Cypermethrin_CONF146_gas

Title:	Cypermethrin_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456621
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_CONF146_gas
Cl	-3.567553	-4.549990	-1.097497
Cl	-2.812466	-6.817667	0.516980
O	1.877413	-1.377769	0.363695
O	0.074481	-0.923801	-0.881048
O	1.254724	4.006707	-1.608179
N	5.145039	-1.104059	-0.047250
C	-1.354325	-1.986283	1.736766
C	-1.450757	-2.979031	0.614438
C	-0.102152	-2.407159	0.991472
C	-1.951062	-0.616836	1.520422
C	-1.463683	-2.460133	3.166482
C	-1.713349	-4.405220	0.849393
C	0.575846	-1.496279	0.046057
C	-2.582139	-5.148830	0.174938
C	2.637914	-0.471317	-0.426090
C	2.385629	0.963798	-0.032065
C	4.038593	-0.837861	-0.202696
C	1.910114	1.857988	-0.973892
C	2.611601	1.372430	1.277944
C	1.675011	3.180969	-0.615968
C	2.362708	2.687543	1.625581
C	1.897279	3.600224	0.689028
C	0.595788	5.164089	-1.290077
C	-0.644415	5.123240	-0.667202
C	1.170002	6.372396	-1.649370
C	-1.310066	6.309329	-0.403333
C	0.489958	7.553179	-1.386814
C	-0.746696	7.526771	-0.760720
H	-1.863194	-2.578036	-0.304503
H	0.568985	-3.050379	1.549943
H	-1.932924	-0.304586	0.479270
H	-1.417836	0.134148	2.106335
H	-2.991284	-0.617358	1.849578
H	-2.510326	-2.583902	3.448737
H	-1.020659	-1.726856	3.841836
H	-0.959965	-3.409295	3.345289
H	-1.154793	-4.908262	1.629212
H	2.418731	-0.608865	-1.489915
H	1.710278	1.539742	-1.989264
H	2.986805	0.674920	2.015695
H	2.542382	3.018952	2.639509
H	1.719762	4.627433	0.978503
H	-1.086099	4.171689	-0.399701
H	2.135694	6.382672	-2.137450
H	-2.278428	6.280543	0.078287
H	0.934869	8.497829	-1.669948
H	-1.272492	8.449501	-0.556507

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	1.717190
Cl2	C14	1.719029
O3	C13	1.344996
O3	C15	1.422595
O4	C13	1.199426
O5	C23	1.369277
O5	C20	1.357559
N6	C17	1.148585
C7	C10	1.509399
C7	C11	1.510159
C7	C9	1.516752
C7	C8	1.501489
C8	C12	1.469072
C8	H29	1.084137
C8	C9	1.512590
C9	C13	1.477563
C9	H30	1.084457
C10	H31	1.087118
C10	H33	1.091057
C10	H32	1.091605
C11	H34	1.091077
C11	H36	1.089317
C11	H35	1.090903
C12	H37	1.083122
C12	C14	1.327645
C15	C16	1.509456
C15	C17	1.464978
C15	H38	1.094844
C16	C18	1.383014
C16	C19	1.390743
C18	C20	1.390562
C18	H39	1.082680
C19	H40	1.082393
C19	C21	1.382867
C20	C22	1.388594
C21	C22	1.388071
C21	H41	1.081741
C22	H42	1.081881
C23	C25	1.385214
C23	C24	1.388433
C24	H43	1.082631
C24	C26	1.385469
C25	H44	1.082076
C25	C27	1.387676
C26	H45	1.081902
C26	C28	1.388264
C27	H46	1.081885
C27	C28	1.386364
C28	H47	1.081478

Total SCF energy

	Value	Units
Total Energy	-2050.66118008	Eh
Nuclear Repulsion	2671.18747735	Eh
Electronic Energy	-4721.84865743	Eh
One Electron Energy	-8117.58003785	Eh
Two Electron Energy	3395.73138042	Eh
Potential Energy	-4095.19219250	Eh
Kinetic Energy	2044.53101242	Eh
Virial Ratio	2.00299832
Dispersion correction	-0.023220838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.30427	-6.45709	-1.15283
y	38.50854	-37.20807	1.30046
z	14.78071	-13.69955	1.08116
μ [Debye]			5.20239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66118008	Eh
Final Single Point Energy	-2050.68440092
Nuclear Repulsion	2671.18747735	Eh
Dispersion correction	-0.023220838	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License