Allethrin_CONF221_water

Title:	Allethrin_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453422
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_CONF221_water
O	0.214912	1.294186	-0.847195
O	-0.071037	-0.881697	-0.407405
O	4.371585	-0.964608	-1.234352
C	-2.860480	-0.355651	-1.786211
C	-3.027419	-0.375012	-0.299365
C	-1.955438	0.507707	-0.922934
C	-2.325733	-1.594138	-2.461988
C	-3.844180	0.397717	-2.649373
C	-4.154742	0.269425	0.399244
C	-0.534844	0.197920	-0.696682
C	-4.737206	-0.149527	1.528199
C	1.626255	1.231810	-0.638636
C	-5.863286	0.628955	2.140003
C	-4.348533	-1.377662	2.294283
C	2.423185	0.420871	-1.654773
C	2.042006	0.697406	0.709643
C	3.092770	-0.132532	0.603086
C	3.430438	-0.320195	-0.809679
C	1.383483	1.183661	1.944650
C	3.908985	-0.756232	1.689726
C	5.134762	0.067554	1.958054
C	6.376795	-0.314106	1.687731
H	-2.632977	-1.268437	0.172335
H	-2.180004	1.567626	-0.960078
H	-1.709815	-2.209522	-1.810614
H	-3.161326	-2.211928	-2.796376
H	-1.736677	-1.336650	-3.344289
H	-4.735354	-0.206222	-2.829952
H	-4.163397	1.341719	-2.210290
H	-3.396754	0.623681	-3.618835
H	-4.528398	1.187754	-0.043960
H	1.921269	2.282325	-0.687036
H	-6.769538	0.021451	2.206126
H	-5.619668	0.929162	3.162567
H	-6.100918	1.528672	1.572642
H	-3.633585	-2.013522	1.778496
H	-3.913417	-1.105825	3.258441
H	-5.229085	-1.983314	2.516495
H	2.924090	1.048023	-2.392688
H	1.809836	-0.294786	-2.205336
H	0.326272	0.911020	1.967769
H	1.424007	2.274272	1.988001
H	1.849701	0.788455	2.844387
H	3.314010	-0.840172	2.601620
H	4.195242	-1.770109	1.401924
H	4.956246	1.051044	2.383263
H	7.222524	0.328541	1.896101
H	6.595767	-1.285367	1.259274

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	1.336633
O1	C12	1.428032
O2	C10	1.210112
O3	C18	1.217117
C4	C5	1.496314
C4	C7	1.508801
C4	C6	1.519781
C4	C8	1.510059
C5	H23	1.084571
C5	C6	1.522227
C5	C9	1.474521
C6	C10	1.471477
C6	H24	1.084084
C7	H27	1.091669
C7	H25	1.087355
C7	H26	1.091648
C8	H30	1.091378
C8	H29	1.088960
C8	H28	1.091578
C9	C11	1.337656
C9	H31	1.085991
C11	C13	1.499465
C11	C14	1.498755
C12	C16	1.508739
C12	H32	1.092226
C12	C15	1.524878
C13	H34	1.093211
C13	H35	1.089889
C13	H33	1.093035
C14	H37	1.092164
C14	H38	1.091588
C14	H36	1.086970
C15	H39	1.090295
C15	H40	1.091550
C15	C18	1.509278
C16	C19	1.481668
C16	C17	1.343226
C17	C18	1.464630
C17	C20	1.495324
C19	H42	1.092224
C19	H41	1.092045
C19	H43	1.087692
C20	H45	1.092117
C20	H44	1.092059
C20	C21	1.501050
C21	C22	1.327172
C21	H46	1.086243
C22	H47	1.082437
C22	H48	1.083915

Solvation input


CPCM Dielectric	-0.04000931Eh
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	-965.41626429	Eh
Nuclear Repulsion	1802.14707458	Eh
Electronic Energy	-2767.56333887	Eh
One Electron Energy	-4891.04524282	Eh
Two Electron Energy	2123.48190395	Eh
Potential Energy	-1926.41344666	Eh
Kinetic Energy	960.99718237	Eh
Virial Ratio	2.00459843
Dispersion correction	-0.022504258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.34293	18.97476	-2.36817
y	-0.06574	2.08204	2.01629
z	7.18333	-6.28329	0.90005
μ [Debye]			8.22999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41626429	Eh
Final Single Point Energy	-965.43876855
CPCM Dielectric	-0.04000931	Eh
Nuclear Repulsion	1802.14707458	Eh
Dispersion correction	-0.022504258	Eh

Report data

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