Cypermethrin_CONF9_octanol

Title:	Cypermethrin_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456902
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_CONF9_octanol
Cl	-3.316738	-0.397498	2.142510
Cl	-4.873473	-0.427111	-0.286177
O	2.016866	-1.411810	-1.102113
O	1.704847	-1.620816	1.098337
O	0.922514	3.366399	0.233890
N	4.875299	-2.392263	0.475803
C	-0.691272	-3.454913	0.239025
C	-1.220501	-2.071330	0.478729
C	-0.024483	-2.274297	-0.437653
C	-0.028339	-4.162765	1.394268
C	-1.434230	-4.396428	-0.677788
C	-2.477871	-1.606887	-0.120184
C	1.286085	-1.753557	-0.021156
C	-3.418156	-0.906583	0.502072
C	3.284099	-0.828294	-0.890829
C	3.241579	0.583510	-0.331514
C	4.144703	-1.710074	-0.089772
C	2.051292	1.299516	-0.319345
C	4.423526	1.177058	0.092330
C	2.049328	2.610502	0.142222
C	4.404437	2.488121	0.544986
C	3.225182	3.211225	0.574729
C	-0.229766	2.986374	-0.409250
C	-1.350862	2.720111	0.362104
C	-0.286460	2.934945	-1.795651
C	-2.548647	2.407957	-0.266444
C	-1.485491	2.604568	-2.410392
C	-2.618414	2.339769	-1.650641
H	-0.980163	-1.660377	1.452763
H	-0.222437	-2.184833	-1.499529
H	-0.764095	-4.790465	1.900379
H	0.387032	-3.485765	2.137075
H	0.773127	-4.815728	1.043483
H	-1.832117	-3.909071	-1.567075
H	-2.267863	-4.864069	-0.150600
H	-0.767875	-5.192239	-1.015377
H	-2.664363	-1.855958	-1.157978
H	3.733671	-0.791580	-1.887765
H	1.128732	0.853390	-0.665241
H	5.359094	0.631786	0.072782
H	5.323042	2.953406	0.877249
H	3.210179	4.233125	0.932033
H	-1.289661	2.768899	1.442069
H	0.592990	3.153890	-2.389697
H	-3.429380	2.218303	0.332933
H	-1.533548	2.561494	-3.490868
H	-3.551870	2.088369	-2.136766

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	1.720607
Cl2	C14	1.723130
O3	C13	1.348814
O3	C15	1.411032
O4	C13	1.202600
O5	C20	1.359961
O5	C23	1.373243
N6	C17	1.148489
C7	C8	1.500614
C7	C11	1.509630
C7	C10	1.508350
C7	C9	1.515373
C8	C12	1.468122
C8	H29	1.084153
C8	C9	1.520332
C9	H30	1.083868
C9	C13	1.470452
C10	H33	1.091677
C10	H32	1.087485
C10	H31	1.091555
C11	H34	1.089340
C11	H36	1.091472
C11	H35	1.091586
C12	C14	1.327315
C12	H37	1.083435
C15	C16	1.519155
C15	H38	1.094232
C15	C17	1.469649
C16	C18	1.389099
C16	C19	1.388863
C18	C20	1.389868
C18	H39	1.081568
C19	H40	1.083047
C19	C21	1.387137
C20	C22	1.389447
C21	C22	1.383621
C21	H41	1.082000
C22	H42	1.082668
C23	C24	1.386629
C23	C25	1.388512
C24	C26	1.388237
C24	H43	1.082797
C25	C27	1.387347
C25	H44	1.083633
C26	H45	1.082087
C26	C28	1.387630
C27	H46	1.082402
C27	C28	1.389552
C28	H47	1.082063

Solvation input


CPCM Dielectric	-0.03339987Eh
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	-2050.68404526	Eh
Nuclear Repulsion	2911.25756219	Eh
Electronic Energy	-4961.94160745	Eh
One Electron Energy	-8598.16602607	Eh
Two Electron Energy	3636.22441863	Eh
Potential Energy	-4095.13832303	Eh
Kinetic Energy	2044.45427777	Eh
Virial Ratio	2.00304715
Dispersion correction	-0.027907658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.05414	-14.14615	-1.09202
y	-9.54248	9.54469	0.00221
z	-8.23483	5.88825	-2.34658
μ [Debye]			6.57876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68404526	Eh
Final Single Point Energy	-2050.71195292
CPCM Dielectric	-0.03339987	Eh
Nuclear Repulsion	2911.25756219	Eh
Dispersion correction	-0.027907658	Eh

Report data

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