Cypermethrin_CONF3_gas

Title:	Cypermethrin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456677
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_CONF3_gas
Cl	-1.675751	0.095552	-1.714238
Cl	-4.486066	-0.375131	-1.343105
O	1.930164	-1.499282	-0.910925
O	1.545368	-1.446710	1.288686
O	0.806825	3.367250	-0.215982
N	4.808637	-2.425364	0.650888
C	-0.802125	-3.388573	0.633289
C	-1.320096	-1.988080	0.678802
C	-0.131268	-2.303658	-0.195000
C	-0.134135	-3.971358	1.853723
C	-1.571763	-4.409751	-0.171413
C	-2.639976	-1.622864	0.124294
C	1.169640	-1.719677	0.184675
C	-2.883095	-0.755948	-0.848575
C	3.186378	-0.884616	-0.704265
C	3.099826	0.527338	-0.154660
C	4.068934	-1.748183	0.091334
C	1.984951	1.298958	-0.444795
C	4.148178	1.073183	0.574375
C	1.902713	2.597257	0.038485
C	4.071316	2.385099	1.013868
C	2.945509	3.151982	0.762213
C	-0.425297	2.923009	0.171516
C	-1.515639	3.448365	-0.508362
C	-0.612824	2.022382	1.213879
C	-2.796594	3.063770	-0.149426
C	-1.902809	1.649900	1.560367
C	-2.999334	2.161033	0.883881
H	-1.066071	-1.442323	1.585203
H	-0.302610	-2.369077	-1.262131
H	0.366931	-3.226428	2.465569
H	0.604930	-4.721746	1.568518
H	-0.882575	-4.467233	2.474580
H	-2.354578	-4.865520	0.437859
H	-0.909646	-5.208684	-0.508096
H	-2.047871	-3.977924	-1.051941
H	-3.504379	-2.076874	0.595955
H	3.622449	-0.842658	-1.707045
H	1.161049	0.898829	-1.021878
H	5.019898	0.479699	0.816859
H	4.889395	2.805944	1.582510
H	2.866548	4.167385	1.126709
H	-1.352083	4.148905	-1.316637
H	0.229224	1.609306	1.753996
H	-3.642305	3.467817	-0.689689
H	-2.046677	0.952709	2.375755
H	-4.000604	1.856307	1.155324

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	1.712339
Cl2	C14	1.720203
O3	C13	1.351780
O3	C15	1.413717
O4	C13	1.197716
O5	C20	1.363310
O5	C23	1.365880
N6	C17	1.148406
C7	C8	1.493903
C7	C11	1.510858
C7	C10	1.508412
C7	C9	1.520905
C8	H29	1.088091
C8	C12	1.477479
C8	C9	1.508785
C9	H30	1.082777
C9	C13	1.475652
C10	H32	1.091165
C10	H31	1.086436
C10	H33	1.091567
C11	H34	1.091667
C11	H36	1.090176
C11	H35	1.090893
C12	C14	1.325566
C12	H37	1.084335
C15	H38	1.094297
C15	C17	1.468888
C15	C16	1.517620
C16	C19	1.388697
C16	C18	1.386550
C18	C20	1.387769
C18	H39	1.082563
C19	H40	1.082089
C19	C21	1.385708
C20	C22	1.385253
C21	C22	1.385237
C21	H41	1.081535
C22	H42	1.081728
C23	C25	1.390258
C23	C24	1.388193
C24	H43	1.082042
C24	C26	1.384772
C25	C27	1.386672
C25	H44	1.082314
C26	H45	1.081834
C26	C28	1.386997
C27	H46	1.082419
C27	C28	1.386094
C28	H47	1.081240

Total SCF energy

	Value	Units
Total Energy	-2050.65447285	Eh
Nuclear Repulsion	3017.71730992	Eh
Electronic Energy	-5068.37178277	Eh
One Electron Energy	-8811.09126294	Eh
Two Electron Energy	3742.71948017	Eh
Potential Energy	-4095.21126987	Eh
Kinetic Energy	2044.55679702	Eh
Virial Ratio	2.00298239
Dispersion correction	-0.032084487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.35616	-6.41008	-1.05392
y	-11.36293	11.37095	0.00802
z	14.09916	-14.48565	-0.38649
μ [Debye]			2.85337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65447285	Eh
Final Single Point Energy	-2050.68655733
Nuclear Repulsion	3017.71730992	Eh
Dispersion correction	-0.032084487	Eh

Report data

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