Bioallethrin_CONF265_water

Title:	Bioallethrin_CONF265_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454059
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_CONF265_water
O	-0.111543	0.435981	1.522698
O	-0.081776	-0.276781	-0.597480
O	-3.595587	2.245064	-1.085156
C	2.480607	-1.808137	0.436304
C	2.871641	-0.628260	-0.382584
C	1.886119	-0.441102	0.756041
C	3.444624	-2.337991	1.469733
C	1.624904	-2.884702	-0.183990
C	4.216616	-0.002115	-0.294250
C	0.487144	-0.105324	0.457216
C	4.453798	1.303976	-0.440865
C	-1.477680	0.842706	1.430666
C	3.375109	2.311494	-0.697273
C	5.838720	1.865295	-0.337629
C	-1.762681	2.009301	0.489907
C	-2.422652	-0.251034	1.003641
C	-3.312104	0.191384	0.100598
C	-2.983249	1.565786	-0.282111
C	-2.337713	-1.602168	1.606677
C	-4.429756	-0.560815	-0.546661
C	-3.947598	-1.229609	-1.800867
C	-4.343297	-0.911635	-3.026794
H	2.406567	-0.591608	-1.364962
H	2.275147	0.021765	1.655647
H	4.021545	-1.547368	1.948781
H	2.906968	-2.875924	2.252262
H	4.148953	-3.036652	1.014270
H	0.971782	-3.344663	0.560538
H	1.004999	-2.521786	-1.000739
H	2.265031	-3.671543	-0.587693
H	5.057179	-0.665409	-0.109867
H	-1.717500	1.117590	2.459730
H	2.403514	1.864060	-0.899710
H	3.635319	2.945236	-1.548229
H	3.263057	2.980557	0.160322
H	5.894265	2.618252	0.452764
H	6.128942	2.368911	-1.262983
H	6.579811	1.095758	-0.123396
H	-0.942222	2.218038	-0.198143
H	-1.969401	2.935543	1.026478
H	-1.513060	-2.168946	1.165490
H	-2.144255	-1.544735	2.678661
H	-3.248008	-2.177126	1.446238
H	-5.252620	0.118922	-0.777275
H	-4.818558	-1.313103	0.143668
H	-3.207230	-2.012176	-1.660940
H	-3.951400	-1.423834	-3.896131
H	-5.073338	-0.131499	-3.208017

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	1.336671
O1	C12	1.428365
O2	C10	1.210558
O3	C18	1.217069
C4	C6	1.524609
C4	C7	1.509321
C4	C5	1.488487
C4	C8	1.508637
C5	C6	1.517481
C5	H23	1.087522
C5	C9	1.486209
C6	H24	1.083919
C6	C10	1.469413
C7	H25	1.089683
C7	H27	1.091629
C7	H26	1.091237
C8	H28	1.091996
C8	H30	1.091722
C8	H29	1.087690
C9	C11	1.335524
C9	H31	1.086509
C11	C14	1.497914
C11	C13	1.498135
C12	H32	1.091809
C12	C15	1.525515
C12	C16	1.507179
C13	H34	1.092458
C13	H33	1.088657
C13	H35	1.093467
C14	H36	1.093046
C14	H38	1.089632
C14	H37	1.092766
C15	H40	1.090214
C15	H39	1.090934
C15	C18	1.510796
C16	C19	1.482036
C16	C17	1.342515
C17	C18	1.464101
C17	C20	1.494622
C19	H42	1.090814
C19	H41	1.093589
C19	H43	1.088556
C20	H45	1.092547
C20	C21	1.500931
C20	H44	1.091939
C21	H46	1.086340
C21	C22	1.326869
C22	H48	1.083704
C22	H47	1.082441

Solvation input


CPCM Dielectric	-0.03934408Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41486772	Eh
Nuclear Repulsion	1844.97014379	Eh
Electronic Energy	-2810.38501151	Eh
One Electron Energy	-4976.83925503	Eh
Two Electron Energy	2166.45424352	Eh
Potential Energy	-1926.42405457	Eh
Kinetic Energy	961.00918685	Eh
Virial Ratio	2.00458443
Dispersion correction	-0.024349106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.67285	-16.05737	1.61548
y	-7.96771	6.74487	-1.22284
z	0.71946	1.79303	2.51250
μ [Debye]			8.20404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41486772	Eh
Final Single Point Energy	-965.43921682
CPCM Dielectric	-0.03934408	Eh
Nuclear Repulsion	1844.97014379	Eh
Dispersion correction	-0.024349106	Eh

Report data

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