Cypermethrin_CONF35_octanol

Title:	Cypermethrin_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456836
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_CONF35_octanol
Cl	-3.706896	-3.582978	-1.280410
Cl	-3.402330	-5.774462	0.573104
O	1.874579	-1.107263	0.278294
O	0.164168	-0.202653	-0.844828
O	1.896531	4.457472	-0.563486
N	5.021790	-1.715017	-0.536683
C	-1.465906	-1.067533	1.669749
C	-1.658974	-2.088669	0.587893
C	-0.253533	-1.679390	0.992545
C	-1.883691	0.353789	1.377723
C	-1.673159	-1.454899	3.114227
C	-2.094523	-3.459447	0.879367
C	0.566533	-0.915548	0.038217
C	-2.947245	-4.167726	0.149667
C	2.793839	-0.351746	-0.510078
C	2.981820	1.026209	0.073583
C	4.037107	-1.124526	-0.507357
C	2.379756	2.105896	-0.554937
C	3.681734	1.202487	1.263170
C	2.460504	3.364190	0.027715
C	3.777982	2.468883	1.815907
C	3.159388	3.553202	1.209703
C	0.611540	4.385957	-1.030889
C	-0.381689	3.671565	-0.370689
C	0.319732	5.110777	-2.177792
C	-1.674904	3.689244	-0.873649
C	-0.979350	5.124305	-2.664050
C	-1.981454	4.412959	-2.018218
H	-1.991124	-1.680980	-0.360064
H	0.298658	-2.389105	1.597959
H	-1.897408	0.590854	0.316688
H	-1.225148	1.065117	1.880568
H	-2.893426	0.516035	1.759821
H	-1.187633	-0.729757	3.769760
H	-1.267336	-2.435617	3.359313
H	-2.737013	-1.461135	3.359191
H	-1.687531	-3.944478	1.758491
H	2.459277	-0.284867	-1.549562
H	1.848085	1.966075	-1.488117
H	4.153784	0.362215	1.757869
H	4.326277	2.614255	2.737340
H	3.219884	4.540381	1.650284
H	-0.162091	3.112941	0.530826
H	1.104289	5.662044	-2.681232
H	-2.448909	3.135994	-0.356459
H	-1.204614	5.691071	-3.558309
H	-2.992824	4.423717	-2.402570

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	1.721662
Cl2	C14	1.722789
O3	C13	1.343643
O3	C15	1.427367
O4	C13	1.204112
O5	C20	1.364863
O5	C23	1.369227
N6	C17	1.148538
C7	C9	1.517505
C7	C11	1.509809
C7	C8	1.500135
C7	C10	1.509960
C8	C9	1.518722
C8	C12	1.467546
C8	H29	1.084046
C9	C13	1.471973
C9	H30	1.084037
C10	H31	1.087283
C10	H32	1.092025
C10	H33	1.091736
C11	H34	1.091462
C11	H35	1.089297
C11	H36	1.091710
C12	H37	1.083400
C12	C14	1.327123
C15	C17	1.463869
C15	H38	1.094044
C15	C16	1.508230
C16	C19	1.391428
C16	C18	1.386810
C18	H39	1.083074
C18	C20	1.388995
C19	H40	1.083335
C19	C21	1.385114
C20	C22	1.386095
C21	H41	1.082035
C21	C22	1.387764
C22	H42	1.082725
C23	C25	1.387769
C23	C24	1.390224
C24	C26	1.387691
C24	H43	1.083057
C25	H44	1.082994
C25	C27	1.387171
C26	C28	1.388443
C26	H45	1.082892
C27	H46	1.082436
C27	C28	1.388281
C28	H47	1.081994

Solvation input


CPCM Dielectric	-0.03075753Eh
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	-2050.68617087	Eh
Nuclear Repulsion	2765.47706068	Eh
Electronic Energy	-4816.16323155	Eh
One Electron Energy	-8306.08075146	Eh
Two Electron Energy	3489.91751991	Eh
Potential Energy	-4095.15336861	Eh
Kinetic Energy	2044.46719774	Eh
Virial Ratio	2.00304186
Dispersion correction	-0.025254931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81411	-6.91213	-1.09803
y	31.86065	-30.83121	1.02943
z	12.57708	-11.02897	1.54810
μ [Debye]			5.48818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68617087	Eh
Final Single Point Energy	-2050.7114258
CPCM Dielectric	-0.03075753	Eh
Nuclear Repulsion	2765.47706068	Eh
Dispersion correction	-0.025254931	Eh

Report data

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