Cypermethrin_CONF324_octanol

Title:	Cypermethrin_CONF324_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456827
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_CONF324_octanol
Cl	0.053869	-5.124208	1.497655
Cl	-2.507078	-6.447166	1.682601
O	1.028311	-0.838508	1.179942
O	1.262490	-1.793808	-0.825712
O	-0.364352	3.511877	-0.847744
N	2.954233	0.784058	3.310688
C	-1.899403	-1.796228	-0.546912
C	-1.339895	-3.176198	-0.459779
C	-0.760228	-2.100960	0.422126
C	-1.646334	-0.979313	-1.789131
C	-3.229907	-1.505434	0.102233
C	-2.108735	-4.282676	0.152211
C	0.596724	-1.600146	0.158041
C	-1.591027	-5.160922	0.998625
C	2.247147	-0.142481	0.972444
C	2.094146	0.998298	-0.010001
C	2.627984	0.367474	2.291515
C	0.951760	1.787786	0.024733
C	3.100368	1.254656	-0.928751
C	0.811495	2.824133	-0.886209
C	2.952136	2.304965	-1.823592
C	1.809828	3.089302	-1.817586
C	-0.396284	4.847280	-1.152037
C	-1.428348	5.289971	-1.965661
C	0.524763	5.742041	-0.621395
C	-1.540206	6.644218	-2.248037
C	0.407915	7.090974	-0.922629
C	-0.620695	7.548517	-1.735767
H	-0.706014	-3.476884	-1.290689
H	-1.045019	-2.109847	1.468211
H	-1.571162	0.083249	-1.549833
H	-2.480665	-1.100701	-2.482231
H	-0.742615	-1.269329	-2.320414
H	-3.313732	-0.444056	0.341592
H	-3.378598	-2.063922	1.027026
H	-4.049191	-1.756600	-0.574541
H	-3.151350	-4.399454	-0.121741
H	3.042503	-0.819120	0.642815
H	0.161921	1.604434	0.743706
H	3.988282	0.635915	-0.955015
H	3.727956	2.506459	-2.550222
H	1.700927	3.889210	-2.538769
H	-2.141450	4.581175	-2.367837
H	1.323078	5.397966	0.024556
H	-2.348541	6.989365	-2.879687
H	1.125768	7.788587	-0.510851
H	-0.706844	8.602609	-1.964133

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	1.719320
Cl2	C14	1.720871
O3	C15	1.418827
O3	C13	1.345601
O4	C13	1.203544
O5	C23	1.370005
O5	C20	1.362750
N6	C17	1.148344
C7	C11	1.508705
C7	C8	1.491629
C7	C9	1.526308
C7	C10	1.508145
C8	C12	1.479845
C8	H29	1.087487
C8	C9	1.506621
C9	H30	1.084195
C9	C13	1.470331
C10	H31	1.091766
C10	H33	1.087694
C10	H32	1.091435
C11	H34	1.091257
C11	H36	1.091940
C11	H35	1.090532
C12	C14	1.325049
C12	H37	1.084312
C15	H38	1.095028
C15	C17	1.464595
C15	C16	1.513269
C16	C19	1.386472
C16	C18	1.389080
C18	H39	1.083691
C18	C20	1.386905
C19	H40	1.082553
C19	C21	1.387754
C20	C22	1.390844
C21	C22	1.385672
C21	H41	1.081891
C22	H42	1.082505
C23	C25	1.389426
C23	C24	1.386764
C24	H43	1.082890
C24	C26	1.387888
C25	H44	1.083027
C25	C27	1.387089
C26	H45	1.082365
C26	C28	1.387688
C27	H46	1.082376
C27	C28	1.388732
C28	H47	1.081981

Solvation input


CPCM Dielectric	-0.03059505Eh
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	-2050.68441574	Eh
Nuclear Repulsion	2737.83154043	Eh
Electronic Energy	-4788.51595617	Eh
One Electron Energy	-8251.29905079	Eh
Two Electron Energy	3462.78309462	Eh
Potential Energy	-4095.16486500	Eh
Kinetic Energy	2044.48044926	Eh
Virial Ratio	2.00303450
Dispersion correction	-0.024961098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.33161	5.18472	-1.14689
y	39.08344	-38.17487	0.90857
z	-20.70766	18.70886	-1.99879
μ [Debye]			6.29630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68441574	Eh
Final Single Point Energy	-2050.70937684
CPCM Dielectric	-0.03059505	Eh
Nuclear Repulsion	2737.83154043	Eh
Dispersion correction	-0.024961098	Eh

Report data

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