Resmethrin_RR_CONF267_octanol

Title:	Resmethrin_RR_CONF267_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462945
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF267_octanol
O	1.224543	-0.855257	1.244555
O	1.980327	-1.701184	-0.681171
O	-2.311374	-2.785606	-0.662649
C	2.331806	1.348266	-1.364881
C	3.659857	0.737540	-1.027375
C	2.496292	0.557307	-0.077268
C	2.150281	2.838066	-1.203143
C	1.541690	0.782014	-2.518498
C	4.814455	1.555699	-0.594342
C	1.893057	-0.778329	0.094541
C	5.992437	1.654920	-1.217925
C	7.080407	2.528688	-0.668460
C	6.339934	0.945106	-2.490405
C	0.526918	-2.076585	1.535442
C	-0.753630	-2.163102	0.786754
C	-1.924174	-1.358247	0.983828
C	-1.051975	-3.002564	-0.230301
C	-2.836666	-1.777935	0.076225
C	-4.229873	-1.364393	-0.246536
C	-4.706039	-0.274357	0.673658
C	-5.418028	-0.582789	1.828805
C	-4.414328	1.059591	0.401735
C	-5.837262	0.420167	2.692564
C	-4.829177	2.064621	1.264444
C	-5.543334	1.747575	2.412509
H	3.899171	-0.148457	-1.606812
H	2.514996	1.159268	0.825232
H	2.514151	3.363190	-2.089069
H	2.682111	3.240245	-0.341707
H	1.094063	3.087006	-1.083383
H	1.781803	1.332374	-3.430645
H	0.468030	0.886940	-2.346831
H	1.749270	-0.268028	-2.710251
H	4.676936	2.131747	0.316533
H	6.785667	3.020721	0.258635
H	7.987971	1.952302	-0.469306
H	7.360313	3.304572	-1.386436
H	7.227540	0.320934	-2.357108
H	5.541227	0.311945	-2.872209
H	6.588336	1.666880	-3.273410
H	0.345896	-2.034802	2.608980
H	1.161199	-2.941935	1.337488
H	-2.054732	-0.575689	1.714812
H	-0.492061	-3.780297	-0.726574
H	-4.895128	-2.230118	-0.174331
H	-4.279404	-1.026005	-1.286442
H	-5.649824	-1.617487	2.053823
H	-3.858390	1.314674	-0.493218
H	-6.395635	0.163769	3.584056
H	-4.597301	3.097718	1.038107
H	-5.871484	2.531394	3.083235

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	C10	1.332427
O1	C14	1.436293
O2	C10	1.208721
O3	C18	1.355458
O3	C17	1.349104
C4	C7	1.509508
C4	C5	1.500205
C4	C8	1.508561
C4	C6	1.520072
C5	C6	1.512968
C5	H26	1.085361
C5	C9	1.479864
C6	H27	1.084995
C6	C10	1.475579
C7	H28	1.092255
C7	H29	1.089341
C7	H30	1.091746
C8	H31	1.092045
C8	H33	1.087404
C8	H32	1.092348
C9	H34	1.086479
C9	C11	1.336541
C11	C12	1.499687
C11	C13	1.497930
C12	H35	1.090171
C12	H36	1.093415
C12	H37	1.093541
C13	H39	1.088393
C13	H38	1.093253
C13	H40	1.093507
C14	H42	1.091022
C14	C15	1.485874
C14	H41	1.089495
C15	C16	1.434156
C15	C17	1.352075
C16	C18	1.353707
C16	H43	1.078786
C17	H44	1.079194
C18	C19	1.488697
C19	H46	1.094698
C19	H45	1.094193
C19	C20	1.503885
C20	C21	1.391554
C20	C22	1.392284
C21	C23	1.388437
C21	H47	1.083957
C22	C24	1.387967
C22	H48	1.084009
C23	C25	1.388105
C23	H49	1.082718
C24	C25	1.388737
C24	H50	1.082721
C25	H51	1.082556

Solvation input


CPCM Dielectric	-0.02468875Eh
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	-1079.75523603	Eh
Nuclear Repulsion	2064.72504441	Eh
Electronic Energy	-3144.48028044	Eh
One Electron Energy	-5568.69258867	Eh
Two Electron Energy	2424.21230823	Eh
Potential Energy	-2154.60867183	Eh
Kinetic Energy	1074.85343580	Eh
Virial Ratio	2.00456044
Dispersion correction	-0.022255447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.08433	-24.23117	-0.14684
y	17.68077	-16.78782	0.89294
z	-9.35471	9.81587	0.46116
μ [Debye]			2.58162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75523603	Eh
Final Single Point Energy	-1079.77749148
CPCM Dielectric	-0.02468875	Eh
Nuclear Repulsion	2064.72504441	Eh
Dispersion correction	-0.022255447	Eh

Report data

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