Resmethrin_RR_CONF916_octanol

Title:	Resmethrin_RR_CONF916_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463098
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_CONF916_octanol
O	1.202290	-0.832443	0.106407
O	2.858214	-0.273966	1.493242
O	-2.810539	-1.460494	-0.545701
C	4.542809	-0.207347	-1.148638
C	4.133327	1.190483	-0.800137
C	3.082087	0.104725	-0.863813
C	4.871542	-0.524161	-2.586824
C	5.376210	-0.989074	-0.163862
C	4.106870	2.279699	-1.807167
C	2.411057	-0.338186	0.372419
C	5.027610	3.240332	-1.926415
C	4.905742	4.305581	-2.973187
C	6.242167	3.342503	-1.056149
C	0.407918	-1.281061	1.201984
C	-0.977175	-1.482353	0.702570
C	-2.060614	-2.044772	1.449775
C	-1.493889	-1.147493	-0.501879
C	-3.147744	-2.002454	0.643415
C	-4.576066	-2.353096	0.860912
C	-5.405664	-1.124006	1.150333
C	-5.949682	-0.370368	0.114249
C	-5.599837	-0.700483	2.462212
C	-6.672555	0.784086	0.384213
C	-6.324323	0.451394	2.735208
C	-6.861732	1.198680	1.695616
H	4.399726	1.491178	0.209221
H	2.440717	0.113221	-1.738860
H	4.220806	-0.007692	-3.292004
H	4.780999	-1.595460	-2.776874
H	5.899621	-0.233856	-2.814671
H	5.148084	-2.056107	-0.209729
H	5.246242	-0.661042	0.864821
H	6.433563	-0.871363	-0.410251
H	3.270416	2.282470	-2.500463
H	4.875909	5.300647	-2.520983
H	5.769591	4.298051	-3.643507
H	4.008518	4.185859	-3.580578
H	6.259717	4.295152	-0.520106
H	6.316978	2.543067	-0.320718
H	7.150354	3.316892	-1.664275
H	0.414454	-0.543923	2.009437
H	0.817410	-2.210800	1.607548
H	-2.029215	-2.421053	2.460673
H	-1.074522	-0.706691	-1.391929
H	-4.631260	-3.046728	1.700882
H	-4.971275	-2.877974	-0.012535
H	-5.811530	-0.688542	-0.912539
H	-5.180802	-1.278033	3.278298
H	-7.090190	1.360103	-0.431902
H	-6.469815	0.765062	3.761302
H	-7.426596	2.097751	1.906677

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	1.332730
O1	C14	1.425684
O2	C10	1.208436
O3	C17	1.354052
O3	C18	1.349602
C4	C5	1.497684
C4	C6	1.520600
C4	C7	1.508912
C4	C8	1.508456
C5	C9	1.483644
C5	H26	1.086365
C5	C6	1.512624
C6	C10	1.474694
C6	H27	1.084958
C7	H29	1.091787
C7	H30	1.092308
C7	H28	1.089714
C8	H32	1.087513
C8	H33	1.092043
C8	H31	1.092110
C9	H34	1.086426
C9	C11	1.335963
C11	C12	1.498445
C11	C13	1.497648
C12	H36	1.093444
C12	H37	1.090077
C12	H35	1.093405
C13	H38	1.093248
C13	H40	1.093287
C13	H39	1.088831
C14	H42	1.093883
C14	C15	1.486074
C14	H41	1.093341
C15	C17	1.352709
C15	C16	1.431248
C16	H43	1.079114
C16	C18	1.354200
C17	H44	1.078130
C18	C19	1.486727
C19	C20	1.510847
C19	H46	1.092976
C19	H45	1.090743
C20	C21	1.391904
C20	C22	1.392157
C21	H47	1.083796
C21	C23	1.388593
C22	C24	1.387886
C22	H48	1.084044
C23	C25	1.388328
C23	H49	1.082709
C24	C25	1.388523
C24	H50	1.082785
C25	H51	1.082565

Solvation input


CPCM Dielectric	-0.02525422Eh
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	-1079.75340457	Eh
Nuclear Repulsion	1994.36841969	Eh
Electronic Energy	-3074.12182427	Eh
One Electron Energy	-5427.65727631	Eh
Two Electron Energy	2353.53545205	Eh
Potential Energy	-2154.60905881	Eh
Kinetic Energy	1074.85565424	Eh
Virial Ratio	2.00455666
Dispersion correction	-0.021433447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.36768	-30.36915	-0.00147
y	12.02483	-12.13977	-0.11494
z	-10.62415	10.02927	-0.59488
μ [Debye]			1.54003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75340457	Eh
Final Single Point Energy	-1079.77483802
CPCM Dielectric	-0.02525422	Eh
Nuclear Repulsion	1994.36841969	Eh
Dispersion correction	-0.021433447	Eh

Report data

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