Resmethrin_RR_CONF22_octanol

Title:	Resmethrin_RR_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462930
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_CONF22_octanol
O	1.879846	-2.177431	-0.831621
O	2.138764	-1.633787	1.322108
O	-2.439840	-2.186770	-0.860150
C	4.055803	0.602404	0.184934
C	2.688842	1.147175	0.408089
C	2.859879	-0.131714	-0.397288
C	4.945157	1.267555	-0.838305
C	4.818948	0.021028	1.349005
C	2.158826	2.360904	-0.262742
C	2.284572	-1.371330	0.149823
C	0.912337	2.445440	-0.735957
C	0.397675	3.686203	-1.395687
C	-0.049674	1.292721	-0.657050
C	1.024976	-3.285008	-0.500325
C	-0.378349	-2.817530	-0.335764
C	-1.013576	-2.273412	0.829135
C	-1.299972	-2.733462	-1.324437
C	-2.261262	-1.906424	0.452978
C	-3.379360	-1.234865	1.167701
C	-3.463608	0.236254	0.830830
C	-4.018412	0.662221	-0.374249
C	-2.954314	1.190048	1.706917
C	-4.057547	2.011443	-0.696778
C	-2.995503	2.541106	1.388660
C	-3.545377	2.956065	0.183750
H	2.299083	0.969425	1.408784
H	2.746547	-0.027816	-1.470342
H	5.488086	2.103545	-0.391880
H	4.384476	1.653280	-1.690299
H	5.685188	0.562859	-1.222685
H	5.478407	-0.785365	1.021200
H	4.173417	-0.371221	2.131783
H	5.446726	0.792688	1.799768
H	2.819603	3.219567	-0.345972
H	0.045084	3.472982	-2.408628
H	-0.461156	4.089031	-0.851634
H	1.155297	4.467635	-1.458468
H	-1.081357	1.631393	-0.758317
H	0.126968	0.574486	-1.463384
H	0.032127	0.746469	0.282936
H	1.389497	-3.809746	0.382929
H	1.106787	-3.961137	-1.350033
H	-0.593352	-2.169122	1.816627
H	-1.284395	-3.021820	-2.364584
H	-3.219413	-1.360258	2.239172
H	-4.324641	-1.730062	0.928893
H	-4.429837	-0.063698	-1.065851
H	-2.519927	0.873613	2.648172
H	-4.492264	2.326264	-1.637204
H	-2.595702	3.269610	2.082754
H	-3.577439	4.008685	-0.067389

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	1.332979
O1	C14	1.437806
O2	C10	1.210122
O3	C17	1.346749
O3	C18	1.354544
C4	C5	1.488340
C4	C7	1.510097
C4	C8	1.508459
C4	C6	1.519258
C5	C9	1.484611
C5	H26	1.088530
C5	C6	1.521001
C6	C10	1.472059
C6	H27	1.084013
C7	H29	1.090431
C7	H28	1.092221
C7	H30	1.091783
C8	H32	1.087801
C8	H31	1.092068
C8	H33	1.092132
C9	H34	1.086672
C9	C11	1.335969
C11	C12	1.496534
C11	C13	1.503480
C12	H35	1.093542
C12	H37	1.090215
C12	H36	1.093551
C13	H38	1.090561
C13	H40	1.090255
C13	H39	1.094184
C14	H42	1.088966
C14	H41	1.090121
C14	C15	1.488266
C15	C16	1.434074
C15	C17	1.354227
C16	H43	1.078242
C16	C18	1.353844
C17	H44	1.079490
C18	C19	1.487267
C19	H45	1.090576
C19	C20	1.511546
C19	H46	1.093529
C20	C21	1.393367
C20	C22	1.391629
C21	C23	1.387788
C21	H47	1.083763
C22	C24	1.388647
C22	H48	1.083875
C23	C25	1.389229
C23	H49	1.082817
C24	C25	1.387934
C24	H50	1.082740
C25	H51	1.082639

Solvation input


CPCM Dielectric	-0.02290355Eh
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	-1079.75071499	Eh
Nuclear Repulsion	2222.77676847	Eh
Electronic Energy	-3302.52748346	Eh
One Electron Energy	-5885.05865222	Eh
Two Electron Energy	2582.53116876	Eh
Potential Energy	-2154.61086183	Eh
Kinetic Energy	1074.86014684	Eh
Virial Ratio	2.00454996
Dispersion correction	-0.028582383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.97595	-13.22430	-0.24835
y	16.16928	-15.90897	0.26031
z	-2.12209	1.35658	-0.76552
μ [Debye]			2.14997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75071499	Eh
Final Single Point Energy	-1079.77929737
CPCM Dielectric	-0.02290355	Eh
Nuclear Repulsion	2222.77676847	Eh
Dispersion correction	-0.028582383	Eh

Report data

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