Bioallethrin_CONF334_water

Title:	Bioallethrin_CONF334_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454071
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_CONF334_water
O	-0.076396	0.333077	0.784756
O	0.353862	-0.093292	2.938957
O	-3.696992	2.060935	-1.389416
C	2.237458	-1.603329	0.225381
C	2.655026	-0.181051	0.014178
C	2.013642	-0.588057	1.335137
C	3.274026	-2.661230	0.523043
C	1.082565	-2.145575	-0.583957
C	4.064772	0.253755	0.006243
C	0.694974	-0.102430	1.775675
C	4.563694	1.327618	-0.616166
C	-1.396201	0.821270	1.051957
C	3.764282	2.305091	-1.421763
C	6.028042	1.641990	-0.542396
C	-1.744184	1.906365	0.043556
C	-2.419039	-0.267699	0.828992
C	-3.345151	0.100127	-0.071164
C	-3.029602	1.434916	-0.589269
C	-2.348623	-1.543552	1.580646
C	-4.515283	-0.676088	-0.583058
C	-4.143381	-1.391733	-1.849740
C	-4.621860	-1.097896	-3.052102
H	1.996675	0.372740	-0.644843
H	2.693346	-0.696308	2.172968
H	2.801497	-3.529624	0.985094
H	3.754008	-2.997575	-0.397787
H	4.053913	-2.317969	1.201143
H	0.403014	-1.377078	-0.943742
H	1.472272	-2.666960	-1.460221
H	0.504306	-2.869799	-0.006391
H	4.758795	-0.361867	0.570628
H	-1.454355	1.190534	2.077733
H	3.928130	3.320762	-1.053435
H	2.692325	2.119992	-1.409057
H	4.090376	2.302680	-2.464868
H	6.195839	2.614735	-0.072746
H	6.466041	1.704613	-1.541817
H	6.583279	0.894084	0.023005
H	-0.975872	2.005197	-0.726442
H	-1.873007	2.887321	0.501516
H	-3.212370	-2.177385	1.391467
H	-1.456706	-2.111124	1.303520
H	-2.283923	-1.356949	2.653752
H	-5.354755	-0.002264	-0.766573
H	-4.841869	-1.399246	0.167191
H	-3.408060	-2.184193	-1.743236
H	-4.303872	-1.640475	-3.933182
H	-5.349302	-0.308482	-3.200846

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	1.432346
O1	C10	1.329134
O2	C10	1.212298
O3	C18	1.215543
C4	C7	1.510705
C4	C5	1.497279
C4	C8	1.510906
C4	C6	1.520667
C5	C6	1.523798
C5	H23	1.083706
C5	C9	1.475298
C6	C10	1.472682
C6	H24	1.084286
C7	H25	1.091276
C7	H27	1.088977
C7	H26	1.091530
C8	H30	1.092001
C8	H29	1.091583
C8	H28	1.087117
C9	C11	1.337721
C9	H31	1.085905
C11	C14	1.499529
C11	C13	1.497832
C12	C16	1.510551
C12	C15	1.521643
C12	H32	1.091767
C13	H33	1.092748
C13	H34	1.087895
C13	H35	1.092891
C14	H36	1.093142
C14	H38	1.089647
C14	H37	1.092981
C15	H40	1.090228
C15	H39	1.092231
C15	C18	1.508321
C16	C17	1.342855
C16	C19	1.482479
C17	C18	1.466174
C17	C20	1.494575
C19	H43	1.091129
C19	H42	1.092910
C19	H41	1.087930
C20	H45	1.092012
C20	C21	1.501646
C20	H44	1.091984
C21	H46	1.086293
C21	C22	1.327010
C22	H48	1.083730
C22	H47	1.082502

Solvation input


CPCM Dielectric	-0.03831610Eh
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	-965.41635167	Eh
Nuclear Repulsion	1821.37113223	Eh
Electronic Energy	-2786.78748391	Eh
One Electron Energy	-4928.52416337	Eh
Two Electron Energy	2141.73667947	Eh
Potential Energy	-1926.41326022	Eh
Kinetic Energy	960.99690855	Eh
Virial Ratio	2.00459881
Dispersion correction	-0.023547197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.95595	-15.66052	1.29544
y	-7.90018	6.64781	-1.25236
z	-7.38395	7.47866	0.09471
μ [Debye]			4.58620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41635167	Eh
Final Single Point Energy	-965.43989887
CPCM Dielectric	-0.0383161	Eh
Nuclear Repulsion	1821.37113223	Eh
Dispersion correction	-0.023547197	Eh

Report data

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