Resmethrin_RS_CONF156_octanol

Title:	Resmethrin_RS_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463369
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_CONF156_octanol
O	1.740464	1.884593	0.995302
O	1.702126	0.850456	-0.984882
O	-2.173375	2.497852	-0.994903
C	1.321332	-1.642516	0.917906
C	2.716062	-1.667754	0.395849
C	2.177974	-0.384742	1.016055
C	0.143893	-1.692908	-0.024796
C	1.049752	-2.334359	2.232073
C	3.039689	-1.798296	-1.045618
C	1.861194	0.806342	0.211018
C	4.194532	-1.398527	-1.581859
C	4.489904	-1.578246	-3.038160
C	5.245084	-0.699790	-0.765667
C	1.157690	3.059068	0.414001
C	-0.276282	2.815494	0.106235
C	-1.275575	2.352197	1.021595
C	-0.882982	2.878225	-1.100136
C	-2.404389	2.167619	0.297293
C	-3.730506	1.582804	0.632207
C	-3.718777	0.081616	0.449170
C	-3.648489	-0.763071	1.552819
C	-3.724293	-0.481208	-0.825751
C	-3.584884	-2.141126	1.389671
C	-3.656121	-1.857163	-0.991550
C	-3.585704	-2.692461	0.116383
H	3.438460	-2.147191	1.053686
H	2.533783	-0.156906	2.014463
H	-0.130616	-2.732730	-0.213736
H	-0.723488	-1.201537	0.421584
H	0.326687	-1.225257	-0.988893
H	1.905595	-2.283987	2.906717
H	0.195294	-1.884993	2.742709
H	0.819170	-3.389453	2.068693
H	2.299964	-2.271184	-1.684678
H	3.670169	-2.063664	-3.568314
H	5.391818	-2.178073	-3.187758
H	4.678472	-0.614955	-3.520352
H	6.189784	-0.621786	-1.304266
H	5.446829	-1.209740	0.178249
H	4.934677	0.318349	-0.513857
H	1.708316	3.379913	-0.472401
H	1.279022	3.826826	1.177800
H	-1.158040	2.160994	2.077246
H	-0.534918	3.161957	-2.081304
H	-4.507649	2.037299	0.012751
H	-3.968532	1.825814	1.668470
H	-3.644504	-0.340231	2.550839
H	-3.783426	0.158787	-1.698412
H	-3.534051	-2.783367	2.259898
H	-3.660616	-2.278550	-1.988903
H	-3.533602	-3.765963	-0.013175

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	1.338769
O1	C14	1.434199
O2	C10	1.207239
O3	C18	1.353585
O3	C17	1.349397
C4	C5	1.489447
C4	C8	1.509781
C4	C6	1.524947
C4	C7	1.509168
C5	H26	1.088333
C5	C9	1.483106
C5	C6	1.523258
C6	C10	1.472113
C6	H27	1.084125
C7	H30	1.087012
C7	H28	1.091917
C7	H29	1.092268
C8	H33	1.092284
C8	H31	1.090940
C8	H32	1.092143
C9	C11	1.334553
C9	H34	1.085916
C11	C12	1.496782
C11	C13	1.502685
C12	H36	1.093444
C12	H35	1.090257
C12	H37	1.093616
C13	H39	1.091663
C13	H40	1.093786
C13	H38	1.090244
C14	H42	1.089754
C14	H41	1.091714
C14	C15	1.486716
C15	C17	1.351795
C15	C16	1.432171
C16	C18	1.353848
C16	H43	1.079246
C17	H44	1.079047
C18	C19	1.487536
C19	C20	1.512351
C19	H46	1.090666
C19	H45	1.092814
C20	C21	1.391574
C20	C22	1.393637
C21	H47	1.083907
C21	C23	1.389136
C22	C24	1.387584
C22	H48	1.083802
C23	C25	1.387528
C23	H49	1.082752
C24	C25	1.389315
C24	H50	1.082728
C25	H51	1.082546

Solvation input


CPCM Dielectric	-0.02682874Eh
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	-1079.74740754	Eh
Nuclear Repulsion	2219.75836266	Eh
Electronic Energy	-3299.50577020	Eh
One Electron Energy	-5879.62619792	Eh
Two Electron Energy	2580.12042772	Eh
Potential Energy	-2154.60867182	Eh
Kinetic Energy	1074.86126429	Eh
Virial Ratio	2.00454584
Dispersion correction	-0.027369336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.76670	-14.78198	-0.01529
y	-15.38252	15.33302	-0.04950
z	-0.16208	1.29667	1.13459
μ [Debye]			2.88690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74740754	Eh
Final Single Point Energy	-1079.77477687
CPCM Dielectric	-0.02682874	Eh
Nuclear Repulsion	2219.75836266	Eh
Dispersion correction	-0.027369336	Eh

Report data

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