Allethrin_CONF8_water

Title:	Allethrin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453463
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF8_water
O	0.365088	0.548152	-0.101185
O	-0.757126	0.095807	1.786180
O	4.467990	2.512647	-0.754684
C	-2.531229	-1.601705	-0.178891
C	-3.212780	-0.303713	0.124784
C	-1.767528	-0.299264	-0.348011
C	-2.213942	-2.533386	0.964709
C	-2.854187	-2.337960	-1.456648
C	-4.246955	0.293082	-0.740619
C	-0.702380	0.117993	0.577120
C	-5.349672	0.908400	-0.302314
C	1.507466	1.044766	0.604269
C	-6.339233	1.495539	-1.261158
C	-5.685938	1.050646	1.158809
C	2.135635	2.194823	-0.169260
C	2.582604	-0.010380	0.677278
C	3.754399	0.441103	0.201192
C	3.586697	1.806972	-0.302877
C	2.298849	-1.345080	1.254122
C	5.056018	-0.291634	0.124795
C	5.096181	-1.198242	-1.069203
C	5.287311	-2.510215	-1.009094
H	-3.329601	-0.107854	1.185813
H	-1.607340	-0.003476	-1.378674
H	-1.288011	-3.081420	0.777850
H	-2.119523	-2.026820	1.922213
H	-3.014283	-3.268835	1.064505
H	-2.052695	-3.036257	-1.703821
H	-3.771916	-2.917598	-1.339158
H	-2.984547	-1.674655	-2.310320
H	-4.083133	0.232827	-1.812334
H	1.218427	1.352195	1.611299
H	-6.046005	1.347058	-2.300320
H	-7.330352	1.055764	-1.122210
H	-6.454829	2.569475	-1.092423
H	-4.865134	1.481160	1.734120
H	-6.553030	1.694508	1.301614
H	-5.923699	0.087951	1.615211
H	2.030153	3.157789	0.330411
H	1.698188	2.294814	-1.165255
H	3.197075	-1.950818	1.351661
H	1.592983	-1.894707	0.627079
H	1.837496	-1.250582	2.238147
H	5.868899	0.436718	0.057436
H	5.223798	-0.868832	1.035887
H	4.952527	-0.722140	-2.034559
H	5.306288	-3.119759	-1.902943
H	5.434409	-3.021695	-0.064902

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	1.431544
O1	C10	1.335898
O2	C10	1.210502
O3	C18	1.216053
C4	C5	1.497168
C4	C6	1.519274
C4	C8	1.509648
C4	C7	1.508815
C5	H23	1.085261
C5	C6	1.520628
C5	C9	1.474654
C6	H24	1.084166
C6	C10	1.471228
C7	H26	1.087354
C7	H25	1.092065
C7	H27	1.091508
C8	H30	1.088909
C8	H29	1.091792
C8	H28	1.091376
C9	C11	1.336680
C9	H31	1.085837
C11	C14	1.506051
C11	C13	1.497780
C12	C16	1.508173
C12	H32	1.091863
C12	C15	1.521701
C13	H33	1.089902
C13	H35	1.093239
C13	H34	1.093172
C14	H36	1.090891
C14	H37	1.089404
C14	H38	1.091611
C15	C18	1.507933
C15	H40	1.092412
C15	H39	1.090000
C16	C17	1.342981
C16	C19	1.481449
C17	C18	1.465540
C17	C20	1.495644
C19	H41	1.087769
C19	H43	1.090909
C19	H42	1.092483
C20	H45	1.091511
C20	C21	1.499727
C20	H44	1.093531
C21	C22	1.327184
C21	H46	1.085920
C22	H48	1.083858
C22	H47	1.082067

Solvation input


CPCM Dielectric	-0.03457760Eh
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	-965.41739589	Eh
Nuclear Repulsion	1777.54603080	Eh
Electronic Energy	-2742.96342668	Eh
One Electron Energy	-4841.20027224	Eh
Two Electron Energy	2098.23684556	Eh
Potential Energy	-1926.42020645	Eh
Kinetic Energy	961.00281057	Eh
Virial Ratio	2.00459373
Dispersion correction	-0.022189467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.47579	19.83104	-1.64475
y	-12.38549	10.99388	-1.39162
z	-1.24871	1.28861	0.03990
μ [Debye]			5.47720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41739589	Eh
Final Single Point Energy	-965.43958535
CPCM Dielectric	-0.0345776	Eh
Nuclear Repulsion	1777.5460308	Eh
Dispersion correction	-0.022189467	Eh

Report data

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