Bioallethrin_CONF262_water

Title:	Bioallethrin_CONF262_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454058
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_CONF262_water
O	-0.131869	0.419342	1.548811
O	-0.067193	-0.299644	-0.567631
O	-3.618179	2.216250	-1.079146
C	2.497359	-1.800247	0.497724
C	2.879793	-0.620492	-0.325031
C	1.886457	-0.438817	0.809212
C	3.464054	-2.314834	1.536337
C	1.656093	-2.890013	-0.119350
C	4.218783	0.018468	-0.242542
C	0.487349	-0.118322	0.493085
C	4.455363	1.311858	-0.478208
C	-1.499997	0.813975	1.433254
C	3.380047	2.295527	-0.822684
C	5.837943	1.882461	-0.398389
C	-1.779154	1.978198	0.487894
C	-2.431871	-0.287013	0.993416
C	-3.318157	0.153617	0.085933
C	-2.999137	1.534126	-0.283921
C	-2.343730	-1.636363	1.599611
C	-4.430962	-0.594579	-0.574235
C	-3.964930	-1.164926	-1.882614
C	-4.388486	-0.766868	-3.075532
H	2.414920	-0.590315	-1.307536
H	2.262597	0.031854	1.710135
H	2.929959	-2.852255	2.321660
H	4.175086	-3.010418	1.086207
H	4.033736	-1.516395	2.011261
H	2.306141	-3.666567	-0.526798
H	1.014338	-3.359898	0.628840
H	1.025823	-2.537026	-0.932322
H	5.057917	-0.625220	0.005831
H	-1.759258	1.088700	2.457859
H	3.620724	2.820493	-1.750520
H	3.301948	3.063893	-0.048498
H	2.397847	1.840910	-0.941453
H	6.578885	1.130290	-0.128549
H	5.885735	2.685574	0.341535
H	6.135280	2.325165	-1.352335
H	-0.957978	2.178437	-0.202441
H	-1.981148	2.908859	1.019057
H	-3.225037	-2.238229	1.386254
H	-1.476549	-2.178624	1.212837
H	-2.217939	-1.571957	2.681560
H	-5.281712	0.070773	-0.736652
H	-4.775073	-1.401704	0.076629
H	-3.208579	-1.941695	-1.812367
H	-4.003620	-1.208186	-3.986124
H	-5.135195	0.010769	-3.187707

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	1.336814
O1	C12	1.428588
O2	C10	1.210584
O3	C18	1.216918
C4	C6	1.524375
C4	C7	1.509310
C4	C5	1.488289
C4	C8	1.508674
C5	C6	1.518627
C5	H23	1.087352
C5	C9	1.485923
C6	H24	1.083824
C6	C10	1.469747
C7	H27	1.089768
C7	H26	1.091797
C7	H25	1.091243
C8	H29	1.091984
C8	H28	1.091610
C8	H30	1.087549
C9	C11	1.335802
C9	H31	1.086356
C11	C14	1.497827
C11	C13	1.497522
C12	H32	1.092019
C12	C15	1.525467
C12	C16	1.507986
C13	H33	1.092884
C13	H35	1.088806
C13	H34	1.093549
C14	H37	1.093052
C14	H36	1.089757
C14	H38	1.092890
C15	H40	1.090443
C15	H39	1.091324
C15	C18	1.510383
C16	C19	1.481886
C16	C17	1.342827
C17	C18	1.464367
C17	C20	1.494642
C19	H43	1.091139
C19	H42	1.093455
C19	H41	1.088332
C20	H45	1.092468
C20	C21	1.501445
C20	H44	1.092176
C21	H46	1.086449
C21	C22	1.326990
C22	H47	1.082618
C22	H48	1.083917

Solvation input


CPCM Dielectric	-0.03933702Eh
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	-965.41512941	Eh
Nuclear Repulsion	1842.45616804	Eh
Electronic Energy	-2807.87129746	Eh
One Electron Energy	-4971.83158277	Eh
Two Electron Energy	2163.96028532	Eh
Potential Energy	-1926.41677854	Eh
Kinetic Energy	961.00164913	Eh
Virial Ratio	2.00459258
Dispersion correction	-0.024203903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.75747	-16.13987	1.61760
y	-7.73780	6.51213	-1.22567
z	0.40600	2.07133	2.47733
μ [Debye]			8.14014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41512941	Eh
Final Single Point Energy	-965.43933331
CPCM Dielectric	-0.03933702	Eh
Nuclear Repulsion	1842.45616804	Eh
Dispersion correction	-0.024203903	Eh

Report data

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