Cypermethrin_CONF159_octanol

Title:	Cypermethrin_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456778
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_CONF159_octanol
Cl	-0.234740	-6.530897	0.726303
Cl	-2.546345	-6.490992	2.450628
O	0.606042	-0.377877	1.227172
O	1.421692	-1.754935	-0.331873
O	-0.210490	4.144381	-1.014277
N	2.022228	1.514622	3.540079
C	-1.574889	-2.502017	-0.765202
C	-0.963710	-3.514927	0.156062
C	-0.822329	-2.033010	0.464424
C	-0.979278	-2.355321	-2.144887
C	-3.066429	-2.269005	-0.748675
C	-1.771561	-4.337289	1.063803
C	0.510888	-1.415474	0.378139
C	-1.539997	-5.608900	1.365601
C	1.826318	0.355415	1.207058
C	1.839788	1.379885	0.099591
C	1.915166	0.997182	2.520590
C	0.834314	2.338262	0.045340
C	2.840730	1.355488	-0.858941
C	0.833550	3.268948	-0.979687
C	2.829252	2.297912	-1.878882
C	1.829022	3.252844	-1.951920
C	-0.013228	5.449376	-1.376441
C	1.088562	6.179681	-0.947739
C	-1.003140	6.043866	-2.145620
C	1.195136	7.515415	-1.308446
C	-0.888434	7.383425	-2.487896
C	0.212139	8.123092	-2.078161
H	-0.062963	-3.982332	-0.225215
H	-1.445398	-1.650986	1.265008
H	-1.029389	-1.318773	-2.483414
H	-1.555180	-2.958906	-2.849166
H	0.055241	-2.683182	-2.210054
H	-3.299107	-1.308288	-1.211456
H	-3.491585	-2.255618	0.254192
H	-3.579540	-3.044456	-1.321194
H	-2.627575	-3.874641	1.540626
H	2.689132	-0.311846	1.115922
H	0.049901	2.368526	0.793438
H	3.622643	0.608393	-0.813714
H	3.602640	2.281985	-2.635398
H	1.824473	3.971499	-2.761680
H	1.854641	5.722462	-0.333752
H	-1.858275	5.462770	-2.467647
H	2.053266	8.085005	-0.975313
H	-1.662808	7.846705	-3.085541
H	0.301819	9.165731	-2.352986

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	1.721185
Cl2	C14	1.722819
O3	C13	1.344068
O3	C15	1.423796
O4	C13	1.203709
O5	C23	1.368608
O5	C20	1.362938
N6	C17	1.148288
C7	C11	1.509722
C7	C8	1.499418
C7	C10	1.509902
C7	C9	1.516013
C8	C12	1.467275
C8	H29	1.084059
C8	C9	1.520248
C9	H30	1.084017
C9	C13	1.471823
C10	H32	1.091782
C10	H31	1.091578
C10	H33	1.087184
C11	H34	1.091459
C11	H35	1.089348
C11	H36	1.091964
C12	C14	1.327290
C12	H37	1.083588
C15	C17	1.464625
C15	H38	1.094528
C15	C16	1.508709
C16	C19	1.386097
C16	C18	1.390111
C18	H39	1.084376
C18	C20	1.384506
C19	H40	1.082398
C19	C21	1.388731
C20	C22	1.391568
C21	H41	1.081989
C21	C22	1.384807
C22	H42	1.082680
C23	C25	1.387437
C23	C24	1.389630
C24	C26	1.387679
C24	H43	1.083008
C25	C27	1.387346
C25	H44	1.082880
C26	H45	1.082496
C26	C28	1.388530
C27	H46	1.082341
C27	C28	1.387894
C28	H47	1.081974

Solvation input


CPCM Dielectric	-0.03073378Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68672556	Eh
Nuclear Repulsion	2651.00005508	Eh
Electronic Energy	-4701.68678064	Eh
One Electron Energy	-8077.39391224	Eh
Two Electron Energy	3375.70713160	Eh
Potential Energy	-4095.15963158	Eh
Kinetic Energy	2044.47290602	Eh
Virial Ratio	2.00303933
Dispersion correction	-0.022703612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08368	0.49803	-0.58566
y	38.37301	-37.51892	0.85409
z	-23.38442	21.35655	-2.02787
μ [Debye]			5.78767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68672556	Eh
Final Single Point Energy	-2050.70942917
CPCM Dielectric	-0.03073378	Eh
Nuclear Repulsion	2651.00005508	Eh
Dispersion correction	-0.022703612	Eh

Report data

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