Bioallethrin_S_CONF182_water

Title:	Bioallethrin_S_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454251
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_CONF182_water
O	-0.236562	0.053328	-0.890905
O	0.670912	1.988382	-0.212944
O	-4.748913	-1.036178	-1.014137
C	3.090603	0.961953	-1.959567
C	3.365690	0.775331	-0.510033
C	2.061483	0.250420	-1.088188
C	2.820480	2.349663	-2.486124
C	3.796807	0.079150	-2.959856
C	4.385495	-0.174910	0.003848
C	0.795073	0.879683	-0.684188
C	4.324402	-0.774688	1.195736
C	-1.555610	0.466983	-0.525746
C	5.402697	-1.702559	1.663793
C	3.188059	-0.584841	2.152189
C	-2.576475	-0.074041	-1.515218
C	-1.958070	-0.114330	0.807995
C	-3.157662	-0.715271	0.738534
C	-3.655366	-0.660109	-0.639025
C	-1.105587	0.073202	2.005566
C	-3.982476	-1.296649	1.842054
C	-4.925103	-0.260423	2.381490
C	-6.243992	-0.291875	2.243742
H	3.234275	1.673782	0.087842
H	2.001301	-0.820609	-1.243045
H	2.403583	3.019725	-1.737847
H	3.754348	2.793879	-2.835274
H	2.134818	2.319825	-3.334852
H	3.933760	-0.940165	-2.599282
H	3.229389	0.026332	-3.890483
H	4.782349	0.484739	-3.197278
H	5.245480	-0.368213	-0.630970
H	-1.602672	1.556751	-0.474153
H	5.851984	-1.343988	2.593275
H	4.996753	-2.693867	1.880859
H	6.197271	-1.816562	0.926807
H	2.440461	0.124128	1.800202
H	2.684524	-1.536153	2.343700
H	3.554269	-0.232342	3.119625
H	-2.149589	-0.871557	-2.128397
H	-2.973595	0.684350	-2.189270
H	-0.966488	1.136910	2.209963
H	-0.110069	-0.350319	1.852065
H	-1.533738	-0.390600	2.891578
H	-4.543956	-2.156088	1.471611
H	-3.335302	-1.658956	2.643107
H	-4.460000	0.574440	2.896936
H	-6.870480	0.494360	2.643675
H	-6.746560	-1.101757	1.729088

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	1.429804
O1	C10	1.337858
O2	C10	1.211074
O3	C18	1.215723
C4	C5	1.487162
C4	C6	1.524686
C4	C7	1.508631
C4	C8	1.509518
C5	H23	1.087170
C5	C6	1.520115
C5	C9	1.485609
C6	H24	1.083838
C6	C10	1.470708
C7	H26	1.091487
C7	H27	1.091495
C7	H25	1.087522
C8	H29	1.091247
C8	H30	1.091863
C8	H28	1.089850
C9	H31	1.086248
C9	C11	1.335688
C11	C13	1.497579
C11	C14	1.497371
C12	C16	1.509558
C12	H32	1.092003
C12	C15	1.521160
C13	H33	1.092872
C13	H34	1.092977
C13	H35	1.089721
C14	H38	1.092839
C14	H37	1.093260
C14	H36	1.088777
C15	H40	1.089590
C15	C18	1.508375
C15	H39	1.092818
C16	C19	1.481915
C16	C17	1.343494
C17	C20	1.495351
C17	C18	1.465749
C19	H41	1.092063
C19	H42	1.092698
C19	H43	1.087862
C20	H45	1.091690
C20	C21	1.501100
C20	H44	1.091386
C21	C22	1.326436
C21	H46	1.085818
C22	H48	1.083214
C22	H47	1.081942

Solvation input


CPCM Dielectric	-0.03585353Eh
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	-965.41735936	Eh
Nuclear Repulsion	1797.94482510	Eh
Electronic Energy	-2763.36218446	Eh
One Electron Energy	-4881.96233214	Eh
Two Electron Energy	2118.60014768	Eh
Potential Energy	-1926.41639947	Eh
Kinetic Energy	960.99904012	Eh
Virial Ratio	2.00459763
Dispersion correction	-0.023208927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.68503	-17.42163	2.26340
y	-1.68825	1.33260	-0.35565
z	5.96933	-5.26548	0.70385
μ [Debye]			6.09229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41735936	Eh
Final Single Point Energy	-965.44056828
CPCM Dielectric	-0.03585353	Eh
Nuclear Repulsion	1797.9448251	Eh
Dispersion correction	-0.023208927	Eh

Report data

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