Bioallethrin_CONF62_gas

Title:	Bioallethrin_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453916
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_CONF62_gas
O	-0.387757	0.341947	1.714406
O	-0.148203	0.160113	-0.503295
O	-3.936826	2.505976	-0.570326
C	2.386949	-1.484322	0.362624
C	2.779902	-0.124434	-0.129256
C	1.714612	-0.250123	0.939273
C	3.311014	-2.231218	1.295202
C	1.638375	-2.399619	-0.575503
C	4.073998	0.501803	0.200432
C	0.318875	0.100412	0.603711
C	4.907699	1.106505	-0.648993
C	-1.770158	0.670964	1.596953
C	4.670841	1.252355	-2.121533
C	6.193631	1.707348	-0.163907
C	-2.093965	2.007529	0.933228
C	-2.594525	-0.345768	0.846943
C	-3.483002	0.239181	0.035062
C	-3.280219	1.697909	0.035794
C	-2.415849	-1.801684	1.079025
C	-4.498660	-0.423873	-0.839094
C	-3.854150	-1.006467	-2.061600
C	-3.914503	-2.283111	-2.413669
H	2.373721	0.119691	-1.104443
H	2.007602	-0.002066	1.953564
H	2.760991	-2.996162	1.845894
H	4.099880	-2.729762	0.729452
H	3.792291	-1.585049	2.027750
H	0.999356	-3.089556	-0.019146
H	1.014892	-1.864064	-1.287272
H	2.350355	-3.001288	-1.143327
H	4.368735	0.465890	1.245100
H	-2.097863	0.678385	2.640517
H	4.641558	2.307626	-2.404033
H	3.747555	0.793040	-2.465917
H	5.491184	0.803649	-2.686907
H	7.052934	1.254529	-0.665063
H	6.327895	1.581105	0.909788
H	6.234666	2.777385	-0.382834
H	-1.272720	2.376714	0.318104
H	-2.341245	2.793536	1.647258
H	-1.618071	-2.188460	0.440322
H	-2.142811	-2.018149	2.112339
H	-3.316376	-2.361946	0.833093
H	-5.241271	0.322135	-1.135133
H	-5.032222	-1.205172	-0.291424
H	-3.294598	-0.308269	-2.675717
H	-3.425598	-2.647314	-3.306674
H	-4.459705	-3.013270	-1.827235

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	1.338399
O1	C12	1.425861
O2	C10	1.202991
O3	C18	1.204777
C4	C5	1.498550
C4	C8	1.509375
C4	C6	1.519147
C4	C7	1.510447
C5	H23	1.084237
C5	C6	1.514066
C5	C9	1.474975
C6	H24	1.084510
C6	C10	1.477687
C7	H26	1.091297
C7	H25	1.091296
C7	H27	1.088939
C8	H28	1.092653
C8	H30	1.091488
C8	H29	1.087274
C9	C11	1.335007
C9	H31	1.086044
C11	C14	1.499981
C11	C13	1.498582
C12	C15	1.527019
C12	H32	1.093833
C12	C16	1.508589
C13	H35	1.092679
C13	H33	1.092822
C13	H34	1.087211
C14	H38	1.092974
C14	H37	1.089397
C14	H36	1.092979
C15	H39	1.090467
C15	H40	1.090318
C15	C18	1.519359
C16	C19	1.485085
C16	C17	1.338173
C17	C18	1.472756
C17	C20	1.495109
C19	H42	1.090479
C19	H41	1.092697
C19	H43	1.088726
C20	H45	1.093188
C20	C21	1.499777
C20	H44	1.093452
C21	H46	1.085227
C21	C22	1.325675
C22	H48	1.083643
C22	H47	1.081263

Total SCF energy

	Value	Units
Total Energy	-965.40283153	Eh
Nuclear Repulsion	1823.76654223	Eh
Electronic Energy	-2789.16937376	Eh
One Electron Energy	-4933.76992602	Eh
Two Electron Energy	2144.60055226	Eh
Potential Energy	-1926.45390008	Eh
Kinetic Energy	961.05106855	Eh
Virial Ratio	2.00452813
Dispersion correction	-0.023472177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.46866	-20.25713	1.21154
y	-11.77997	10.67193	-1.10804
z	-3.84351	4.86596	1.02244
μ [Debye]			4.91624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40283153	Eh
Final Single Point Energy	-965.42630371
Nuclear Repulsion	1823.76654223	Eh
Dispersion correction	-0.023472177	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License