Phenothrin_RR_CONF245_octanol

Title:	Phenothrin_RR_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461757
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_CONF245_octanol
O	0.198741	-2.206632	0.645072
O	0.679442	-2.829757	-1.442318
O	2.784792	2.019679	-0.475689
C	-2.738038	-2.458211	-0.381926
C	-2.318661	-1.039048	-0.129300
C	-1.461068	-1.927130	-1.007682
C	-3.868776	-2.744312	-1.340060
C	-2.681122	-3.434892	0.767103
C	-2.995660	0.126111	-0.735144
C	-0.102699	-2.374197	-0.641861
C	-3.474746	1.187922	-0.078389
C	-4.110682	2.327275	-0.816129
C	-3.433694	1.358677	1.409773
C	1.529232	-2.501376	1.058081
C	2.528473	-1.493244	0.557494
C	2.147825	-0.180159	0.298040
C	3.853905	-1.874952	0.390954
C	3.095282	0.735420	-0.140761
C	4.792778	-0.945862	-0.034555
C	4.423647	0.361120	-0.303771
C	1.651680	2.609193	0.023661
C	0.689452	3.044042	-0.873984
C	1.504082	2.822909	1.388115
C	-0.430205	3.714540	-0.399204
C	0.378315	3.487849	1.850557
C	-0.589625	3.938130	0.960976
H	-1.922802	-0.873945	0.866293
H	-1.538017	-1.749293	-2.075389
H	-3.875190	-2.077775	-2.202011
H	-4.832413	-2.643296	-0.836053
H	-3.800451	-3.766489	-1.717855
H	-1.948398	-3.166361	1.525084
H	-2.450916	-4.443313	0.416139
H	-3.654470	-3.475728	1.260636
H	-3.092650	0.115341	-1.817180
H	-3.611168	3.272127	-0.584755
H	-5.155644	2.453731	-0.520035
H	-4.082344	2.189279	-1.897010
H	-4.428785	1.593481	1.794193
H	-2.792628	2.199228	1.685673
H	-3.076845	0.481806	1.944880
H	1.817485	-3.511660	0.760178
H	1.488471	-2.481901	2.147873
H	1.115743	0.124566	0.420892
H	4.152834	-2.898138	0.583288
H	5.824852	-1.244210	-0.166008
H	5.152356	1.085130	-0.645883
H	0.819700	2.868172	-1.934415
H	2.263395	2.482820	2.081762
H	-1.179779	4.060934	-1.098975
H	0.262554	3.661948	2.912562
H	-1.460809	4.465289	1.327437

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	1.423958
O1	C10	1.332344
O2	C10	1.208309
O3	C18	1.363049
O3	C21	1.371430
C4	C5	1.501240
C4	C8	1.509110
C4	C6	1.517982
C4	C7	1.509451
C5	H27	1.084052
C5	C6	1.515160
C5	C9	1.477488
C6	H28	1.085148
C6	C10	1.476096
C7	H31	1.091899
C7	H30	1.092165
C7	H29	1.089620
C8	H34	1.092085
C8	H33	1.092284
C8	H32	1.087901
C9	H35	1.086428
C9	C11	1.337271
C11	C13	1.498489
C11	C12	1.498933
C12	H36	1.093523
C12	H37	1.093439
C12	H38	1.090023
C13	H41	1.087467
C13	H39	1.092299
C13	H40	1.092526
C14	C15	1.505125
C14	H42	1.092021
C14	H43	1.090728
C15	C17	1.389319
C15	C16	1.391546
C16	H44	1.083117
C16	C18	1.388707
C17	C19	1.387713
C17	H45	1.083172
C18	C20	1.389686
C19	H46	1.082344
C19	C20	1.384535
C20	H47	1.082704
C21	C23	1.388954
C21	C22	1.385909
C22	C24	1.388746
C22	H48	1.082778
C23	H49	1.083219
C23	C25	1.386849
C24	C26	1.387623
C24	H50	1.082372
C25	C26	1.389610
C25	H51	1.082389
C26	H52	1.082198

Solvation input


CPCM Dielectric	-0.02832225Eh
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	-1117.86786308	Eh
Nuclear Repulsion	2331.46205284	Eh
Electronic Energy	-3449.32991592	Eh
One Electron Energy	-6152.45520622	Eh
Two Electron Energy	2703.12529030	Eh
Potential Energy	-2230.67808213	Eh
Kinetic Energy	1112.81021904	Eh
Virial Ratio	2.00454493
Dispersion correction	-0.027304028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.72539	27.47531	-1.25008
y	-1.75823	2.10661	0.34838
z	3.54763	-2.07480	1.47284
μ [Debye]			4.98951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86786308	Eh
Final Single Point Energy	-1117.89516711
CPCM Dielectric	-0.02832225	Eh
Nuclear Repulsion	2331.46205284	Eh
Dispersion correction	-0.027304028	Eh

Report data

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