Bioallethrin_S_CONF57_water

Title:	Bioallethrin_S_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454296
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_water
O	-0.528759	-0.102333	-1.048747
O	0.485822	1.890969	-0.903431
O	-5.051130	-1.048507	-1.216102
C	2.976505	0.254025	-1.884798
C	3.053310	0.462893	-0.406103
C	1.783860	-0.116220	-1.018716
C	2.935156	1.467698	-2.780887
C	3.696789	-0.911014	-2.521450
C	3.886636	-0.367152	0.482172
C	0.549738	0.684918	-0.986974
C	4.440455	0.020064	1.636703
C	-1.834263	0.482246	-0.987956
C	5.307162	-0.918323	2.421002
C	4.289455	1.380124	2.248771
C	-2.812281	-0.332073	-1.821535
C	-2.381600	0.427136	0.416964
C	-3.606343	-0.123137	0.448491
C	-3.981244	-0.566240	-0.896926
C	-1.614530	0.975723	1.560037
C	-4.486104	-0.327233	1.640887
C	-4.123408	-1.593031	2.359542
C	-3.679046	-1.644575	3.609030
H	2.949395	1.500905	-0.110053
H	1.631595	-1.181815	-0.890602
H	3.948183	1.705789	-3.110286
H	2.337996	1.275787	-3.674310
H	2.538379	2.353554	-2.291130
H	4.752716	-0.675318	-2.666770
H	3.635855	-1.826034	-1.934178
H	3.268797	-1.125639	-3.502181
H	4.070243	-1.386470	0.156564
H	-1.793612	1.518531	-1.329818
H	4.888717	-1.102823	3.413730
H	5.433339	-1.879195	1.922588
H	6.299690	-0.489158	2.581434
H	5.225260	1.938743	2.182830
H	3.510764	1.985697	1.792375
H	4.057965	1.294599	3.311753
H	-2.385989	-1.298408	-2.101922
H	-3.122874	0.167998	-2.738771
H	-0.689783	0.414169	1.711941
H	-2.179801	0.938794	2.488672
H	-1.327768	2.011609	1.371080
H	-4.411308	0.522351	2.321644
H	-5.527160	-0.378542	1.310484
H	-4.226789	-2.511233	1.789067
H	-3.423449	-2.585324	4.079222
H	-3.560870	-0.750311	4.210113

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	1.336688
O1	C12	1.431701
O2	C10	1.210629
O3	C18	1.216187
C4	C5	1.495347
C4	C7	1.509201
C4	C6	1.519731
C4	C8	1.510447
C5	H23	1.084395
C5	C6	1.523867
C5	C9	1.473920
C6	H24	1.084016
C6	C10	1.471695
C7	H25	1.091519
C7	H27	1.087214
C7	H26	1.091620
C8	H29	1.088973
C8	H28	1.091628
C8	H30	1.091364
C9	C11	1.337757
C9	H31	1.085699
C11	C14	1.499064
C11	C13	1.498958
C12	C16	1.508779
C12	H32	1.091975
C12	C15	1.521344
C13	H35	1.093176
C13	H34	1.089776
C13	H33	1.092998
C14	H38	1.091253
C14	H36	1.091849
C14	H37	1.086911
C15	H39	1.092769
C15	C18	1.508712
C15	H40	1.089890
C16	C19	1.481877
C16	C17	1.343052
C17	C20	1.495808
C17	C18	1.465277
C19	H43	1.091328
C19	H41	1.092508
C19	H42	1.087777
C20	C21	1.500086
C20	H45	1.093433
C20	H44	1.091246
C21	C22	1.327153
C21	H46	1.085921
C22	H48	1.083962
C22	H47	1.082321

Solvation input


CPCM Dielectric	-0.03436808Eh
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	-965.41831844	Eh
Nuclear Repulsion	1784.87688258	Eh
Electronic Energy	-2750.29520102	Eh
One Electron Energy	-4855.86867856	Eh
Two Electron Energy	2105.57347754	Eh
Potential Energy	-1926.41895843	Eh
Kinetic Energy	961.00063999	Eh
Virial Ratio	2.00459696
Dispersion correction	-0.021964111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.42836	-22.31731	2.11104
y	0.15182	-0.05263	0.09919
z	9.45314	-8.73040	0.72273
μ [Debye]			5.67720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41831844	Eh
Final Single Point Energy	-965.44028255
CPCM Dielectric	-0.03436808	Eh
Nuclear Repulsion	1784.87688258	Eh
Dispersion correction	-0.021964111	Eh

Report data

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