Bioallethrin_CONF240_water

Title:	Bioallethrin_CONF240_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454052
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_CONF240_water
O	-0.463162	0.059509	0.351209
O	0.674159	1.971700	0.543520
O	-4.557649	1.280184	-1.282706
C	2.763362	0.441454	-1.229505
C	3.203128	0.381903	0.200163
C	1.792786	-0.029994	-0.155929
C	3.247181	-0.625247	-2.180534
C	2.594840	1.788446	-1.886999
C	4.139245	-0.657482	0.696750
C	0.651513	0.790873	0.277668
C	5.445672	-0.478255	0.907891
C	-1.668041	0.721449	0.751206
C	6.159268	0.811917	0.647563
C	6.307500	-1.590705	1.422584
C	-2.320371	1.518089	-0.372208
C	-2.663386	-0.349272	1.108938
C	-3.811580	-0.211999	0.427582
C	-3.692669	0.904847	-0.515489
C	-2.319924	-1.375802	2.121139
C	-5.043508	-1.054909	0.496557
C	-4.988677	-2.150859	-0.526934
C	-5.818104	-2.267797	-1.556115
H	3.278881	1.353125	0.680955
H	1.597995	-1.096947	-0.160620
H	3.316400	-1.606167	-1.711700
H	2.576217	-0.711173	-3.036919
H	4.238182	-0.369834	-2.561472
H	2.399941	2.592112	-1.181088
H	3.510248	2.044676	-2.423466
H	1.783005	1.773102	-2.616806
H	3.715875	-1.637686	0.897035
H	-1.467553	1.341234	1.629301
H	5.509161	1.594748	0.260188
H	6.964445	0.661637	-0.076151
H	6.633050	1.185580	1.558730
H	6.797087	-1.307930	2.357912
H	7.106666	-1.825453	0.715005
H	5.737658	-2.502078	1.602566
H	-1.776339	1.423182	-1.314547
H	-2.399559	2.582371	-0.148892
H	-1.826292	-0.923031	2.982604
H	-3.195721	-1.921032	2.467910
H	-1.620798	-2.104504	1.704804
H	-5.927302	-0.434393	0.333928
H	-5.137005	-1.492029	1.493615
H	-4.192317	-2.877426	-0.393527
H	-5.725228	-3.080358	-2.265177
H	-6.620990	-1.560001	-1.726688

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	1.335216
O1	C12	1.431746
O2	C10	1.210596
O3	C18	1.215603
C4	C6	1.522119
C4	C8	1.508339
C4	C5	1.496961
C4	C7	1.508770
C5	C6	1.511795
C5	H23	1.086357
C5	C9	1.484330
C6	H24	1.084599
C6	C10	1.471167
C7	H25	1.089404
C7	H26	1.091316
C7	H27	1.091986
C8	H29	1.091523
C8	H28	1.087279
C8	H30	1.091755
C9	C11	1.335460
C9	H31	1.086350
C11	C14	1.498400
C11	C13	1.497175
C12	C16	1.505034
C12	H32	1.093334
C12	C15	1.523886
C13	H34	1.093003
C13	H33	1.088817
C13	H35	1.092849
C14	H37	1.092905
C14	H38	1.089823
C14	H36	1.092930
C15	H40	1.090338
C15	H39	1.092237
C15	C18	1.509900
C16	C17	1.342177
C16	C19	1.481985
C17	C18	1.466584
C17	C20	1.494290
C19	H41	1.091236
C19	H43	1.092300
C19	H42	1.088369
C20	H45	1.092676
C20	C21	1.500549
C20	H44	1.092053
C21	H46	1.086226
C21	C22	1.326965
C22	H47	1.082428
C22	H48	1.083834

Solvation input


CPCM Dielectric	-0.03756019Eh
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	-965.41878129	Eh
Nuclear Repulsion	1769.31736430	Eh
Electronic Energy	-2734.73614559	Eh
One Electron Energy	-4824.97262332	Eh
Two Electron Energy	2090.23647773	Eh
Potential Energy	-1926.42648082	Eh
Kinetic Energy	961.00769953	Eh
Virial Ratio	2.00459006
Dispersion correction	-0.022128220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.34832	-21.52149	1.82683
y	-8.52314	6.77416	-1.74899
z	-0.91870	2.18179	1.26308
μ [Debye]			7.18553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41878129	Eh
Final Single Point Energy	-965.44090951
CPCM Dielectric	-0.03756019	Eh
Nuclear Repulsion	1769.3173643	Eh
Dispersion correction	-0.022128220	Eh

Report data

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