Bioallethrin_S_CONF147_water

Title:	Bioallethrin_S_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454244
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_CONF147_water
O	-0.434217	0.157284	-0.179136
O	0.717667	0.185799	-2.092141
O	-4.616010	-1.273126	-1.379543
C	2.743517	-1.586099	-0.480622
C	3.215456	-0.165926	-0.432554
C	1.779971	-0.492071	-0.051935
C	2.609256	-2.252807	-1.828254
C	3.160271	-2.549153	0.605564
C	4.119919	0.343444	0.616790
C	0.673405	-0.026563	-0.900916
C	5.208970	1.097991	0.434607
C	-1.610864	0.599945	-0.863864
C	6.025008	1.555601	1.606594
C	5.725431	1.552666	-0.895690
C	-2.324580	-0.512564	-1.623244
C	-2.588429	1.050976	0.187107
C	-3.773661	0.432140	0.067832
C	-3.708122	-0.549319	-1.018684
C	-2.198938	2.075282	1.184796
C	-4.990063	0.627192	0.916131
C	-4.884270	-0.162936	2.187409
C	-4.832724	0.373197	3.400494
H	3.317397	0.294285	-1.409875
H	1.561721	-0.475724	1.010116
H	3.521217	-2.813225	-2.042905
H	1.780560	-2.963563	-1.835322
H	2.462882	-1.551014	-2.645253
H	4.164259	-2.930347	0.409256
H	3.161758	-2.099406	1.597483
H	2.482918	-3.404489	0.633946
H	3.858882	0.077243	1.637086
H	-1.358095	1.442260	-1.514259
H	6.090202	2.646284	1.634887
H	5.608792	1.218568	2.555402
H	7.051807	1.187483	1.537945
H	6.736036	1.171670	-1.060029
H	5.115262	1.237295	-1.739105
H	5.800025	2.641865	-0.926785
H	-1.839605	-1.482198	-1.487405
H	-2.382304	-0.326504	-2.696522
H	-3.063248	2.537550	1.657601
H	-1.591108	2.856251	0.726316
H	-1.593195	1.626957	1.975907
H	-5.122985	1.685768	1.147880
H	-5.873464	0.308519	0.356172
H	-4.830419	-1.242069	2.075031
H	-4.746947	-0.242359	4.286601
H	-4.883173	1.445431	3.553493

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	1.334763
O1	C12	1.431537
O2	C10	1.210815
O3	C18	1.215885
C4	C5	1.497307
C4	C7	1.509516
C4	C8	1.510284
C4	C6	1.519569
C5	C6	1.520480
C5	H23	1.085054
C5	C9	1.476020
C6	H24	1.084367
C6	C10	1.470359
C7	H25	1.091703
C7	H27	1.086934
C7	H26	1.091770
C8	H29	1.089118
C8	H28	1.091713
C8	H30	1.091427
C9	H31	1.086281
C9	C11	1.337372
C11	C13	1.499626
C11	C14	1.497715
C12	H32	1.093801
C12	C16	1.504527
C12	C15	1.524377
C13	H33	1.092996
C13	H35	1.092950
C13	H34	1.089524
C14	H38	1.092193
C14	H36	1.092469
C14	H37	1.087710
C15	H39	1.092631
C15	C18	1.510309
C15	H40	1.090814
C16	C17	1.342371
C16	C19	1.481988
C17	C20	1.495757
C17	C18	1.465631
C19	H41	1.088241
C19	H43	1.092601
C19	H42	1.090676
C20	H44	1.091769
C20	H45	1.093391
C20	C21	1.500547
C21	C22	1.327279
C21	H46	1.086304
C22	H48	1.084269
C22	H47	1.082337

Solvation input


CPCM Dielectric	-0.03612869Eh
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	-965.41944424	Eh
Nuclear Repulsion	1770.44615943	Eh
Electronic Energy	-2735.86560367	Eh
One Electron Energy	-4827.10490967	Eh
Two Electron Energy	2091.23930600	Eh
Potential Energy	-1926.41694767	Eh
Kinetic Energy	960.99750343	Eh
Virial Ratio	2.00460141
Dispersion correction	-0.021700223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.10140	-21.34325	1.75815
y	2.25786	-1.00805	1.24981
z	9.73136	-8.08641	1.64495
μ [Debye]			6.89524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41944424	Eh
Final Single Point Energy	-965.44114447
CPCM Dielectric	-0.03612869	Eh
Nuclear Repulsion	1770.44615943	Eh
Dispersion correction	-0.021700223	Eh

Report data

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