Phenothrin_RR_CONF349_octanol

Title:	Phenothrin_RR_CONF349_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410577
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF349_octanol
O	0.301394	-2.682137	0.263423
O	0.671218	-2.606216	-1.934880
O	2.459159	1.825162	1.358471
C	-2.675742	-2.595647	-0.367791
C	-2.185544	-1.206668	-0.094013
C	-1.486398	-2.063708	-1.144631
C	-3.933501	-2.802842	-1.179586
C	-2.512166	-3.644449	0.707303
C	-2.907073	0.007594	-0.514882
C	-0.079907	-2.479010	-0.995396
C	-2.969530	1.166846	0.150576
C	-3.770810	2.313653	-0.389001
C	-2.298024	1.444184	1.461360
C	1.688813	-2.921234	0.509339
C	2.496588	-1.671638	0.304854
C	2.104577	-0.490531	0.927977
C	3.624910	-1.674106	-0.505140
C	2.834363	0.667155	0.722919
C	4.358813	-0.510554	-0.688046
C	3.961589	0.672748	-0.084449
C	1.509953	2.619469	0.787697
C	0.875333	2.326423	-0.413456
C	1.199005	3.784719	1.482252
C	-0.064299	3.217452	-0.917034
C	0.260995	4.661238	0.964945
C	-0.374605	4.386396	-0.240102
H	-1.635880	-1.118691	0.835567
H	-1.709383	-1.807189	-2.174365
H	-4.017171	-2.123457	-2.026849
H	-4.819593	-2.667427	-0.555808
H	-3.963496	-3.819528	-1.576555
H	-2.294256	-4.623238	0.275127
H	-3.446952	-3.737030	1.264269
H	-1.732581	-3.410911	1.427563
H	-3.438548	-0.055619	-1.459779
H	-4.559890	2.602912	0.311047
H	-4.240538	2.078883	-1.344379
H	-3.145723	3.199771	-0.527863
H	-1.721448	2.371177	1.407783
H	-1.622492	0.656337	1.788945
H	-3.041248	1.589692	2.250601
H	2.062520	-3.740314	-0.107251
H	1.728652	-3.243474	1.549841
H	1.233598	-0.464881	1.572809
H	3.929877	-2.588019	-0.999605
H	5.238208	-0.520803	-1.318503
H	4.521238	1.587525	-0.232873
H	1.098329	1.423141	-0.965519
H	1.697804	4.001309	2.418879
H	-0.555609	2.984465	-1.853134
H	0.028386	5.567580	1.508875
H	-1.105254	5.074503	-0.642737

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	1.429186
O1	C10	1.330893
O2	C10	1.209546
O3	C21	1.362974
O3	C18	1.373202
C4	C5	1.498169
C4	C8	1.510818
C4	C7	1.511257
C4	C6	1.516898
C5	H27	1.083508
C5	C6	1.525490
C5	C9	1.473827
C6	H28	1.084378
C6	C10	1.474098
C7	H30	1.092060
C7	H31	1.091849
C7	H29	1.089229
C8	H33	1.092066
C8	H32	1.091920
C8	H34	1.086769
C9	H35	1.085952
C9	C11	1.338133
C11	C13	1.498663
C11	C12	1.499453
C12	H38	1.093262
C12	H37	1.090187
C12	H36	1.093794
C13	H39	1.092990
C13	H40	1.088282
C13	H41	1.093826
C14	H42	1.091207
C14	H43	1.089986
C14	C15	1.501934
C15	C16	1.391750
C15	C17	1.388959
C16	H44	1.084007
C16	C18	1.383789
C17	H45	1.082930
C17	C19	1.387776
C18	C20	1.386547
C19	H46	1.082089
C19	C20	1.386478
C20	H47	1.082614
C21	C23	1.391727
C21	C22	1.389744
C22	C24	1.389400
C22	H48	1.081859
C23	H49	1.083043
C23	C25	1.384108
C24	C26	1.385986
C24	H50	1.082567
C25	C26	1.389843
C25	H51	1.082323
C26	H52	1.081413

Solvation input


CPCM Dielectric	-0.02633344Eh
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	-1117.86787589	Eh
Nuclear Repulsion	2352.24412153	Eh
Electronic Energy	-3470.11199742	Eh
One Electron Energy	-6193.91995246	Eh
Two Electron Energy	2723.80795505	Eh
Potential Energy	-2230.69403933	Eh
Kinetic Energy	1112.82616344	Eh
Virial Ratio	2.00453055
Dispersion correction	-0.028967015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.63184	24.89860	-0.73324
y	-1.22885	1.13753	-0.09132
z	0.65471	0.09240	0.74711
μ [Debye]			2.67090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86787589	Eh
Final Single Point Energy	-1117.8968429
CPCM Dielectric	-0.02633344	Eh
Nuclear Repulsion	2352.24412153	Eh
Dispersion correction	-0.028967015	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License