Cypermethrin_CONF347_octanol

Title:	Cypermethrin_CONF347_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456833
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_CONF347_octanol
Cl	-2.409931	-3.832302	-1.315704
Cl	-2.887355	-6.505717	-0.334345
O	0.690469	-1.071881	-0.542124
O	-1.048984	-0.358827	0.664847
O	1.296830	4.710157	0.861061
N	2.292126	-0.056317	-3.235393
C	-0.300848	-2.902319	2.387113
C	-1.509227	-3.163879	1.555587
C	-0.269568	-2.614820	0.890019
C	-0.330808	-1.771513	3.384533
C	0.549419	-4.068334	2.828152
C	-1.952723	-4.537636	1.230181
C	-0.289411	-1.242546	0.363114
C	-2.359303	-4.908356	0.024554
C	0.825980	0.228550	-1.091215
C	1.499711	1.193985	-0.141404
C	1.647635	0.051870	-2.290806
C	1.055794	2.506976	-0.096630
C	2.560780	0.773024	0.651496
C	1.698439	3.413982	0.737798
C	3.170839	1.683358	1.500366
C	2.752302	3.004260	1.542724
C	0.836253	5.410367	-0.221502
C	1.419885	5.308107	-1.478913
C	-0.212371	6.290977	0.003888
C	0.929447	6.087789	-2.516773
C	-0.681776	7.075030	-1.040063
C	-0.119900	6.972364	-2.305279
H	-2.317128	-2.444790	1.669633
H	0.320203	-3.312755	0.306666
H	0.657713	-1.322276	3.495491
H	-0.627419	-2.155576	4.361779
H	-1.031393	-0.982694	3.121289
H	1.571319	-3.741395	3.026726
H	0.597185	-4.862224	2.082218
H	0.156995	-4.500399	3.750565
H	-1.968897	-5.278540	2.021845
H	-0.141633	0.627321	-1.412411
H	0.214859	2.813303	-0.707503
H	2.912766	-0.249967	0.614764
H	3.993338	1.365926	2.127878
H	3.238149	3.715922	2.198355
H	2.249074	4.634312	-1.655576
H	-0.650635	6.365626	0.991630
H	1.380543	6.004911	-3.497396
H	-1.496466	7.764831	-0.860456
H	-0.493236	7.579895	-3.119195

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	1.719519
Cl2	C14	1.720235
O3	C15	1.418092
O3	C13	1.344897
O4	C13	1.203725
O5	C20	1.362554
O5	C23	1.369076
N6	C17	1.148616
C7	C10	1.508133
C7	C8	1.489976
C7	C9	1.524770
C7	C11	1.508993
C8	H29	1.087566
C8	C9	1.510365
C8	C12	1.479793
C9	H30	1.084087
C9	C13	1.470088
C10	H33	1.087360
C10	H32	1.091097
C10	H31	1.091467
C11	H35	1.090395
C11	H34	1.091146
C11	H36	1.091569
C12	C14	1.325246
C12	H37	1.084404
C15	C16	1.512653
C15	C17	1.464702
C15	H38	1.094742
C16	C19	1.389880
C16	C18	1.386727
C18	C20	1.389936
C18	H39	1.083593
C19	H40	1.082476
C19	C21	1.386167
C20	C22	1.387950
C21	H41	1.082146
C21	C22	1.386272
C22	H42	1.082757
C23	C24	1.390024
C23	C25	1.387763
C24	H43	1.082942
C24	C26	1.387655
C25	H44	1.083181
C25	C27	1.387413
C26	H45	1.082579
C26	C28	1.388644
C27	H46	1.082499
C27	C28	1.388170
C28	H47	1.082097

Solvation input


CPCM Dielectric	-0.03069544Eh
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	-2050.68442017	Eh
Nuclear Repulsion	2720.57465866	Eh
Electronic Energy	-4771.25907882	Eh
One Electron Energy	-8216.76517227	Eh
Two Electron Energy	3445.50609345	Eh
Potential Energy	-4095.16103436	Eh
Kinetic Energy	2044.47661419	Eh
Virial Ratio	2.00303638
Dispersion correction	-0.024297961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.20469	-15.21987	-0.01518
y	25.38279	-25.55718	-0.17439
z	19.52261	-17.54685	1.97576
μ [Debye]			5.04166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68442017	Eh
Final Single Point Energy	-2050.70871813
CPCM Dielectric	-0.03069544	Eh
Nuclear Repulsion	2720.57465866	Eh
Dispersion correction	-0.024297961	Eh

Report data

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