Bioallethrin_CONF233_water

Title:	Bioallethrin_CONF233_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454050
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF233_water
O	-0.139459	0.282278	1.186665
O	0.191270	-0.100656	-0.992514
O	-3.697765	2.147792	-1.347661
C	2.640803	-1.706710	0.218735
C	3.101848	-0.462140	-0.458133
C	1.990241	-0.370354	0.564331
C	3.490513	-2.305036	1.312826
C	1.880863	-2.740718	-0.574593
C	4.426898	0.144940	-0.164489
C	0.617989	-0.057238	0.139135
C	4.667275	1.454393	-0.061824
C	-1.525022	0.566103	0.993946
C	3.611545	2.503870	-0.223768
C	6.040376	1.974041	0.235815
C	-1.855920	1.826177	0.201783
C	-2.302078	-0.537580	0.324313
C	-3.173684	-0.048864	-0.572234
C	-3.012337	1.402080	-0.672525
C	-2.125536	-1.950525	0.736745
C	-4.216059	-0.786430	-1.339241
C	-5.552778	-0.846856	-0.657466
C	-5.828669	-0.429841	0.572313
H	2.761709	-0.357415	-1.486100
H	2.259283	0.025075	1.537131
H	2.876859	-2.902656	1.988957
H	4.252191	-2.963577	0.890300
H	3.998755	-1.548146	1.909982
H	1.163701	-3.269799	0.056418
H	1.342218	-2.322045	-1.421864
H	2.578019	-3.482322	-0.969327
H	5.259091	-0.543463	-0.044467
H	-1.896871	0.660701	2.016738
H	2.642689	2.101587	-0.513292
H	3.910832	3.231524	-0.982110
H	3.479646	3.065843	0.704574
H	6.399294	2.619609	-0.569648
H	6.763661	1.170686	0.373423
H	6.036876	2.585553	1.141673
H	-1.029643	2.162367	-0.427304
H	-2.135629	2.664860	0.839409
H	-2.972663	-2.568562	0.445165
H	-1.230749	-2.379540	0.277447
H	-1.994731	-2.029048	1.816700
H	-3.884711	-1.807145	-1.549386
H	-4.348718	-0.322256	-2.320875
H	-6.345417	-1.289850	-1.252427
H	-6.826186	-0.528418	0.980572
H	-5.082894	0.015355	1.220195

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	C12	1.427404
O1	C10	1.336532
O2	C10	1.210208
O3	C18	1.217254
C4	C7	1.508985
C4	C6	1.525947
C4	C5	1.489855
C4	C8	1.508659
C5	H23	1.087832
C5	C6	1.513118
C5	C9	1.486785
C6	H24	1.084015
C6	C10	1.470343
C7	H27	1.089857
C7	H26	1.091951
C7	H25	1.091272
C8	H28	1.091981
C8	H30	1.091704
C8	H29	1.087793
C9	C11	1.335286
C9	H31	1.086669
C11	C14	1.498008
C11	C13	1.497396
C12	C15	1.524730
C12	H32	1.092394
C12	C16	1.506765
C13	H34	1.092765
C13	H33	1.088273
C13	H35	1.093174
C14	H38	1.092949
C14	H37	1.089705
C14	H36	1.092864
C15	H40	1.090043
C15	C18	1.510488
C15	H39	1.091562
C16	C19	1.482458
C16	C17	1.342511
C17	C18	1.463328
C17	C20	1.489580
C19	H41	1.088399
C19	H43	1.090678
C19	H42	1.093459
C20	H44	1.093532
C20	C21	1.501761
C20	H45	1.093920
C21	H46	1.085587
C21	C22	1.327544
C22	H47	1.082328
C22	H48	1.083573

Solvation input


CPCM Dielectric	-0.03879723Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41468150	Eh
Nuclear Repulsion	1835.10760583	Eh
Electronic Energy	-2800.52228733	Eh
One Electron Energy	-4956.78251519	Eh
Two Electron Energy	2156.26022786	Eh
Potential Energy	-1926.42123358	Eh
Kinetic Energy	961.00655208	Eh
Virial Ratio	2.00458699
Dispersion correction	-0.024616270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.26903	-15.60795	1.66107
y	-7.53944	5.93916	-1.60028
z	4.90944	-2.82171	2.08774
μ [Debye]			7.90769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4146815	Eh
Final Single Point Energy	-965.43929777
CPCM Dielectric	-0.03879723	Eh
Nuclear Repulsion	1835.10760583	Eh
Dispersion correction	-0.024616270	Eh

Report data

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