Bioallethrin_S_CONF109_gas

Title:	Bioallethrin_S_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454101
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_CONF109_gas
O	-0.634932	-0.239921	-0.786955
O	0.399757	1.728694	-1.073493
O	-5.044046	-1.425575	-1.120105
C	2.912988	-0.121362	-1.416908
C	2.897141	0.470964	-0.041722
C	1.666282	-0.234136	-0.553481
C	2.944077	0.801162	-2.610162
C	3.670718	-1.407854	-1.636903
C	3.662083	-0.117242	1.087593
C	0.445256	0.549894	-0.836047
C	4.934355	0.166187	1.368566
C	-1.922124	0.323720	-1.052516
C	5.631675	-0.443687	2.545971
C	5.761194	1.110715	0.551062
C	-2.804576	-0.712960	-1.736053
C	-2.633556	0.649473	0.238972
C	-3.822289	0.037631	0.325046
C	-4.048604	-0.797103	-0.869740
C	-2.022831	1.563632	1.237535
C	-4.816184	0.109082	1.431946
C	-4.477337	-0.731829	2.630488
C	-3.379012	-1.452410	2.808223
H	2.798903	1.553488	-0.025058
H	1.476369	-1.226692	-0.158870
H	3.980895	1.006494	-2.884275
H	2.464187	0.339242	-3.475204
H	2.454117	1.753221	-2.423377
H	3.287349	-1.934010	-2.512768
H	4.728810	-1.200689	-1.808539
H	3.608528	-2.082779	-0.784366
H	3.133416	-0.813527	1.732241
H	-1.805385	1.227274	-1.656345
H	5.967555	0.326294	3.245118
H	4.988283	-1.132511	3.091812
H	6.524524	-0.990784	2.233876
H	5.237675	1.479339	-0.329076
H	6.066689	1.975048	1.146428
H	6.681404	0.627143	0.214495
H	-2.317465	-1.689430	-1.765940
H	-3.064724	-0.451528	-2.762103
H	-2.713419	1.801106	2.044088
H	-1.689739	2.490362	0.768763
H	-1.139908	1.107819	1.691330
H	-4.948435	1.146047	1.758596
H	-5.792296	-0.204900	1.051039
H	-5.231229	-0.728118	3.411559
H	-3.233331	-2.029068	3.711109
H	-2.592732	-1.506024	2.066156

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	1.339038
O1	C12	1.430062
O2	C10	1.203337
O3	C18	1.203563
C4	C6	1.520691
C4	C8	1.509177
C4	C5	1.497410
C4	C7	1.508599
C5	H23	1.087100
C5	C6	1.508004
C5	C9	1.485421
C6	H24	1.084874
C6	C10	1.478327
C7	H25	1.091921
C7	H27	1.086907
C7	H26	1.091770
C8	H30	1.089133
C8	H29	1.091758
C8	H28	1.091307
C9	C11	1.333399
C9	H31	1.086219
C11	C14	1.498035
C11	C13	1.498160
C12	H32	1.092999
C12	C16	1.510030
C12	C15	1.523368
C13	H34	1.089208
C13	H35	1.092656
C13	H33	1.092928
C14	H37	1.093096
C14	H38	1.092660
C14	H36	1.088393
C15	H39	1.091634
C15	C18	1.518283
C15	H40	1.090322
C16	C17	1.339718
C16	C19	1.485194
C17	C20	1.489349
C17	C18	1.474962
C19	H42	1.090654
C19	H41	1.088041
C19	H43	1.092359
C20	H44	1.095211
C20	H45	1.093832
C20	C21	1.502815
C21	C22	1.325573
C21	H46	1.085559
C22	H48	1.082485
C22	H47	1.081185

Total SCF energy

	Value	Units
Total Energy	-965.40590125	Eh
Nuclear Repulsion	1793.94910562	Eh
Electronic Energy	-2759.35500687	Eh
One Electron Energy	-4873.94371907	Eh
Two Electron Energy	2114.58871220	Eh
Potential Energy	-1926.45426972	Eh
Kinetic Energy	961.04836848	Eh
Virial Ratio	2.00453415
Dispersion correction	-0.023332527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.01678	-25.60756	1.40922
y	0.87046	-0.55341	0.31705
z	6.93412	-6.41438	0.51973
μ [Debye]			3.90192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40590125	Eh
Final Single Point Energy	-965.42923377
Nuclear Repulsion	1793.94910562	Eh
Dispersion correction	-0.023332527	Eh

Report data

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