Bioallethrin_S_CONF132_water

Title:	Bioallethrin_S_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454239
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_CONF132_water
O	-0.424322	-0.039427	-0.933904
O	0.574180	1.964237	-1.076193
O	-4.981579	-0.914411	-1.004986
C	2.998257	0.161571	-2.032280
C	3.195913	0.630899	-0.634410
C	1.884478	-0.037163	-1.012390
C	2.859967	1.186641	-3.129820
C	3.669556	-1.111496	-2.487434
C	4.123654	-0.023092	0.321986
C	0.647292	0.757316	-1.017747
C	4.025095	0.069145	1.650896
C	-1.728898	0.536480	-0.836660
C	5.035087	-0.567468	2.555276
C	2.922041	0.808145	2.344458
C	-2.735864	-0.259726	-1.652290
C	-2.231471	0.457388	0.581812
C	-3.470112	-0.058186	0.640134
C	-3.890432	-0.470784	-0.702301
C	-1.399563	0.937359	1.710453
C	-4.331235	-0.238545	1.842702
C	-4.045959	-1.477434	2.641199
C	-3.072544	-2.353499	2.424494
H	3.102588	1.707257	-0.513750
H	1.754828	-1.061435	-0.682657
H	2.464490	2.137219	-2.779530
H	3.840859	1.385148	-3.565486
H	2.213640	0.822709	-3.930360
H	3.706705	-1.868698	-1.704529
H	3.133047	-1.541030	-3.335164
H	4.693280	-0.914280	-2.810899
H	4.954041	-0.583446	-0.098110
H	-1.700782	1.579773	-1.157266
H	4.561635	-1.285057	3.229885
H	5.813689	-1.088334	1.998457
H	5.516813	0.180419	3.190390
H	2.413836	0.155656	3.058883
H	3.323397	1.643244	2.924860
H	2.171426	1.206637	1.663176
H	-2.330599	-1.235329	-1.932302
H	-3.053396	0.241042	-2.566527
H	-1.952075	0.954441	2.647910
H	-1.012780	1.938989	1.514516
H	-0.532335	0.286110	1.848249
H	-4.239739	0.626846	2.505775
H	-5.382228	-0.255140	1.540159
H	-4.718282	-1.636091	3.478696
H	-2.948469	-3.212341	3.071426
H	-2.364827	-2.254251	1.610134

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	1.337978
O1	C12	1.429351
O2	C10	1.210545
O3	C18	1.216152
C4	C5	1.487742
C4	C7	1.508140
C4	C8	1.509472
C4	C6	1.523212
C5	H23	1.087113
C5	C6	1.519552
C5	C9	1.484285
C6	H24	1.083820
C6	C10	1.470325
C7	H26	1.091494
C7	H25	1.087522
C7	H27	1.091352
C8	H30	1.091574
C8	H28	1.089805
C8	H29	1.091324
C9	H31	1.086287
C9	C11	1.335748
C11	C13	1.497753
C11	C14	1.497958
C12	C16	1.506950
C12	H32	1.091805
C12	C15	1.520913
C13	H33	1.092789
C13	H34	1.089757
C13	H35	1.093053
C14	H36	1.092894
C14	H38	1.089203
C14	H37	1.093318
C15	H39	1.092908
C15	C18	1.509984
C15	H40	1.089690
C16	C19	1.481983
C16	C17	1.342926
C17	C18	1.465960
C17	C20	1.490044
C19	H42	1.091446
C19	H43	1.093251
C19	H41	1.088295
C20	C21	1.501275
C20	H45	1.093798
C20	H44	1.094047
C21	C22	1.327399
C21	H46	1.085630
C22	H48	1.083465
C22	H47	1.082370

Solvation input


CPCM Dielectric	-0.03498880Eh
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	-965.41736394	Eh
Nuclear Repulsion	1816.88740004	Eh
Electronic Energy	-2782.30476397	Eh
One Electron Energy	-4919.74936664	Eh
Two Electron Energy	2137.44460267	Eh
Potential Energy	-1926.41311001	Eh
Kinetic Energy	960.99574608	Eh
Virial Ratio	2.00460108
Dispersion correction	-0.023718872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.92294	-19.92901	1.99393
y	-2.04322	2.07686	0.03364
z	8.62666	-7.55935	1.06731
μ [Debye]			5.74922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41736394	Eh
Final Single Point Energy	-965.44108281
CPCM Dielectric	-0.0349888	Eh
Nuclear Repulsion	1816.88740004	Eh
Dispersion correction	-0.023718872	Eh

Report data

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