Bioallethrin_CONF340_gas

Title:	Bioallethrin_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453899
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_CONF340_gas
O	-0.113093	0.265322	0.594748
O	0.036949	-0.776326	2.572882
O	-3.683401	2.299022	-1.455485
C	2.497739	-1.264233	-0.024433
C	2.740383	0.197894	0.212126
C	1.980926	-0.601243	1.240845
C	3.647219	-2.224041	0.167252
C	1.559478	-1.684019	-1.130014
C	4.081975	0.734639	0.552976
C	0.548667	-0.394476	1.554160
C	4.942039	1.252688	-0.324742
C	-1.503313	0.540122	0.772230
C	4.666384	1.336624	-1.795317
C	6.264906	1.805846	0.110989
C	-1.860715	1.854413	0.089962
C	-2.359701	-0.499532	0.088336
C	-3.230777	0.054005	-0.766485
C	-3.035529	1.515602	-0.811135
C	-2.227238	-1.940837	0.423628
C	-4.289260	-0.620153	-1.570383
C	-5.534433	-0.970579	-0.805790
C	-5.746570	-0.795039	0.490596
H	2.122900	0.855242	-0.391792
H	2.531248	-0.871903	2.135946
H	4.252634	-2.279381	-0.739414
H	4.309115	-1.927079	0.979418
H	3.278674	-3.227774	0.385682
H	2.124271	-1.827195	-2.053267
H	1.079695	-2.636909	-0.895615
H	0.780473	-0.953839	-1.333415
H	4.368005	0.710297	1.600579
H	-1.731205	0.559760	1.841320
H	5.472080	0.867522	-2.364940
H	4.621576	2.378093	-2.124463
H	3.734702	0.853538	-2.083295
H	6.410911	1.720201	1.186986
H	6.355886	2.861677	-0.156082
H	7.090176	1.287816	-0.383696
H	-1.032058	2.224441	-0.516861
H	-2.124666	2.647417	0.789927
H	-2.282247	-2.094000	1.502196
H	-3.003303	-2.539767	-0.048174
H	-1.257288	-2.329584	0.104926
H	-3.893521	-1.530782	-2.031787
H	-4.568685	0.031927	-2.402687
H	-6.323555	-1.409106	-1.408621
H	-6.685572	-1.081130	0.943524
H	-5.005858	-0.357981	1.147562

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	1.339302
O1	C12	1.428190
O2	C10	1.202273
O3	C18	1.203608
C4	C7	1.509728
C4	C8	1.509590
C4	C5	1.500884
C4	C6	1.519072
C5	C6	1.507865
C5	C9	1.484636
C5	H23	1.085407
C6	H24	1.085042
C6	C10	1.480637
C7	H26	1.088993
C7	H27	1.091337
C7	H25	1.091619
C8	H30	1.086915
C8	H28	1.091736
C8	H29	1.092307
C9	H31	1.086222
C9	C11	1.333594
C11	C14	1.498607
C11	C13	1.498540
C12	C15	1.523347
C12	H32	1.093286
C12	C16	1.510626
C13	H34	1.093162
C13	H33	1.092553
C13	H35	1.088271
C14	H38	1.092767
C14	H37	1.092878
C14	H36	1.089230
C15	H40	1.090173
C15	H39	1.091708
C15	C18	1.518867
C16	C19	1.485708
C16	C17	1.340110
C17	C18	1.475256
C17	C20	1.490345
C19	H43	1.092473
C19	H41	1.090777
C19	H42	1.087930
C20	H44	1.094874
C20	C21	1.502617
C20	H45	1.093625
C21	H46	1.085553
C21	C22	1.325305
C22	H47	1.081072
C22	H48	1.082256

Total SCF energy

	Value	Units
Total Energy	-965.40249456	Eh
Nuclear Repulsion	1816.19466012	Eh
Electronic Energy	-2781.59715468	Eh
One Electron Energy	-4918.19980929	Eh
Two Electron Energy	2136.60265462	Eh
Potential Energy	-1926.44357350	Eh
Kinetic Energy	961.04107895	Eh
Virial Ratio	2.00453822
Dispersion correction	-0.024398487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.42453	-18.26065	1.16388
y	-7.54541	6.75771	-0.78769
z	-6.11897	5.74407	-0.37490
μ [Debye]			3.69710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40249456	Eh
Final Single Point Energy	-965.42689304
Nuclear Repulsion	1816.19466012	Eh
Dispersion correction	-0.024398487	Eh

Report data

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