Cypermethrin_CONF142_gas

Title:	Cypermethrin_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456618
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_CONF142_gas
Cl	-4.199468	-3.558696	-0.470524
Cl	-3.330082	-6.234301	0.165169
O	1.519027	-1.108246	-0.365242
O	-0.524639	-0.198048	-0.313905
O	1.189247	4.535877	0.655386
N	4.080058	-0.782828	-2.443751
C	-0.830228	-2.108167	2.164347
C	-1.554290	-2.659682	0.972952
C	-0.100359	-2.249551	0.842106
C	-1.246002	-0.749293	2.672769
C	-0.376961	-3.034052	3.268353
C	-1.910552	-4.078013	0.850640
C	0.227404	-1.076017	0.008304
C	-3.001749	-4.549552	0.259766
C	1.987359	0.017896	-1.100079
C	2.339385	1.163833	-0.182752
C	3.159281	-0.448709	-1.844366
C	1.589806	2.329162	-0.231222
C	3.380774	1.029790	0.727881
C	1.901000	3.379166	0.625561
C	3.669098	2.076201	1.587016
C	2.939775	3.253566	1.537002
C	0.628229	5.019806	-0.494893
C	-0.706918	5.388364	-0.457327
C	1.379747	5.193932	-1.650078
C	-1.293120	5.943452	-1.584993
C	0.779178	5.741421	-2.772390
C	-0.556109	6.118113	-2.746080
H	-2.248565	-1.967547	0.510722
H	0.633944	-3.046156	0.804845
H	-0.405233	-0.238285	3.144720
H	-2.026446	-0.867410	3.425908
H	-1.635009	-0.101876	1.891522
H	0.018316	-3.981494	2.903990
H	-1.203445	-3.256865	3.944774
H	0.412748	-2.560952	3.853153
H	-1.233986	-4.814795	1.265090
H	1.236889	0.340387	-1.828447
H	0.759802	2.411545	-0.921462
H	3.968355	0.121192	0.761668
H	4.480353	1.982739	2.296267
H	3.168986	4.077266	2.200035
H	-1.275336	5.245775	0.452158
H	2.425017	4.912833	-1.671055
H	-2.334751	6.233964	-1.554308
H	1.363987	5.880252	-3.671957
H	-1.017227	6.548126	-3.624745

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	1.717454
Cl2	C14	1.719049
O3	C13	1.344941
O3	C15	1.423909
O4	C13	1.200090
O5	C23	1.368236
O5	C20	1.358478
N6	C17	1.148359
C7	C8	1.499285
C7	C11	1.510478
C7	C9	1.516911
C7	C10	1.509271
C8	H29	1.083847
C8	C9	1.516326
C8	C12	1.467496
C9	C13	1.476427
C9	H30	1.084052
C10	H31	1.091219
C10	H33	1.086656
C10	H32	1.090992
C11	H34	1.089335
C11	H35	1.090993
C11	H36	1.090621
C12	C14	1.327476
C12	H37	1.082755
C15	C16	1.509498
C15	C17	1.464611
C15	H38	1.094407
C16	C19	1.389860
C16	C18	1.386438
C18	C20	1.390477
C18	H39	1.082647
C19	C21	1.384276
C19	H40	1.082563
C20	C22	1.387643
C21	C22	1.385858
C21	H41	1.081622
C22	H42	1.081958
C23	C25	1.389083
C23	C24	1.385591
C24	C26	1.386862
C24	H43	1.081940
C25	H44	1.082611
C25	C27	1.385645
C26	H45	1.081820
C26	C28	1.386295
C27	H46	1.081895
C27	C28	1.387653
C28	H47	1.081477

Total SCF energy

	Value	Units
Total Energy	-2050.66181398	Eh
Nuclear Repulsion	2702.02599531	Eh
Electronic Energy	-4752.68780929	Eh
One Electron Energy	-8179.33434068	Eh
Two Electron Energy	3426.64653139	Eh
Potential Energy	-4095.20107201	Eh
Kinetic Energy	2044.53925804	Eh
Virial Ratio	2.00299459
Dispersion correction	-0.023216720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.69150	-16.01421	-0.32271
y	28.35723	-27.74783	0.60940
z	13.76346	-12.52179	1.24168
μ [Debye]			3.61013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66181398	Eh
Final Single Point Energy	-2050.6850307
Nuclear Repulsion	2702.02599531	Eh
Dispersion correction	-0.023216720	Eh

Report data

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