Phenothrin_RS_CONF246_octanol

Title:	Phenothrin_RS_CONF246_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406036
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_RS_CONF246_octanol
O	-1.602803	0.796032	-1.000070
O	-3.550457	1.200289	-2.004431
O	3.492487	0.623107	-0.051881
C	-2.788031	-1.980546	-0.397613
C	-2.860433	-1.139030	0.830188
C	-3.424938	-0.601799	-0.485864
C	-3.757376	-3.133375	-0.514095
C	-1.458822	-2.269264	-1.051138
C	-1.650832	-0.602187	1.499806
C	-2.879147	0.542942	-1.239190
C	-1.634877	0.485255	2.272366
C	-0.383405	0.943800	2.954643
C	-2.862938	1.324970	2.485549
C	-0.979431	1.919502	-1.633349
C	0.271908	2.195113	-0.853791
C	1.298655	1.254460	-0.844635
C	0.395823	3.361167	-0.109840
C	2.429669	1.478956	-0.073880
C	1.543723	3.586915	0.638864
C	2.558105	2.645538	0.671688
C	3.320281	-0.729211	-0.160172
C	4.262059	-1.423830	-0.906393
C	2.298695	-1.405086	0.496168
C	4.180894	-2.806350	-0.993151
C	2.222458	-2.786272	0.390262
C	3.158673	-3.493108	-0.352767
H	-3.662571	-1.401771	1.517001
H	-4.506535	-0.620024	-0.557121
H	-4.714396	-2.910363	-0.040475
H	-3.350941	-4.025870	-0.033262
H	-3.953160	-3.380302	-1.559635
H	-0.710936	-1.494212	-0.906559
H	-1.582931	-2.414129	-2.126249
H	-1.046779	-3.195664	-0.645060
H	-0.730203	-1.164931	1.374819
H	-0.103686	1.947343	2.622585
H	0.459939	0.279484	2.765196
H	-0.522664	1.006817	4.037649
H	-3.596709	0.815489	3.115682
H	-3.365491	1.560125	1.544768
H	-2.624038	2.269505	2.975032
H	-1.639594	2.787895	-1.620154
H	-0.761197	1.675309	-2.676025
H	1.210308	0.356509	-1.445317
H	-0.403695	4.091610	-0.111654
H	1.642352	4.496943	1.216143
H	3.449397	2.812069	1.263565
H	5.057115	-0.885077	-1.406756
H	1.570980	-0.867545	1.090812
H	4.921171	-3.345989	-1.569698
H	1.426119	-3.311777	0.901637
H	3.095332	-4.570750	-0.426452

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	1.432417
O1	C10	1.322984
O2	C10	1.211757
O3	C18	1.364750
O3	C21	1.367533
C4	C7	1.510699
C4	C5	1.490264
C4	C8	1.509056
C4	C6	1.521309
C5	C9	1.483146
C5	H27	1.088196
C5	C6	1.529469
C6	C10	1.475066
C6	H28	1.084095
C7	H29	1.090843
C7	H30	1.092217
C7	H31	1.091997
C8	H32	1.086712
C8	H34	1.092198
C8	H33	1.091903
C9	C11	1.334029
C9	H35	1.086214
C11	C13	1.502898
C11	C12	1.497313
C12	H38	1.093740
C12	H36	1.093437
C12	H37	1.090154
C13	H41	1.090327
C13	H40	1.092212
C13	H39	1.093187
C14	H43	1.092900
C14	H42	1.090915
C14	C15	1.499840
C15	C16	1.392523
C15	C17	1.388704
C16	H44	1.083947
C16	C18	1.386959
C17	C19	1.388954
C17	H45	1.082949
C18	C20	1.390425
C19	H46	1.082187
C19	C20	1.384283
C20	H47	1.082798
C21	C23	1.389686
C21	C22	1.387907
C22	H48	1.082927
C22	C24	1.387615
C23	H49	1.082645
C23	C25	1.387337
C24	C26	1.388043
C24	H50	1.082417
C25	H51	1.082504
C25	C26	1.388599
C26	H52	1.082014

Solvation input


CPCM Dielectric	-0.02688288Eh
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	-1117.86139676	Eh
Nuclear Repulsion	2380.77526235	Eh
Electronic Energy	-3498.63665912	Eh
One Electron Energy	-6250.46595513	Eh
Two Electron Energy	2751.82929601	Eh
Potential Energy	-2230.67063742	Eh
Kinetic Energy	1112.80924065	Eh
Virial Ratio	2.00454000
Dispersion correction	-0.030979172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.43748	13.92192	0.48444
y	-8.91528	8.23006	-0.68521
z	9.23891	-8.40033	0.83858
μ [Debye]			3.01544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86139676	Eh
Final Single Point Energy	-1117.89237594
CPCM Dielectric	-0.02688288	Eh
Nuclear Repulsion	2380.77526235	Eh
Dispersion correction	-0.030979172	Eh

Report data

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