Resmethrin_RR_CONF222_octanol

Title:	Resmethrin_RR_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445397
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF222_octanol
O	1.456769	-1.582221	0.456163
O	1.343500	-1.037379	-1.708697
O	-2.842373	-2.004836	-0.444957
C	2.278776	1.768400	-0.679035
C	3.463326	1.013916	-1.199939
C	2.544156	0.359380	-0.179466
C	2.483200	2.871396	0.332302
C	1.132795	2.051353	-1.619801
C	4.849517	1.333344	-0.809868
C	1.721518	-0.795353	-0.585587
C	5.924335	1.352462	-1.605540
C	7.276842	1.689193	-1.051510
C	5.916105	1.055653	-3.073794
C	0.677729	-2.766941	0.221643
C	-0.781665	-2.478815	0.224541
C	-1.642525	-2.405629	1.367721
C	-1.572803	-2.221056	-0.843858
C	-2.880999	-2.119529	0.903639
C	-4.186785	-1.891903	1.575429
C	-4.596561	-0.439275	1.536655
C	-4.164393	0.438456	2.527040
C	-5.375999	0.055601	0.495716
C	-4.507657	1.781952	2.482687
C	-5.719204	1.400308	0.447204
C	-5.286208	2.267772	1.440242
H	3.332226	0.635752	-2.207852
H	2.925901	0.302695	0.834028
H	1.550618	3.079609	0.860535
H	2.792998	3.793074	-0.165034
H	3.234539	2.631477	1.083498
H	0.178137	2.049103	-1.089347
H	1.062049	1.343211	-2.442005
H	1.260045	3.044040	-2.056787
H	5.004145	1.568616	0.239153
H	7.979684	0.864971	-1.201650
H	7.706887	2.556249	-1.560398
H	7.242984	1.909807	0.015585
H	4.932204	0.825973	-3.476192
H	6.310531	1.904012	-3.637331
H	6.570635	0.210213	-3.297477
H	0.935243	-3.431240	1.045219
H	0.987862	-3.249683	-0.705455
H	-1.367562	-2.557174	2.400178
H	-1.382402	-2.174822	-1.904638
H	-4.091972	-2.226918	2.609142
H	-4.959141	-2.511551	1.111709
H	-3.555779	0.066009	3.343189
H	-5.724044	-0.614848	-0.281360
H	-4.169088	2.449654	3.264844
H	-6.328245	1.770117	-0.367988
H	-5.557620	3.315087	1.405197

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	1.332102
O1	C14	1.437172
O2	C10	1.209483
O3	C18	1.354015
O3	C17	1.348214
C4	C8	1.509429
C4	C7	1.510362
C4	C5	1.497914
C4	C6	1.518332
C5	C6	1.521399
C5	C9	1.475031
C5	H26	1.084474
C6	H27	1.084487
C6	C10	1.474814
C7	H29	1.092158
C7	H30	1.089205
C7	H28	1.091830
C8	H32	1.087423
C8	H33	1.092052
C8	H31	1.092135
C9	C11	1.337420
C9	H34	1.086144
C11	C12	1.499871
C11	C13	1.497976
C12	H36	1.093477
C12	H37	1.090187
C12	H35	1.093559
C13	H40	1.092343
C13	H38	1.087538
C13	H39	1.092181
C14	C15	1.487567
C14	H42	1.090290
C14	H41	1.088983
C15	C17	1.354184
C15	C16	1.432933
C16	C18	1.353160
C16	H43	1.079138
C17	H44	1.078723
C18	C19	1.485999
C19	C20	1.509817
C19	H45	1.090774
C19	H46	1.093405
C20	C21	1.392136
C20	C22	1.391395
C21	H47	1.084079
C21	C23	1.387364
C22	C24	1.388661
C22	H48	1.083736
C23	C25	1.388832
C23	H49	1.082693
C24	C25	1.387841
C24	H50	1.082695
C25	H51	1.082479

Solvation input


CPCM Dielectric	-0.02524334Eh
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	-1079.75512524	Eh
Nuclear Repulsion	2061.85979286	Eh
Electronic Energy	-3141.61491810	Eh
One Electron Energy	-5563.19766667	Eh
Two Electron Energy	2421.58274857	Eh
Potential Energy	-2154.61958431	Eh
Kinetic Energy	1074.86445907	Eh
Virial Ratio	2.00455003
Dispersion correction	-0.021678487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.42360	-25.06155	0.36205
y	16.71729	-16.60637	0.11092
z	-5.06672	6.05014	0.98341
μ [Debye]			2.67853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75512524	Eh
Final Single Point Energy	-1079.77680372
CPCM Dielectric	-0.02524334	Eh
Nuclear Repulsion	2061.85979286	Eh
Dispersion correction	-0.021678487	Eh

Report data

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