Bioallethrin_S_CONF135_gas

Title:	Bioallethrin_S_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454105
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_CONF135_gas
O	-0.467901	-0.105101	-0.959156
O	0.557305	1.889371	-0.989404
O	-5.032055	-0.926050	-0.905998
C	3.012353	0.213694	-1.972097
C	3.126876	0.476454	-0.504812
C	1.844295	-0.124432	-1.065014
C	2.947469	1.396407	-2.907909
C	3.722612	-0.971558	-2.583733
C	3.983608	-0.309402	0.399970
C	0.611389	0.686747	-1.009067
C	4.461698	0.081563	1.584251
C	-1.759366	0.496521	-0.858113
C	5.347519	-0.822657	2.388576
C	4.182474	1.404775	2.231022
C	-2.788017	-0.324005	-1.623800
C	-2.245532	0.489978	0.571588
C	-3.474872	-0.032357	0.675817
C	-3.938056	-0.496129	-0.647268
C	-1.400671	1.053246	1.656627
C	-4.325409	-0.206739	1.891586
C	-4.094250	-1.555113	2.511101
C	-4.978872	-2.541396	2.517095
H	3.015303	1.523791	-0.247560
H	1.690620	-1.183245	-0.890634
H	3.957604	1.667362	-3.219766
H	2.380661	1.151079	-3.808053
H	2.492504	2.272608	-2.454446
H	4.771787	-0.736572	-2.770458
H	3.688609	-1.862853	-1.958508
H	3.264983	-1.231774	-3.539339
H	4.251170	-1.306008	0.063139
H	-1.709432	1.524999	-1.225202
H	5.526808	-1.774556	1.890228
H	6.317647	-0.355388	2.575460
H	4.910704	-1.033058	3.368095
H	5.112252	1.944947	2.425003
H	3.536762	2.055303	1.645842
H	3.703303	1.257829	3.202190
H	-2.388320	-1.309173	-1.874343
H	-3.120309	0.139397	-2.552518
H	-0.512076	0.437460	1.812851
H	-1.933713	1.106189	2.604183
H	-1.047314	2.052886	1.399966
H	-4.109583	0.578865	2.620563
H	-5.375231	-0.105027	1.610207
H	-3.114689	-1.712165	2.952949
H	-4.753189	-3.500169	2.963612
H	-5.956310	-2.430759	2.065172

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	1.339545
O1	C12	1.428300
O2	C10	1.204000
O3	C18	1.203581
C4	C5	1.495020
C4	C7	1.509558
C4	C6	1.517066
C4	C8	1.511089
C5	H23	1.084224
C5	C6	1.523123
C5	C9	1.473156
C6	H24	1.084025
C6	C10	1.476888
C7	H25	1.091350
C7	H27	1.086439
C7	H26	1.091658
C8	H29	1.089252
C8	H28	1.091262
C8	H30	1.091018
C9	C11	1.335644
C9	H31	1.085481
C11	C14	1.499056
C11	C13	1.499744
C12	C16	1.510114
C12	H32	1.093167
C12	C15	1.522387
C13	H34	1.092893
C13	H33	1.089315
C13	H35	1.092947
C14	H38	1.092870
C14	H36	1.092658
C14	H37	1.087459
C15	H39	1.092285
C15	C18	1.518496
C15	H40	1.089806
C16	C17	1.339767
C16	C19	1.486059
C17	C20	1.493960
C17	C18	1.476543
C19	H43	1.090879
C19	H41	1.092337
C19	H42	1.088485
C20	C21	1.501781
C20	H45	1.091625
C20	H44	1.093235
C21	H46	1.086018
C21	C22	1.324895
C22	H47	1.081460
C22	H48	1.082525

Total SCF energy

	Value	Units
Total Energy	-965.40640160	Eh
Nuclear Repulsion	1783.13909660	Eh
Electronic Energy	-2748.54549820	Eh
One Electron Energy	-4852.27993185	Eh
Two Electron Energy	2103.73443366	Eh
Potential Energy	-1926.44972638	Eh
Kinetic Energy	961.04332478	Eh
Virial Ratio	2.00453994
Dispersion correction	-0.021876222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.28215	-21.78891	1.49325
y	-0.75375	0.78673	0.03299
z	7.90629	-7.39095	0.51534
μ [Debye]			4.01607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4064016	Eh
Final Single Point Energy	-965.42827782
Nuclear Repulsion	1783.1390966	Eh
Dispersion correction	-0.021876222	Eh

Report data

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