Bioallethrin_CONF244_water

Title:	Bioallethrin_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454053
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_CONF244_water
O	-0.310241	0.106201	1.541228
O	0.139932	0.102206	-0.650772
O	-3.862757	2.121052	-0.859162
C	2.673471	-1.454734	0.505233
C	3.048061	-0.109892	-0.041421
C	1.901064	-0.218615	0.941927
C	3.526374	-2.101669	1.568875
C	2.045680	-2.455134	-0.433022
C	4.276239	0.604312	0.358874
C	0.516133	0.014105	0.495413
C	5.101230	1.281987	-0.446598
C	-1.709463	0.299855	1.326696
C	4.925285	1.433094	-1.926840
C	6.308564	1.978917	0.105910
C	-2.117205	1.656792	0.762836
C	-2.353638	-0.718086	0.418073
C	-3.210358	-0.137237	-0.437941
C	-3.165344	1.316931	-0.269182
C	-2.089172	-2.163883	0.606212
C	-4.150826	-0.779922	-1.406332
C	-5.528122	-0.873874	-0.816854
C	-6.583512	-0.193428	-1.246759
H	2.730223	0.045086	-1.066770
H	2.102228	0.097580	1.959667
H	4.377699	-2.614321	1.116920
H	3.913505	-1.389060	2.295427
H	2.946951	-2.846566	2.117166
H	1.349273	-3.108196	0.097093
H	1.512547	-1.992272	-1.260824
H	2.824040	-3.087914	-0.863350
H	4.518593	0.578707	1.417376
H	-2.126446	0.168488	2.327513
H	4.128509	0.820527	-2.343493
H	5.848954	1.172532	-2.448831
H	4.712064	2.474216	-2.183883
H	6.285329	3.046458	-0.128406
H	7.225610	1.586818	-0.341311
H	6.388439	1.873308	1.187588
H	-1.291352	2.188038	0.286120
H	-2.526340	2.321071	1.524447
H	-2.717547	-2.784464	-0.028628
H	-1.047530	-2.411943	0.388628
H	-2.265174	-2.447916	1.645960
H	-3.792655	-1.778413	-1.665488
H	-4.179139	-0.201559	-2.332549
H	-5.629873	-1.540295	0.034870
H	-7.551024	-0.294799	-0.771963
H	-6.521451	0.488350	-2.086996

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	1.336078
O1	C12	1.428758
O2	C10	1.209557
O3	C18	1.216993
C4	C7	1.509073
C4	C6	1.521612
C4	C8	1.508391
C4	C5	1.499249
C5	H23	1.084610
C5	C6	1.514726
C5	C9	1.476057
C6	H24	1.084546
C6	C10	1.473624
C7	H26	1.088834
C7	H25	1.091710
C7	H27	1.091433
C8	H28	1.092014
C8	H29	1.087993
C8	H30	1.091530
C9	H31	1.086194
C9	C11	1.337400
C11	C13	1.498301
C11	C14	1.499544
C12	C15	1.524949
C12	H32	1.092139
C12	C16	1.508894
C13	H34	1.092489
C13	H35	1.093375
C13	H33	1.087975
C14	H37	1.093033
C14	H36	1.093201
C14	H38	1.089753
C15	H40	1.090279
C15	C18	1.509689
C15	H39	1.091565
C16	C17	1.343173
C16	C19	1.481778
C17	C18	1.464620
C17	C20	1.495094
C19	H41	1.087657
C19	H43	1.092121
C19	H42	1.092655
C20	H45	1.092329
C20	H44	1.091986
C20	C21	1.501085
C21	C22	1.327280
C21	H46	1.086234
C22	H47	1.082491
C22	H48	1.083822

Solvation input


CPCM Dielectric	-0.04075096Eh
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	-965.41641838	Eh
Nuclear Repulsion	1802.85654519	Eh
Electronic Energy	-2768.27296357	Eh
One Electron Energy	-4892.43810944	Eh
Two Electron Energy	2124.16514587	Eh
Potential Energy	-1926.41024601	Eh
Kinetic Energy	960.99382764	Eh
Virial Ratio	2.00460210
Dispersion correction	-0.023025319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.01619	-18.25236	1.76383
y	-8.68963	6.72383	-1.96580
z	-1.06589	2.94988	1.88399
μ [Debye]			8.24612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41641838	Eh
Final Single Point Energy	-965.4394437
CPCM Dielectric	-0.04075096	Eh
Nuclear Repulsion	1802.85654519	Eh
Dispersion correction	-0.023025319	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License