Bioallethrin_CONF217_water

Title:	Bioallethrin_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454045
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_CONF217_water
O	-0.546520	0.023004	0.306844
O	0.605328	1.883322	0.747259
O	-4.708582	1.657877	-0.837642
C	2.679984	0.616273	-1.230614
C	3.119978	0.333083	0.171915
C	1.704136	-0.004378	-0.241423
C	3.151079	-0.297261	-2.335151
C	2.525552	2.051761	-1.668525
C	4.049875	-0.774375	0.503339
C	0.573714	0.751916	0.318910
C	5.348267	-0.630635	0.783162
C	-1.729446	0.621629	0.845478
C	6.062338	0.685883	0.777374
C	6.204139	-1.814395	1.116194
C	-2.397833	1.617030	-0.095559
C	-2.734790	-0.481830	1.028656
C	-3.906962	-0.194219	0.442664
C	-3.807313	1.095524	-0.246134
C	-2.384419	-1.702137	1.793148
C	-5.136900	-1.031174	0.402655
C	-5.132572	-2.066297	-0.686360
C	-4.128897	-2.339232	-1.511051
H	3.204266	1.218879	0.795125
H	1.496349	-1.055518	-0.409644
H	2.489842	-0.228113	-3.200576
H	4.153349	-0.011175	-2.661461
H	3.188475	-1.342233	-2.029006
H	1.696483	2.165991	-2.369397
H	2.365837	2.737545	-0.839715
H	3.434013	2.371717	-2.182347
H	3.630623	-1.776486	0.510550
H	-1.497690	1.072250	1.814688
H	6.849518	0.685353	0.018844
H	6.558948	0.863810	1.734243
H	5.410400	1.533408	0.573663
H	6.656967	-1.704552	2.104927
H	7.031315	-1.910562	0.408089
H	5.639612	-2.746518	1.104984
H	-1.915534	1.632361	-1.076090
H	-2.398573	2.638617	0.284429
H	-3.265075	-2.283068	2.061472
H	-1.729477	-2.347905	1.203405
H	-1.840933	-1.450030	2.705433
H	-6.016925	-0.393952	0.277114
H	-5.284458	-1.538773	1.360855
H	-6.053862	-2.633469	-0.773254
H	-4.222558	-3.114329	-2.260568
H	-3.183096	-1.811666	-1.477182

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	1.336556
O1	C12	1.431011
O2	C10	1.210191
O3	C18	1.215898
C4	C6	1.521836
C4	C8	1.508722
C4	C5	1.496957
C4	C7	1.508800
C5	C6	1.513055
C5	H23	1.086338
C5	C9	1.483581
C6	H24	1.084605
C6	C10	1.470989
C7	H27	1.089536
C7	H25	1.091319
C7	H26	1.092185
C8	H30	1.091644
C8	H29	1.087536
C8	H28	1.091616
C9	C11	1.335958
C9	H31	1.086301
C11	C14	1.498237
C11	C13	1.497715
C12	H32	1.093681
C12	C15	1.524177
C12	C16	1.503959
C13	H33	1.093170
C13	H35	1.088494
C13	H34	1.092647
C14	H38	1.089803
C14	H36	1.093029
C14	H37	1.093106
C15	H40	1.089969
C15	H39	1.092835
C15	C18	1.510389
C16	C19	1.482011
C16	C17	1.341676
C17	C18	1.465541
C17	C20	1.488234
C19	H43	1.091421
C19	H42	1.092594
C19	H41	1.088592
C20	H44	1.093735
C20	C21	1.502482
C20	H45	1.094339
C21	H46	1.085362
C21	C22	1.327393
C22	H47	1.082277
C22	H48	1.083519

Solvation input


CPCM Dielectric	-0.03689576Eh
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	-965.41883977	Eh
Nuclear Repulsion	1784.14103125	Eh
Electronic Energy	-2749.55987102	Eh
One Electron Energy	-4854.53220711	Eh
Two Electron Energy	2104.97233609	Eh
Potential Energy	-1926.42096172	Eh
Kinetic Energy	961.00212195	Eh
Virial Ratio	2.00459595
Dispersion correction	-0.022717207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.61777	-22.87759	1.74018
y	-9.17475	7.13357	-2.04118
z	-2.42917	3.27695	0.84778
μ [Debye]			7.15027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41883977	Eh
Final Single Point Energy	-965.44155698
CPCM Dielectric	-0.03689576	Eh
Nuclear Repulsion	1784.14103125	Eh
Dispersion correction	-0.022717207	Eh

Report data

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