Allethrin_CONF181_water

Title:	Allethrin_CONF181_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453408
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_CONF181_water
O	0.315431	-0.377417	0.508868
O	-1.025267	0.505778	2.061921
O	3.616465	2.778240	0.042392
C	-2.988823	-1.664843	0.763439
C	-3.394078	-0.266598	0.447809
C	-1.960249	-0.688166	0.206922
C	-2.924849	-2.097829	2.206502
C	-3.383374	-2.776284	-0.177983
C	-4.279899	0.077205	-0.695187
C	-0.884336	-0.123241	1.036680
C	-4.197760	1.203113	-1.408658
C	1.462509	0.156362	1.178495
C	-5.156300	1.496047	-2.521626
C	-3.160638	2.256738	-1.169470
C	1.664852	1.648650	0.940494
C	2.672536	-0.506316	0.578668
C	3.570434	0.390281	0.140517
C	3.042331	1.745125	0.327771
C	2.779002	-1.983851	0.546306
C	4.897870	0.115289	-0.493359
C	4.741938	-0.249261	-1.941011
C	5.123150	-1.407466	-2.466032
H	-3.513906	0.366872	1.323885
H	-1.674809	-0.875286	-0.822188
H	-2.704392	-1.279128	2.888413
H	-3.886959	-2.518061	2.505039
H	-2.170200	-2.872886	2.351721
H	-2.690376	-3.614648	-0.090147
H	-4.381725	-3.147422	0.061050
H	-3.386498	-2.458984	-1.220651
H	-5.068494	-0.630968	-0.934188
H	1.406618	-0.083299	2.244059
H	-5.882478	0.695671	-2.661685
H	-5.706009	2.421069	-2.329342
H	-4.626609	1.644026	-3.466019
H	-2.531176	2.384311	-2.054368
H	-3.632724	3.225848	-0.988158
H	-2.510035	2.039638	-0.323996
H	1.611122	2.238638	1.855786
H	0.927332	2.056984	0.245290
H	2.450966	-2.418219	1.493073
H	3.794303	-2.319220	0.341542
H	2.130557	-2.397449	-0.230861
H	5.526396	1.005754	-0.405219
H	5.411514	-0.689404	0.037116
H	4.274430	0.499518	-2.574138
H	4.984524	-1.624501	-3.517660
H	5.591233	-2.179872	-1.866059

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	1.335152
O1	C12	1.431471
O2	C10	1.211051
O3	C18	1.215894
C4	C5	1.489612
C4	C6	1.523671
C4	C7	1.507979
C4	C8	1.509055
C5	H23	1.087728
C5	C9	1.486378
C5	C6	1.513807
C6	H24	1.084231
C6	C10	1.471471
C7	H25	1.088060
C7	H27	1.091466
C7	H26	1.091501
C8	H28	1.091245
C8	H30	1.089883
C8	H29	1.091597
C9	C11	1.335461
C9	H31	1.086514
C11	C14	1.497651
C11	C13	1.497767
C12	H32	1.093612
C12	C15	1.524635
C12	C16	1.504360
C13	H35	1.092863
C13	H34	1.093078
C13	H33	1.089749
C14	H38	1.088689
C14	H37	1.093121
C14	H36	1.093408
C15	H40	1.092694
C15	H39	1.090290
C15	C18	1.510690
C16	C19	1.481719
C16	C17	1.342417
C17	C20	1.496498
C17	C18	1.466137
C19	H42	1.088686
C19	H41	1.092086
C19	H43	1.093404
C20	H44	1.093500
C20	H45	1.092138
C20	C21	1.500969
C21	C22	1.327557
C21	H46	1.086316
C22	H47	1.082702
C22	H48	1.084288

Solvation input


CPCM Dielectric	-0.03497294Eh
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	-965.41801400	Eh
Nuclear Repulsion	1797.62067337	Eh
Electronic Energy	-2763.03868737	Eh
One Electron Energy	-4881.40723458	Eh
Two Electron Energy	2118.36854721	Eh
Potential Energy	-1926.40708557	Eh
Kinetic Energy	960.98907157	Eh
Virial Ratio	2.00460873
Dispersion correction	-0.022752726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.33710	14.53983	-0.79727
y	-10.14059	7.73890	-2.40170
z	-7.88535	7.48532	-0.40003
μ [Debye]			6.51207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.418014	Eh
Final Single Point Energy	-965.44076673
CPCM Dielectric	-0.03497294	Eh
Nuclear Repulsion	1797.62067337	Eh
Dispersion correction	-0.022752726	Eh

Report data

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