Bioallethrin_CONF229_water

Title:	Bioallethrin_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454048
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_CONF229_water
O	-0.459087	0.013424	0.321921
O	0.647283	1.914581	0.706665
O	-4.644920	1.372404	-1.069977
C	2.807254	0.568283	-1.132732
C	3.204574	0.370924	0.296136
C	1.807409	-0.006568	-0.138577
C	3.323064	-0.403335	-2.165041
C	2.665261	1.974830	-1.658005
C	4.143780	-0.701516	0.711348
C	0.647150	0.761887	0.338300
C	5.460315	-0.538092	0.864640
C	-1.678498	0.608700	0.773579
C	6.164822	0.759869	0.618821
C	6.341617	-1.669759	1.296343
C	-2.354712	1.490564	-0.269315
C	-2.650493	-0.509756	1.037274
C	-3.821661	-0.308447	0.413203
C	-3.741852	0.908703	-0.400698
C	-2.267015	-1.634397	1.922423
C	-5.052927	-1.153768	0.434666
C	-5.090475	-2.062111	-0.760633
C	-5.978437	-1.980615	-1.743273
H	3.261586	1.292656	0.868802
H	1.618636	-1.068179	-0.254958
H	4.343846	-0.143726	-2.453700
H	3.332364	-1.432070	-1.806153
H	2.706014	-0.371293	-3.064860
H	3.606650	2.282936	-2.117308
H	1.892414	2.035507	-2.426674
H	2.431294	2.701599	-0.883751
H	3.719462	-1.684761	0.893431
H	-1.493613	1.153060	1.704031
H	5.500629	1.556185	0.286778
H	6.940282	0.635534	-0.141291
H	6.675673	1.101819	1.522625
H	5.784095	-2.595745	1.435377
H	6.848747	-1.436506	2.236125
H	7.127894	-1.854385	0.560081
H	-1.846635	1.438268	-1.235324
H	-2.401114	2.541191	0.017819
H	-1.780690	-1.267549	2.827951
H	-3.121704	-2.244011	2.208574
H	-1.547714	-2.286257	1.421746
H	-5.938715	-0.514667	0.445630
H	-5.077574	-1.751334	1.348845
H	-4.311629	-2.818136	-0.800685
H	-5.951213	-2.659712	-2.585726
H	-6.764205	-1.234137	-1.742838

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	1.335749
O1	C12	1.430144
O2	C10	1.210122
O3	C18	1.215930
C4	C6	1.522658
C4	C8	1.508127
C4	C5	1.496154
C4	C7	1.508563
C5	C6	1.511141
C5	H23	1.086640
C5	C9	1.484802
C6	H24	1.084526
C6	C10	1.471100
C7	H26	1.089579
C7	H27	1.091536
C7	H25	1.092116
C8	H28	1.091834
C8	H30	1.087384
C8	H29	1.091708
C9	C11	1.335466
C9	H31	1.086265
C11	C14	1.497909
C11	C13	1.497151
C12	C16	1.505076
C12	H32	1.093733
C12	C15	1.524000
C13	H34	1.092963
C13	H33	1.088818
C13	H35	1.093051
C14	H36	1.089776
C14	H37	1.093059
C14	H38	1.092886
C15	H40	1.090145
C15	H39	1.092726
C15	C18	1.509961
C16	C17	1.342246
C16	C19	1.481675
C17	C18	1.466376
C17	C20	1.493668
C19	H41	1.091362
C19	H43	1.092242
C19	H42	1.088120
C20	H44	1.092333
C20	C21	1.501745
C20	H45	1.092436
C21	H46	1.086176
C21	C22	1.326914
C22	H48	1.083818
C22	H47	1.082424

Solvation input


CPCM Dielectric	-0.03754082Eh
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	-965.41858322	Eh
Nuclear Repulsion	1768.11244563	Eh
Electronic Energy	-2733.53102885	Eh
One Electron Energy	-4822.54811426	Eh
Two Electron Energy	2089.01708541	Eh
Potential Energy	-1926.42589938	Eh
Kinetic Energy	961.00731616	Eh
Virial Ratio	2.00459025
Dispersion correction	-0.022281815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.77570	-21.82316	1.95254
y	-8.18531	6.28390	-1.90140
z	-1.85946	2.86929	1.00984
μ [Debye]			7.38762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41858322	Eh
Final Single Point Energy	-965.44086504
CPCM Dielectric	-0.03754082	Eh
Nuclear Repulsion	1768.11244563	Eh
Dispersion correction	-0.022281815	Eh

Report data

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