Resmethrin_RS_CONF24_octanol

Title:	Resmethrin_RS_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463377
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_RS_CONF24_octanol
O	2.405970	2.122982	-0.152322
O	1.539453	0.842739	1.457791
O	-1.674316	1.845779	-1.328666
C	3.583276	-1.330774	0.683206
C	2.782383	-1.278556	-0.577706
C	3.313523	0.015010	0.061422
C	2.955585	-1.764668	1.985896
C	5.014353	-1.802183	0.552186
C	1.332782	-1.586384	-0.635284
C	2.332880	0.997020	0.561259
C	0.562494	-1.350833	-1.702285
C	-0.869051	-1.785797	-1.749559
C	1.067950	-0.678018	-2.943328
C	1.433066	3.144626	0.109755
C	0.051292	2.697135	-0.224504
C	-1.045254	2.529410	0.676868
C	-0.398047	2.273047	-1.429257
C	-2.064285	2.004297	-0.041255
C	-3.399211	1.487200	0.348554
C	-3.394113	-0.010054	0.576700
C	-2.493295	-0.583439	1.472887
C	-4.295450	-0.837040	-0.084223
C	-2.506521	-1.948524	1.714706
C	-4.308616	-2.207171	0.152875
C	-3.417212	-2.766334	1.056531
H	3.328495	-1.536868	-1.480385
H	4.143001	0.465689	-0.472421
H	1.897363	-1.538685	2.074303
H	3.070854	-2.844981	2.096346
H	3.462408	-1.295593	2.831262
H	5.065711	-2.892338	0.588078
H	5.467468	-1.480715	-0.386843
H	5.629722	-1.414101	1.366636
H	0.886307	-2.079835	0.222363
H	-1.175901	-2.303177	-0.841294
H	-1.040022	-2.459626	-2.594196
H	-1.535066	-0.933293	-1.900245
H	1.316022	-1.415853	-3.713041
H	1.956329	-0.071114	-2.770090
H	0.301110	-0.031717	-3.375111
H	1.749995	3.978914	-0.514821
H	1.490877	3.469855	1.150272
H	-1.056481	2.752602	1.732405
H	0.058789	2.219303	-2.405196
H	-4.147235	1.745016	-0.404809
H	-3.698478	1.993441	1.269366
H	-1.770823	0.040973	1.986124
H	-4.998080	-0.407936	-0.789228
H	-1.801665	-2.375664	2.417181
H	-5.018578	-2.835757	-0.370041
H	-3.426853	-3.832496	1.244237

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	1.335039
O1	C14	1.434916
O2	C10	1.207103
O3	C17	1.349644
O3	C18	1.354485
C4	C6	1.506823
C4	C5	1.494676
C4	C8	1.512407
C4	C7	1.509722
C5	C6	1.537500
C5	C9	1.483043
C5	H26	1.086183
C6	C10	1.475073
C6	H27	1.084497
C7	H29	1.092045
C7	H28	1.085688
C7	H30	1.091579
C8	H33	1.092069
C8	H31	1.091954
C8	H32	1.091068
C9	H34	1.085538
C9	C11	1.336907
C11	C13	1.499451
C11	C12	1.496913
C12	H35	1.089396
C12	H36	1.093932
C12	H37	1.092266
C13	H40	1.091872
C13	H39	1.089753
C13	H38	1.094714
C14	H42	1.091692
C14	H41	1.089301
C14	C15	1.490395
C15	C17	1.353952
C15	C16	1.429341
C16	H43	1.078934
C16	C18	1.352726
C17	H44	1.078909
C18	C19	1.483701
C19	H46	1.092582
C19	C20	1.514545
C19	H45	1.092504
C20	C21	1.394057
C20	C22	1.390372
C21	C23	1.386401
C21	H47	1.084098
C22	H48	1.083906
C22	C24	1.390557
C23	H49	1.082932
C23	C25	1.389736
C24	C25	1.387032
C24	H50	1.082870
C25	H51	1.082602

Solvation input


CPCM Dielectric	-0.02599492Eh
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	-1079.74655847	Eh
Nuclear Repulsion	2274.32866727	Eh
Electronic Energy	-3354.07522574	Eh
One Electron Energy	-5988.96533706	Eh
Two Electron Energy	2634.89011132	Eh
Potential Energy	-2154.61505353	Eh
Kinetic Energy	1074.86849506	Eh
Virial Ratio	2.00453829
Dispersion correction	-0.030042665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46045	-9.07908	0.38137
y	-14.39344	14.58409	0.19064
z	-3.09399	2.38551	-0.70848
μ [Debye]			2.10176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74655847	Eh
Final Single Point Energy	-1079.77660114
CPCM Dielectric	-0.02599492	Eh
Nuclear Repulsion	2274.32866727	Eh
Dispersion correction	-0.030042665	Eh

Report data

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