Phenothrin_RS_CONF266_octanol

Title:	Phenothrin_RS_CONF266_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462197
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF266_octanol
O	-1.040181	-1.418498	0.470987
O	-2.565039	-0.595801	1.890359
O	4.186672	0.755130	0.086459
C	-4.637938	-1.123396	-0.350757
C	-4.054467	0.209459	-0.668245
C	-3.129270	-0.987848	-0.404279
C	-5.233176	-1.902786	-1.500791
C	-5.365773	-1.363969	0.948896
C	-4.135658	1.366348	0.256035
C	-2.261800	-0.974398	0.783878
C	-3.332037	2.431469	0.197798
C	-3.516269	3.603508	1.111122
C	-2.203193	2.546844	-0.782045
C	-0.009328	-1.402478	1.467441
C	0.851228	-0.180266	1.310116
C	2.116267	-0.305696	0.746634
C	0.394592	1.074235	1.708938
C	2.915079	0.819191	0.575939
C	1.199381	2.188815	1.530746
C	2.457832	2.071795	0.959870
C	4.542633	-0.218079	-0.808666
C	3.803617	-0.455727	-1.961330
C	5.712655	-0.919182	-0.558423
C	4.247457	-1.411024	-2.863679
C	6.150813	-1.864511	-1.475387
C	5.418925	-2.118713	-2.626498
H	-4.063498	0.477765	-1.721360
H	-2.657563	-1.402937	-1.287273
H	-4.705465	-1.717726	-2.437524
H	-6.278937	-1.626137	-1.650350
H	-5.198907	-2.976689	-1.306324
H	-5.002047	-0.770221	1.782018
H	-5.294591	-2.414560	1.237306
H	-6.425311	-1.133773	0.818725
H	-4.930340	1.358875	0.995817
H	-4.374693	3.481980	1.771831
H	-3.656526	4.527441	0.543128
H	-2.629790	3.756592	1.732934
H	-1.342889	3.046118	-0.331552
H	-2.495053	3.153610	-1.644544
H	-1.866226	1.581704	-1.159118
H	0.575356	-2.305788	1.296395
H	-0.435166	-1.462831	2.469055
H	2.474432	-1.285972	0.454939
H	-0.579317	1.184090	2.167317
H	0.845189	3.163899	1.839525
H	3.086442	2.942569	0.821411
H	2.894921	0.099527	-2.159440
H	6.279176	-0.719993	0.342745
H	3.673305	-1.597093	-3.762244
H	7.066424	-2.408404	-1.281614
H	5.760951	-2.859240	-3.337529

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.433818
O1	C10	1.336966
O2	C10	1.208135
O3	C21	1.369340
O3	C18	1.364054
C4	C5	1.489208
C4	C8	1.508879
C4	C6	1.515690
C4	C7	1.511402
C5	C9	1.482996
C5	H27	1.086794
C5	C6	1.535973
C6	H28	1.083736
C6	C10	1.471191
C7	H29	1.090961
C7	H30	1.092025
C7	H31	1.091906
C8	H32	1.085783
C8	H34	1.092042
C8	H33	1.091782
C9	H35	1.085750
C9	C11	1.335545
C11	C13	1.499231
C11	C12	1.497257
C12	H37	1.093591
C12	H38	1.093586
C12	H36	1.090045
C13	H39	1.091944
C13	H41	1.089599
C13	H40	1.094190
C14	H42	1.089533
C14	H43	1.090051
C14	C15	1.503034
C15	C17	1.393323
C15	C16	1.390528
C16	C18	1.390183
C16	H44	1.083655
C17	H45	1.081979
C17	C19	1.386263
C18	C20	1.387622
C19	C20	1.386828
C19	H46	1.082398
C20	H47	1.082852
C21	C22	1.389696
C21	C23	1.386765
C22	H48	1.083182
C22	C24	1.387018
C23	H49	1.082925
C23	C25	1.387967
C24	H50	1.082447
C24	C26	1.389034
C25	H51	1.082456
C25	C26	1.387564
C26	H52	1.082094

Solvation input


CPCM Dielectric	-0.02436093Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86547499	Eh
Nuclear Repulsion	2243.30672690	Eh
Electronic Energy	-3361.17220189	Eh
One Electron Energy	-5976.33785156	Eh
Two Electron Energy	2615.16564967	Eh
Potential Energy	-2230.66796586	Eh
Kinetic Energy	1112.80249087	Eh
Virial Ratio	2.00454976
Dispersion correction	-0.025728815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.66970	27.75662	0.08692
y	4.03068	-4.44493	-0.41425
z	-3.98522	2.82189	-1.16333
μ [Debye]			3.14659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86547499	Eh
Final Single Point Energy	-1117.89120381
CPCM Dielectric	-0.02436093	Eh
Nuclear Repulsion	2243.3067269	Eh
Dispersion correction	-0.025728815	Eh

Report data

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