Bioallethrin_S_CONF207_gas

Title:	Bioallethrin_S_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454123
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_CONF207_gas
O	-0.576650	0.195871	-0.299712
O	0.565162	-0.611402	-2.041542
O	-4.681800	-1.844111	-0.574861
C	2.752701	-1.216954	0.112358
C	3.080519	0.074682	-0.567445
C	1.699598	-0.123948	0.010218
C	2.645300	-2.474053	-0.715407
C	3.296529	-1.463095	1.498794
C	3.976318	1.098230	0.031332
C	0.543500	-0.223056	-0.903572
C	5.307078	1.022324	0.060655
C	-1.775774	0.184383	-1.075050
C	6.138657	2.114173	0.661424
C	6.073923	-0.135320	-0.501109
C	-2.421537	-1.192581	-1.184740
C	-2.780629	1.033129	-0.341157
C	-3.916765	0.370155	-0.093374
C	-3.812597	-1.012290	-0.602976
C	-2.456211	2.439229	0.009482
C	-5.136235	0.863825	0.605144
C	-5.015713	0.927990	2.101921
C	-3.938066	0.654432	2.823823
H	3.106885	0.012982	-1.652972
H	1.489394	0.391346	0.941408
H	3.621075	-2.961921	-0.763072
H	1.949539	-3.182939	-0.262698
H	2.316201	-2.285420	-1.733617
H	4.306362	-1.874495	1.443761
H	3.349976	-0.553839	2.095697
H	2.673834	-2.183016	2.032451
H	3.499708	1.978508	0.453306
H	-1.568372	0.608919	-2.062635
H	6.754211	1.732732	1.479910
H	6.827060	2.535191	-0.075493
H	5.527767	2.927314	1.051563
H	6.740668	0.195268	-1.301574
H	6.710514	-0.587211	0.263610
H	5.429775	-0.914060	-0.904990
H	-1.880390	-1.941437	-0.603278
H	-2.470851	-1.562008	-2.208672
H	-1.650834	2.474973	0.745062
H	-3.311456	2.965148	0.428577
H	-2.105774	2.987358	-0.867785
H	-5.411801	1.856784	0.233939
H	-5.977307	0.212463	0.351140
H	-5.923297	1.232131	2.614044
H	-3.959055	0.729688	3.902180
H	-3.003502	0.339439	2.377319

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	1.427998
O1	C10	1.339732
O2	C10	1.202604
O3	C18	1.203424
C4	C8	1.509483
C4	C7	1.508982
C4	C5	1.495968
C4	C6	1.521223
C5	C9	1.486149
C5	H23	1.087599
C5	C6	1.509997
C6	H24	1.084817
C6	C10	1.476955
C7	H25	1.091982
C7	H27	1.086573
C7	H26	1.091581
C8	H29	1.088989
C8	H30	1.091249
C8	H28	1.091806
C9	H31	1.086328
C9	C11	1.333246
C11	C14	1.497922
C11	C13	1.498193
C12	H32	1.094792
C12	C15	1.524819
C12	C16	1.506221
C13	H35	1.089309
C13	H33	1.092851
C13	H34	1.092795
C14	H36	1.092969
C14	H38	1.088339
C14	H37	1.092817
C15	C18	1.518553
C15	H40	1.089654
C15	H39	1.091661
C16	C19	1.485029
C16	C17	1.338557
C17	C18	1.477058
C17	C20	1.489545
C19	H43	1.092176
C19	H42	1.087968
C19	H41	1.091324
C20	C21	1.502992
C20	H44	1.095307
C20	H45	1.093706
C21	H46	1.085578
C21	C22	1.325632
C22	H47	1.081184
C22	H48	1.082588

Total SCF energy

	Value	Units
Total Energy	-965.40596540	Eh
Nuclear Repulsion	1788.38480616	Eh
Electronic Energy	-2753.79077157	Eh
One Electron Energy	-4862.84342950	Eh
Two Electron Energy	2109.05265793	Eh
Potential Energy	-1926.45960771	Eh
Kinetic Energy	961.05364230	Eh
Virial Ratio	2.00452870
Dispersion correction	-0.023263491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.02907	-23.83215	1.19693
y	4.43155	-3.18386	1.24769
z	8.68762	-8.10393	0.58369
μ [Debye]			4.63838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4059654	Eh
Final Single Point Energy	-965.42922889
Nuclear Repulsion	1788.38480616	Eh
Dispersion correction	-0.023263491	Eh

Report data

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