Phenothrin_RR_CONF778_octanol

Title:	Phenothrin_RR_CONF778_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461879
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_RR_CONF778_octanol
O	0.375614	-1.696357	-1.370798
O	-0.017405	-2.716043	0.577221
O	2.700008	2.278750	0.929816
C	-2.975938	-2.569417	-0.575469
C	-2.787134	-1.601423	0.554862
C	-1.798188	-1.607230	-0.584846
C	-4.057239	-2.295600	-1.591506
C	-2.757173	-4.039192	-0.318577
C	-3.661963	-0.418110	0.738228
C	-0.416302	-2.075150	-0.365290
C	-4.599944	-0.284374	1.680257
C	-5.412259	0.970346	1.789532
C	-4.928979	-1.341158	2.689491
C	1.762051	-2.019644	-1.280181
C	2.479597	-1.189263	-0.251917
C	2.235436	0.178548	-0.168787
C	3.408059	-1.778770	0.596285
C	2.929898	0.944329	0.757037
C	4.098478	-1.001154	1.515634
C	3.867447	0.361451	1.600980
C	2.331244	3.067573	-0.126144
C	3.000295	3.025725	-1.343690
C	1.297256	3.968411	0.083869
C	2.616931	3.892645	-2.356181
C	0.932785	4.838572	-0.933840
C	1.584867	4.800898	-2.158263
H	-2.416991	-2.056672	1.468804
H	-1.882497	-0.797465	-1.302379
H	-5.023304	-2.647170	-1.222513
H	-3.850584	-2.819145	-2.527076
H	-4.159946	-1.235785	-1.822893
H	-3.704425	-4.510774	-0.049359
H	-2.057733	-4.233239	0.492007
H	-2.384519	-4.543749	-1.212736
H	-3.516546	0.403866	0.042678
H	-5.290023	1.433111	2.772625
H	-6.479474	0.760219	1.679070
H	-5.134369	1.707563	1.036136
H	-4.348832	-2.253894	2.566900
H	-5.985919	-1.612349	2.625941
H	-4.768263	-0.973878	3.706211
H	2.154872	-1.812135	-2.276185
H	1.903032	-3.084917	-1.086937
H	1.502617	0.640203	-0.819960
H	3.589531	-2.844990	0.541973
H	4.821672	-1.460789	2.176747
H	4.399914	0.971545	2.319749
H	3.814634	2.329790	-1.502654
H	0.788100	3.990996	1.039365
H	3.136785	3.860577	-3.305041
H	0.129034	5.544152	-0.767247
H	1.295000	5.477195	-2.951635

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	1.426511
O1	C10	1.334789
O2	C10	1.207555
O3	C18	1.365057
O3	C21	1.368678
C4	C6	1.520851
C4	C8	1.508009
C4	C7	1.508814
C4	C5	1.500102
C5	C6	1.508967
C5	C9	1.482963
C5	H27	1.086070
C6	H28	1.085210
C6	C10	1.475386
C7	H29	1.092263
C7	H30	1.091832
C7	H31	1.089631
C8	H32	1.091858
C8	H33	1.088079
C8	H34	1.092231
C9	H35	1.086545
C9	C11	1.336081
C11	C13	1.497868
C11	C12	1.498706
C12	H37	1.093299
C12	H36	1.093419
C12	H38	1.090100
C13	H41	1.092906
C13	H39	1.088433
C13	H40	1.093026
C14	H43	1.091799
C14	C15	1.503905
C14	H42	1.090593
C15	C16	1.391917
C15	C17	1.388887
C16	C18	1.387749
C16	H44	1.083594
C17	H45	1.082916
C17	C19	1.388009
C18	C20	1.389599
C19	C20	1.384685
C19	H46	1.082287
C20	H47	1.082758
C21	C23	1.387352
C21	C22	1.389892
C22	H48	1.082933
C22	C24	1.386959
C23	C25	1.387714
C23	H49	1.082923
C24	C26	1.388975
C24	H50	1.082410
C25	H51	1.082410
C25	C26	1.387747
C26	H52	1.082053

Solvation input


CPCM Dielectric	-0.02610151Eh
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	-1117.86989526	Eh
Nuclear Repulsion	2220.74731927	Eh
Electronic Energy	-3338.61721452	Eh
One Electron Energy	-5931.35513170	Eh
Two Electron Energy	2592.73791718	Eh
Potential Energy	-2230.67970090	Eh
Kinetic Energy	1112.80980565	Eh
Virial Ratio	2.00454713
Dispersion correction	-0.023379653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.70069	31.10810	-0.59259
y	-9.33460	9.55557	0.22097
z	1.29802	-2.45528	-1.15725
μ [Debye]			3.35212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86989526	Eh
Final Single Point Energy	-1117.89327491
CPCM Dielectric	-0.02610151	Eh
Nuclear Repulsion	2220.74731927	Eh
Dispersion correction	-0.023379653	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License