Phenothrin_RS_CONF714_octanol

Title:	Phenothrin_RS_CONF714_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410058
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_CONF714_octanol
O	-0.949905	1.601884	0.982172
O	-1.456392	-0.568192	0.906092
O	3.668598	-0.915239	-2.028199
C	-4.229576	0.544362	-0.066714
C	-4.411398	0.313331	1.401295
C	-3.197559	1.095249	0.904414
C	-5.108670	1.585895	-0.716614
C	-3.895805	-0.599647	-0.990984
C	-4.314382	-1.016947	2.032424
C	-1.817131	0.583624	0.936586
C	-5.172173	-1.518819	2.928671
C	-4.953718	-2.887160	3.503012
C	-6.388250	-0.818327	3.455042
C	0.434704	1.291574	0.897116
C	0.861520	0.864936	-0.482223
C	2.052251	0.160490	-0.610184
C	0.135438	1.196545	-1.622249
C	2.518814	-0.191119	-1.869321
C	0.599791	0.813821	-2.872376
C	1.796767	0.127606	-3.009151
C	4.802995	-0.545968	-1.360564
C	5.670130	-1.563236	-0.984552
C	5.121601	0.783326	-1.106123
C	6.861028	-1.246543	-0.347453
C	6.311427	1.083183	-0.458348
C	7.185074	0.075311	-0.073871
H	-5.135276	0.975850	1.862932
H	-3.258472	2.165393	1.064924
H	-6.059261	1.147027	-1.026999
H	-4.629800	2.001939	-1.605871
H	-5.330738	2.413344	-0.041629
H	-3.333427	-1.403687	-0.524954
H	-3.319900	-0.245895	-1.848692
H	-4.821007	-1.033141	-1.376237
H	-3.479459	-1.643352	1.744696
H	-5.786465	-3.553259	3.260967
H	-4.896933	-2.851617	4.594530
H	-4.036960	-3.348027	3.135244
H	-6.652041	0.086758	2.911003
H	-6.255426	-0.546258	4.505879
H	-7.254654	-1.483300	3.419010
H	0.714462	0.538868	1.637677
H	0.942471	2.217779	1.170233
H	2.612710	-0.115435	0.276242
H	-0.792194	1.749720	-1.551764
H	0.027952	1.066896	-3.755824
H	2.165164	-0.160034	-3.985741
H	5.414545	-2.594724	-1.193328
H	4.457877	1.583152	-1.409405
H	7.533870	-2.043028	-0.056695
H	6.555865	2.118969	-0.260065
H	8.111031	0.318476	0.430372

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	1.421502
O1	C10	1.338287
O2	C10	1.207370
O3	C21	1.367097
O3	C18	1.368063
C4	C6	1.520403
C4	C7	1.509956
C4	C5	1.497159
C4	C8	1.508123
C5	C6	1.526988
C5	H27	1.084454
C5	C9	1.475593
C6	H28	1.083827
C6	C10	1.472541
C7	H30	1.092331
C7	H31	1.090684
C7	H29	1.092047
C8	H34	1.091941
C8	H32	1.086247
C8	H33	1.092003
C9	C11	1.338260
C9	H35	1.082713
C11	C12	1.499982
C11	C13	1.498866
C12	H37	1.093572
C12	H38	1.089999
C12	H36	1.093500
C13	H40	1.093582
C13	H41	1.092769
C13	H39	1.088459
C14	C15	1.505579
C14	H43	1.090998
C14	H42	1.092365
C15	C17	1.391696
C15	C16	1.389409
C16	H44	1.084435
C16	C18	1.388069
C17	C19	1.387414
C17	H45	1.082346
C18	C20	1.386416
C19	H46	1.082371
C19	C20	1.386488
C20	H47	1.082673
C21	C22	1.388576
C21	C23	1.390422
C22	C24	1.387237
C22	H48	1.082995
C23	H49	1.082696
C23	C25	1.387520
C24	C26	1.388219
C24	H50	1.082425
C25	H51	1.082552
C25	C26	1.388124
C26	H52	1.082029

Solvation input


CPCM Dielectric	-0.02624249Eh
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	-1117.86714267	Eh
Nuclear Repulsion	2177.04967168	Eh
Electronic Energy	-3294.91681435	Eh
One Electron Energy	-5843.88559265	Eh
Two Electron Energy	2548.96877830	Eh
Potential Energy	-2230.66843041	Eh
Kinetic Energy	1112.80128774	Eh
Virial Ratio	2.00455234
Dispersion correction	-0.023565792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.79546	33.23289	-0.56257
y	-2.52965	3.85915	1.32950
z	10.45654	-10.11953	0.33701
μ [Debye]			3.76805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86714267	Eh
Final Single Point Energy	-1117.89070846
CPCM Dielectric	-0.02624249	Eh
Nuclear Repulsion	2177.04967168	Eh
Dispersion correction	-0.023565792	Eh

Report data

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