Bioallethrin_S_CONF277_water

Title:	Bioallethrin_S_CONF277_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454274
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_S_CONF277_water
O	-0.155331	-0.380067	-1.572592
O	-0.060511	0.338890	0.543289
O	-3.599823	-2.206274	1.083842
C	2.520469	1.791230	-0.564555
C	2.889271	0.621119	0.278005
C	1.885725	0.434249	-0.847289
C	1.703738	2.905123	0.041942
C	3.486052	2.270866	-1.620857
C	4.219724	-0.035535	0.208084
C	0.481814	0.144885	-0.521410
C	4.453404	-1.307465	0.543005
C	-1.523690	-0.770638	-1.444297
C	5.832325	-1.889904	0.494482
C	3.380407	-2.245217	1.004206
C	-1.789573	-1.948111	-0.512217
C	-2.449620	0.324471	-0.976104
C	-3.317288	-0.127100	-0.055583
C	-2.992674	-1.512900	0.289157
C	-2.380160	1.674390	-1.583135
C	-4.425941	0.604215	0.630442
C	-3.983662	1.080264	1.983881
C	-4.475673	0.643855	3.136554
H	2.428422	0.617479	1.262678
H	2.250771	-0.056211	-1.742186
H	1.060913	3.373280	-0.706335
H	1.078148	2.576448	0.868652
H	2.371702	3.677284	0.428398
H	4.222942	2.950298	-1.188218
H	4.025459	1.453074	-2.098158
H	2.954374	2.816058	-2.402507
H	5.057949	0.579106	-0.107480
H	-1.797392	-1.029353	-2.469291
H	5.877295	-2.728498	-0.204974
H	6.579262	-1.156460	0.191782
H	6.123702	-2.287695	1.469912
H	2.374459	-1.850847	0.864458
H	3.445962	-3.198739	0.474700
H	3.502069	-2.475654	2.066657
H	-0.955830	-2.163599	0.158369
H	-2.005435	-2.868949	-1.055188
H	-1.487209	2.207984	-1.247721
H	-3.242839	2.285139	-1.324783
H	-2.315180	1.606157	-2.670401
H	-4.738575	1.458840	0.026002
H	-5.295004	-0.049975	0.731660
H	-3.191493	1.823541	1.986133
H	-4.115380	1.023232	4.084159
H	-5.263524	-0.099544	3.176337

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	1.428780
O1	C10	1.336605
O2	C10	1.210512
O3	C18	1.216931
C4	C6	1.524544
C4	C8	1.509362
C4	C5	1.488315
C4	C7	1.508524
C5	C6	1.519313
C5	H23	1.087187
C5	C9	1.485324
C6	H24	1.083813
C6	C10	1.469998
C7	H25	1.091931
C7	H27	1.091676
C7	H26	1.087584
C8	H28	1.091701
C8	H29	1.089752
C8	H30	1.091280
C9	C11	1.335883
C9	H31	1.086271
C11	C13	1.497669
C11	C14	1.497801
C12	C16	1.508580
C12	C15	1.525093
C12	H32	1.091998
C13	H35	1.092978
C13	H34	1.089717
C13	H33	1.092932
C14	H38	1.093940
C14	H36	1.089490
C14	H37	1.092647
C15	H40	1.090576
C15	C18	1.509656
C15	H39	1.091443
C16	C19	1.481753
C16	C17	1.343176
C17	C18	1.464466
C17	C20	1.494846
C19	H41	1.092971
C19	H43	1.091341
C19	H42	1.088106
C20	C21	1.501343
C20	H44	1.092461
C20	H45	1.092465
C21	H46	1.086277
C21	C22	1.327096
C22	H47	1.082448
C22	H48	1.083944

Solvation input


CPCM Dielectric	-0.03964705Eh
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	-965.41516201	Eh
Nuclear Repulsion	1838.81343915	Eh
Electronic Energy	-2804.22860117	Eh
One Electron Energy	-4964.57636335	Eh
Two Electron Energy	2160.34776218	Eh
Potential Energy	-1926.41344312	Eh
Kinetic Energy	960.99828111	Eh
Virial Ratio	2.00459614
Dispersion correction	-0.024022875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.69646	-16.12007	1.57639
y	7.55982	-6.31692	1.24289
z	-0.04915	-2.39650	-2.44565
μ [Debye]			8.04229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41516201	Eh
Final Single Point Energy	-965.43918489
CPCM Dielectric	-0.03964705	Eh
Nuclear Repulsion	1838.81343915	Eh
Dispersion correction	-0.024022875	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License