Bioallethrin_S_CONF342_water

Title:	Bioallethrin_S_CONF342_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454286
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_CONF342_water
O	-0.033027	-0.242369	-0.547125
O	0.142030	0.601477	-2.612787
O	-3.615841	-2.159638	1.609508
C	2.461241	1.500061	-0.003416
C	2.803695	0.041407	-0.057015
C	2.033018	0.670813	-1.203822
C	1.454878	1.963155	1.022072
C	3.527310	2.533966	-0.275489
C	4.170864	-0.450420	-0.318748
C	0.633814	0.348526	-1.533881
C	4.803261	-1.432209	0.332722
C	-1.418559	-0.564525	-0.709662
C	6.187969	-1.844188	-0.067283
C	4.231682	-2.209886	1.479392
C	-1.751523	-1.812242	0.094120
C	-2.294915	0.520195	-0.131906
C	-3.153225	0.031551	0.777509
C	-2.943357	-1.410616	0.927461
C	-2.209265	1.917746	-0.617743
C	-4.233220	0.756684	1.503146
C	-5.526372	0.854969	0.746005
C	-5.741109	0.466093	-0.504986
H	2.206919	-0.573055	0.607093
H	2.610090	0.870787	-2.100144
H	1.982270	2.303535	1.915141
H	0.872005	2.807068	0.647340
H	0.763917	1.184172	1.334973
H	4.118595	2.717307	0.623733
H	4.211369	2.241485	-1.070788
H	3.069829	3.480810	-0.567876
H	4.700428	0.031820	-1.135540
H	-1.646030	-0.700946	-1.768909
H	6.218799	-2.904158	-0.333575
H	6.558084	-1.273021	-0.918481
H	6.891126	-1.714477	0.759416
H	4.082389	-3.256248	1.199316
H	4.930425	-2.215114	2.319571
H	3.281357	-1.825235	1.844796
H	-0.929502	-2.096110	0.755313
H	-1.981127	-2.675517	-0.530332
H	-2.949214	2.560413	-0.145471
H	-2.364395	1.954260	-1.697732
H	-1.222996	2.345757	-0.425108
H	-4.427332	0.265205	2.460651
H	-3.905346	1.767450	1.762444
H	-6.343358	1.300006	1.305315
H	-6.712961	0.592039	-0.964212
H	-4.970029	0.017772	-1.120222

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	C12	1.431748
O1	C10	1.329482
O2	C10	1.212384
O3	C18	1.215918
C4	C5	1.499273
C4	C7	1.509585
C4	C6	1.520527
C4	C8	1.509797
C5	C6	1.518309
C5	H23	1.083856
C5	C9	1.476330
C6	H24	1.084617
C6	C10	1.473289
C7	H27	1.087267
C7	H25	1.091592
C7	H26	1.091950
C8	H30	1.091464
C8	H29	1.089028
C8	H28	1.091711
C9	H31	1.086344
C9	C11	1.337254
C11	C13	1.499049
C11	C14	1.498778
C12	C15	1.521094
C12	H32	1.091951
C12	C16	1.509443
C13	H34	1.089842
C13	H33	1.093343
C13	H35	1.093017
C14	H37	1.092781
C14	H38	1.088391
C14	H36	1.093437
C15	C18	1.508718
C15	H39	1.092463
C15	H40	1.089909
C16	C19	1.482067
C16	C17	1.342574
C17	C18	1.465051
C17	C20	1.489549
C19	H41	1.087927
C19	H43	1.092258
C19	H42	1.091684
C20	H45	1.093794
C20	C21	1.501721
C20	H44	1.093639
C21	C22	1.327522
C21	H46	1.085519
C22	H47	1.082242
C22	H48	1.083546

Solvation input


CPCM Dielectric	-0.03860239Eh
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	-965.41679899	Eh
Nuclear Repulsion	1817.16073748	Eh
Electronic Energy	-2782.57753648	Eh
One Electron Energy	-4920.02465878	Eh
Two Electron Energy	2137.44712230	Eh
Potential Energy	-1926.41486680	Eh
Kinetic Energy	960.99806781	Eh
Virial Ratio	2.00459806
Dispersion correction	-0.023862768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.85160	-16.31305	1.53855
y	6.64898	-5.33103	1.31795
z	4.64110	-4.24607	0.39503
μ [Debye]			5.24631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41679899	Eh
Final Single Point Energy	-965.44066176
CPCM Dielectric	-0.03860239	Eh
Nuclear Repulsion	1817.16073748	Eh
Dispersion correction	-0.023862768	Eh

Report data

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