Bioallethrin_CONF51_gas

Title:	Bioallethrin_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453909
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_CONF51_gas
O	-0.209029	0.350217	1.534733
O	-0.077126	-0.162303	-0.640410
O	-3.808566	2.476314	-0.750881
C	2.419430	-1.791799	0.420695
C	2.832688	-0.590616	-0.358088
C	1.832580	-0.432110	0.770230
C	3.367365	-2.365105	1.447116
C	1.567597	-2.840048	-0.252587
C	4.186876	0.009570	-0.254774
C	0.435723	-0.081443	0.446513
C	4.473890	1.284846	-0.520600
C	-1.569664	0.762350	1.428744
C	3.441125	2.291077	-0.927429
C	5.875928	1.806291	-0.435145
C	-1.838460	2.010399	0.592175
C	-2.517735	-0.279251	0.887076
C	-3.435610	0.263785	0.077259
C	-3.137710	1.692786	-0.129880
C	-2.425584	-1.696174	1.320853
C	-4.603877	-0.397396	-0.569372
C	-4.283204	-1.163108	-1.821615
C	-3.081953	-1.331683	-2.356427
H	2.372834	-0.521895	-1.340684
H	2.203290	0.001368	1.691959
H	3.942593	-1.596531	1.962953
H	2.817272	-2.927899	2.202923
H	4.075127	-3.050821	0.976732
H	0.938577	-3.359441	0.473996
H	0.922806	-2.428368	-1.025520
H	2.208736	-3.588202	-0.722294
H	4.999771	-0.654335	0.024284
H	-1.835372	0.949515	2.473360
H	3.439781	3.142506	-0.241791
H	2.432951	1.882226	-0.956001
H	3.664772	2.693585	-1.918895
H	6.585219	1.031385	-0.146988
H	5.949050	2.617878	0.293054
H	6.200536	2.219039	-1.393482
H	-1.060950	2.184517	-0.152912
H	-1.930532	2.919653	1.186068
H	-3.331591	-2.250101	1.082065
H	-1.600015	-2.199118	0.812306
H	-2.239549	-1.776488	2.393222
H	-5.349586	0.366228	-0.809707
H	-5.095674	-1.072936	0.139032
H	-5.145503	-1.603073	-2.313480
H	-2.960956	-1.899274	-3.269171
H	-2.184536	-0.912718	-1.920898

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	1.336510
O1	C12	1.425628
O2	C10	1.204556
O3	C18	1.203996
C4	C6	1.521618
C4	C7	1.510232
C4	C5	1.490009
C4	C8	1.509223
C5	C6	1.516061
C5	H23	1.087053
C5	C9	1.484831
C6	H24	1.083934
C6	C10	1.476133
C7	H25	1.089808
C7	H27	1.091968
C7	H26	1.091139
C8	H29	1.087502
C8	H30	1.091521
C8	H28	1.092409
C9	C11	1.333930
C9	H31	1.086021
C11	C14	1.498305
C11	C13	1.498204
C12	H32	1.094008
C12	C15	1.526344
C12	C16	1.509031
C13	H35	1.093177
C13	H34	1.088297
C13	H33	1.093175
C14	H37	1.092838
C14	H36	1.089315
C14	H38	1.092768
C15	H40	1.089922
C15	H39	1.090868
C15	C18	1.519964
C16	C19	1.484697
C16	C17	1.339099
C17	C18	1.474346
C17	C20	1.490013
C19	H43	1.091345
C19	H42	1.092308
C19	H41	1.088441
C20	H45	1.095470
C20	C21	1.502418
C20	H44	1.094059
C21	C22	1.325687
C21	H46	1.085845
C22	H48	1.081931
C22	H47	1.081620

Total SCF energy

	Value	Units
Total Energy	-965.40289455	Eh
Nuclear Repulsion	1852.69493575	Eh
Electronic Energy	-2818.09783030	Eh
One Electron Energy	-4991.65201423	Eh
Two Electron Energy	2173.55418394	Eh
Potential Energy	-1926.44502201	Eh
Kinetic Energy	961.04212745	Eh
Virial Ratio	2.00453754
Dispersion correction	-0.025002962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.94875	-17.82763	1.12112
y	-9.06558	8.13359	-0.93199
z	-0.38324	1.61862	1.23538
μ [Debye]			4.85722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40289455	Eh
Final Single Point Energy	-965.42789751
Nuclear Repulsion	1852.69493575	Eh
Dispersion correction	-0.025002962	Eh

Report data

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