Bioallethrin_S_CONF57_gas

Title:	Bioallethrin_S_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454144
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_CONF57_gas
O	-0.502303	-0.124210	-1.010783
O	0.513710	1.870915	-0.887356
O	-5.057929	-0.957414	-1.233077
C	2.985423	0.242187	-1.920242
C	3.086090	0.468679	-0.445354
C	1.814607	-0.129448	-1.028385
C	2.912621	1.447368	-2.826259
C	3.715848	-0.917955	-2.555718
C	3.945377	-0.333404	0.442274
C	0.574810	0.671578	-0.971450
C	4.466619	0.051587	1.610201
C	-1.798147	0.471968	-0.943678
C	5.346529	-0.873699	2.397015
C	4.249205	1.388713	2.251582
C	-2.786346	-0.303932	-1.803720
C	-2.360379	0.394580	0.455318
C	-3.600097	-0.114044	0.464483
C	-3.985655	-0.522414	-0.898665
C	-1.574983	0.884825	1.616078
C	-4.511510	-0.310783	1.634270
C	-4.184392	-1.573747	2.373892
C	-3.821876	-1.630219	3.647766
H	2.963463	1.507739	-0.161524
H	1.667149	-1.193823	-0.884252
H	3.922056	1.747504	-3.112955
H	2.367181	1.213225	-3.742685
H	2.431452	2.302506	-2.359211
H	4.764413	-0.665535	-2.722765
H	3.685710	-1.826289	-1.955354
H	3.273175	-1.157104	-3.523888
H	4.175012	-1.339806	0.106385
H	-1.731049	1.518326	-1.252887
H	4.925517	-1.071269	3.386139
H	5.490296	-1.830799	1.897011
H	6.332259	-0.431365	2.562039
H	5.199485	1.909277	2.391109
H	3.591247	2.046739	1.689648
H	3.815849	1.266537	3.247072
H	-2.374632	-1.275185	-2.087012
H	-3.070842	0.209401	-2.722205
H	-0.716099	0.234610	1.796722
H	-2.165428	0.901945	2.529459
H	-1.180716	1.884518	1.429178
H	-4.458004	0.543115	2.313362
H	-5.539700	-0.360641	1.265238
H	-4.251419	-2.490256	1.796035
H	-3.592439	-2.569914	4.130988
H	-3.744154	-0.739211	4.259521

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	1.339775
O1	C12	1.427986
O2	C10	1.203833
O3	C18	1.204503
C4	C5	1.495569
C4	C7	1.509513
C4	C6	1.518002
C4	C8	1.511053
C5	H23	1.084086
C5	C6	1.521299
C5	C9	1.472954
C6	H24	1.084164
C6	C10	1.477153
C7	H25	1.091437
C7	H27	1.086701
C7	H26	1.091863
C8	H29	1.089227
C8	H28	1.091379
C8	H30	1.091103
C9	C11	1.335651
C9	H31	1.085541
C11	C14	1.498848
C11	C13	1.499824
C12	C16	1.509730
C12	H32	1.093150
C12	C15	1.522574
C13	H35	1.092957
C13	H34	1.089364
C13	H33	1.093001
C14	H38	1.092577
C14	H36	1.092468
C14	H37	1.087050
C15	H39	1.092289
C15	C18	1.518289
C15	H40	1.089983
C16	C17	1.340031
C16	C19	1.484773
C17	C20	1.495922
C17	C18	1.474311
C19	H43	1.090763
C19	H41	1.092288
C19	H42	1.087742
C20	C21	1.499708
C20	H45	1.093547
C20	H44	1.092324
C21	C22	1.325655
C21	H46	1.085541
C22	H48	1.083596
C22	H47	1.081282

Total SCF energy

	Value	Units
Total Energy	-965.40701015	Eh
Nuclear Repulsion	1783.30942376	Eh
Electronic Energy	-2748.71643390	Eh
One Electron Energy	-4852.55875680	Eh
Two Electron Energy	2103.84232289	Eh
Potential Energy	-1926.45025838	Eh
Kinetic Energy	961.04324824	Eh
Virial Ratio	2.00454065
Dispersion correction	-0.021880480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.19370	-22.71625	1.47746
y	-0.05448	0.08173	0.02725
z	9.40837	-8.88712	0.52125
μ [Debye]			3.98287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40701015	Eh
Final Single Point Energy	-965.42889063
Nuclear Repulsion	1783.30942376	Eh
Dispersion correction	-0.021880480	Eh

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