
C21	H41	1.081618
C21	C22	1.386950
C22	H42	1.082034
C23	C25	1.388870
C23	C24	1.385392
C24	C26	1.387465
C24	H43	1.081923
C25	C27	1.385472
C25	H44	1.082464
C26	H45	1.081782
C26	C28	1.386280
C27	H46	1.081801
C27	C28	1.387977
C28	H47	1.081517

Total SCF energy

	Value	Units
Total Energy	-2050.65647381	Eh
Nuclear Repulsion	2897.55151248	Eh
Electronic Energy	-4948.20798629	Eh
One Electron Energy	-8570.34515021	Eh
Two Electron Energy	3622.13716393	Eh
Potential Energy	-4095.19720412	Eh
Kinetic Energy	2044.54073031	Eh
Virial Ratio	2.00299126
Dispersion correction	-0.027902368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.17468	6.67519	1.50052
y	-8.84815	8.65159	-0.19655
z	4.14583	-4.40140	-0.25557
μ [Debye]			3.90105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65647381	Eh
Final Single Point Energy	-2050.68437618
Nuclear Repulsion	2897.55151248	Eh
Dispersion correction	-0.027902368	Eh

Report data

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