Cypermethrin_CONF164_octanol

Title:	Cypermethrin_CONF164_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456783
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_CONF164_octanol
Cl	-3.210477	-5.072024	-1.301062
Cl	-2.177823	-7.289034	0.227927
O	1.536114	-1.209941	0.234932
O	-0.431749	-0.908564	-0.777587
O	0.503424	4.341061	-1.500810
N	4.661348	-0.250214	-0.200370
C	-1.402766	-2.386459	1.852353
C	-1.499713	-3.292364	0.659173
C	-0.200983	-2.564880	0.943082
C	-2.202286	-1.106737	1.822622
C	-1.269954	-2.963824	3.240337
C	-1.525272	-4.754199	0.784768
C	0.237115	-1.491709	0.034966
C	-2.214324	-5.580224	0.007507
C	2.070696	-0.128608	-0.514523
C	1.575006	1.216365	-0.032259
C	3.520839	-0.217249	-0.328627
C	1.262235	2.192348	-0.964917
C	1.470589	1.478769	1.328391
C	0.837364	3.441836	-0.533472
C	1.031012	2.726146	1.742964
C	0.709645	3.713329	0.822930
C	0.717825	5.679710	-1.300679
C	-0.301353	6.548998	-1.658897
C	1.929290	6.161461	-0.819403
C	-0.103883	7.917357	-1.535104
C	2.107890	7.530711	-0.689792
C	1.096150	8.413357	-1.045665
H	-2.071716	-2.884127	-0.166105
H	0.605139	-3.154688	1.364897
H	-1.683873	-0.310379	2.360488
H	-3.161445	-1.268320	2.317930
H	-2.413792	-0.753658	0.815695
H	-0.863507	-2.212521	3.919775
H	-0.612527	-3.831269	3.286942
H	-2.247310	-3.261800	3.624668
H	-0.930076	-5.208110	1.568288
H	1.865830	-0.248977	-1.583793
H	1.344654	1.988110	-2.026026
H	1.724149	0.724727	2.062497
H	0.934192	2.937089	2.799777
H	0.360140	4.678349	1.167070
H	-1.237413	6.157024	-2.036691
H	2.728758	5.481223	-0.552598
H	-0.897608	8.596961	-1.817233
H	3.049971	7.908352	-0.313617
H	1.243914	9.480497	-0.944569

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	1.721320
Cl2	C14	1.723354
O3	C15	1.420120
O3	C13	1.344164
O4	C13	1.203196
O5	C23	1.370402
O5	C20	1.362301
N6	C17	1.148171
C7	C10	1.509240
C7	C11	1.509135
C7	C9	1.517528
C7	C8	1.501247
C8	C12	1.467443
C8	H29	1.083941
C8	C9	1.515433
C9	C13	1.472515
C9	H30	1.084267
C10	H31	1.091896
C10	H33	1.087797
C10	H32	1.091524
C11	H36	1.091661
C11	H35	1.089423
C11	H34	1.091463
C12	H37	1.083604
C12	C14	1.327119
C15	H38	1.095353
C15	C17	1.464694
C15	C16	1.512362
C16	C19	1.389650
C16	C18	1.385720
C18	H39	1.083724
C18	C20	1.388481
C19	C21	1.386019
C19	H40	1.082490
C20	C22	1.389189
C21	H41	1.082000
C21	C22	1.387180
C22	H42	1.082520
C23	C25	1.389733
C23	C24	1.386617
C24	C26	1.388065
C24	H43	1.082857
C25	C27	1.386918
C25	H44	1.083078
C26	H45	1.082339
C26	C28	1.387676
C27	H46	1.082422
C27	C28	1.389002
C28	H47	1.082055

Solvation input


CPCM Dielectric	-0.03219775Eh
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	-2050.68668032	Eh
Nuclear Repulsion	2650.33256716	Eh
Electronic Energy	-4701.01924748	Eh
One Electron Energy	-8076.07949115	Eh
Two Electron Energy	3375.06024367	Eh
Potential Energy	-4095.15769337	Eh
Kinetic Energy	2044.47101305	Eh
Virial Ratio	2.00304023
Dispersion correction	-0.023291766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45348	-6.32328	-0.86979
y	39.55634	-38.50955	1.04680
z	16.70511	-15.01264	1.69247
μ [Debye]			5.52032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68668032	Eh
Final Single Point Energy	-2050.70997209
CPCM Dielectric	-0.03219775	Eh
Nuclear Repulsion	2650.33256716	Eh
Dispersion correction	-0.023291766	Eh

Report data

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