Allethrin_RS_CONF112_water

Title:	Allethrin_RS_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453781
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_RS_CONF112_water
O	-0.034380	0.245103	0.232164
O	1.305137	-0.808320	-1.221695
O	-4.330359	-0.742550	1.544540
C	3.418638	1.369819	-0.572978
C	3.529489	0.424007	0.571139
C	2.154365	0.962870	0.160246
C	3.701302	0.910477	-1.982428
C	3.847266	2.798904	-0.330782
C	3.906216	-1.000489	0.390077
C	1.141566	0.042112	-0.377502
C	3.429255	-2.019258	1.109814
C	-1.147004	-0.602696	-0.069968
C	2.395849	-1.861186	2.181687
C	3.894020	-3.423292	0.874720
C	-1.933928	-0.907085	1.196472
C	-2.120389	0.109949	-0.976348
C	-3.361658	0.114689	-0.463679
C	-3.353541	-0.536601	0.850218
C	-1.665515	0.670832	-2.270016
C	-4.613303	0.710449	-1.022018
C	-4.865372	2.048495	-0.389029
C	-5.830577	2.301144	0.486135
H	3.866222	0.867606	1.504902
H	1.747736	1.712183	0.828924
H	3.103013	1.476352	-2.698540
H	4.751446	1.097368	-2.216054
H	3.514548	-0.145615	-2.152867
H	3.337984	3.481678	-1.013519
H	3.631746	3.122930	0.688169
H	4.921402	2.906866	-0.493417
H	4.650233	-1.213389	-0.372370
H	-0.797754	-1.518613	-0.550813
H	2.126135	-0.824238	2.373542
H	2.748682	-2.293225	3.121691
H	1.483659	-2.404727	1.919491
H	4.621037	-3.485184	0.065363
H	3.052715	-4.074704	0.625059
H	4.352058	-3.842015	1.774245
H	-1.596913	-0.293664	2.035461
H	-1.862827	-1.949759	1.506848
H	-2.490506	1.051438	-2.868530
H	-0.963631	1.492850	-2.109955
H	-1.135964	-0.085804	-2.852104
H	-5.456324	0.041938	-0.833102
H	-4.528077	0.821076	-2.105039
H	-4.171168	2.837256	-0.663079
H	-5.948351	3.282221	0.927672
H	-6.536395	1.538730	0.794773

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	1.431076
O1	C10	1.340055
O2	C10	1.209401
O3	C18	1.216006
C4	C5	1.488574
C4	C7	1.509120
C4	C6	1.517106
C4	C8	1.511511
C5	C6	1.533027
C5	H23	1.087236
C5	C9	1.484552
C6	H24	1.083489
C6	C10	1.470622
C7	H26	1.091930
C7	H25	1.091321
C7	H27	1.085936
C8	H30	1.091730
C8	H29	1.090735
C8	H28	1.091640
C9	H31	1.086376
C9	C11	1.335441
C11	C14	1.497527
C11	C13	1.497273
C12	C15	1.521766
C12	H32	1.091829
C12	C16	1.508929
C13	H35	1.093743
C13	H34	1.093049
C13	H33	1.088492
C14	H38	1.092828
C14	H37	1.092915
C14	H36	1.089699
C15	H39	1.092596
C15	H40	1.090210
C15	C18	1.507465
C16	C17	1.342982
C16	C19	1.481579
C17	C20	1.494419
C17	C18	1.466482
C19	H41	1.087975
C19	H42	1.092691
C19	H43	1.091672
C20	H45	1.091987
C20	C21	1.501526
C20	H44	1.092374
C21	H46	1.085894
C21	C22	1.327164
C22	H47	1.082284
C22	H48	1.083841

Solvation input


CPCM Dielectric	-0.03749101Eh
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	-965.41441364	Eh
Nuclear Repulsion	1828.55670093	Eh
Electronic Energy	-2793.97111457	Eh
One Electron Energy	-4943.68821967	Eh
Two Electron Energy	2149.71710510	Eh
Potential Energy	-1926.41278911	Eh
Kinetic Energy	960.99837547	Eh
Virial Ratio	2.00459526
Dispersion correction	-0.024055400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.52597	-13.86641	1.65956
y	2.70170	-1.79697	0.90472
z	-2.46109	1.81304	-0.64805
μ [Debye]			5.07890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41441364	Eh
Final Single Point Energy	-965.43846904
CPCM Dielectric	-0.03749101	Eh
Nuclear Repulsion	1828.55670093	Eh
Dispersion correction	-0.024055400	Eh

Report data

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