Allethrin_RS_CONF195_water

Title:	Allethrin_RS_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453816
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_CONF195_water
O	-0.013344	0.921375	0.723664
O	1.076247	2.483872	-0.437422
O	-2.818980	-0.913978	-2.134381
C	3.689194	1.095052	0.494792
C	2.964771	-0.161047	0.109112
C	2.272821	0.913934	0.954073
C	4.087846	2.118473	-0.541844
C	4.720391	0.955620	1.591744
C	2.488595	-0.415242	-1.274365
C	1.094150	1.554923	0.334866
C	1.568263	-1.325797	-1.609523
C	-1.267873	1.340874	0.168670
C	0.874329	-2.213518	-0.623487
C	1.147550	-1.515112	-3.035000
C	-1.451174	0.901796	-1.279389
C	-2.314475	0.581100	0.942442
C	-2.992994	-0.274246	0.162264
C	-2.474210	-0.205013	-1.208439
C	-2.464616	0.792929	2.401028
C	-4.044160	-1.252273	0.581209
C	-3.408831	-2.472358	1.183465
C	-3.603974	-2.882400	2.431043
H	3.226381	-1.047685	0.678228
H	2.120585	0.653598	1.996845
H	5.088419	1.884757	-0.909473
H	3.428826	2.168182	-1.403676
H	4.128904	3.115122	-0.099950
H	4.423054	0.216923	2.337490
H	5.681898	0.644834	1.179137
H	4.871057	1.906233	2.107211
H	2.923864	0.182585	-2.069229
H	-1.384244	2.419055	0.303109
H	1.159472	-2.025425	0.409910
H	1.082204	-3.264515	-0.843079
H	-0.211119	-2.097376	-0.698705
H	0.072662	-1.348755	-3.147394
H	1.336344	-2.538568	-3.368863
H	1.668036	-0.837226	-3.711035
H	-0.532404	0.559824	-1.757707
H	-1.847521	1.713985	-1.892451
H	-1.608962	0.374479	2.938170
H	-2.490238	1.859417	2.636188
H	-3.364886	0.327040	2.797068
H	-4.639953	-1.537160	-0.290466
H	-4.727851	-0.794733	1.299382
H	-2.733639	-3.024980	0.534586
H	-3.113045	-3.766840	2.817074
H	-4.269467	-2.358649	3.108794

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	1.434518
O1	C10	1.333825
O2	C10	1.208179
O3	C18	1.216086
C4	C8	1.511989
C4	C6	1.499952
C4	C7	1.510274
C4	C5	1.500441
C5	C9	1.485048
C5	H23	1.085569
C5	C6	1.532429
C6	C10	1.477684
C6	H24	1.085506
C7	H27	1.090993
C7	H25	1.091293
C7	H26	1.086063
C8	H29	1.091480
C8	H30	1.091820
C8	H28	1.090972
C9	C11	1.337330
C9	H31	1.085663
C11	C13	1.497284
C11	C14	1.498274
C12	H32	1.092744
C12	C15	1.524226
C12	C16	1.507102
C13	H33	1.088391
C13	H34	1.093630
C13	H35	1.094232
C14	H37	1.092964
C14	H38	1.089706
C14	H36	1.093477
C15	C18	1.508861
C15	H40	1.092056
C15	H39	1.090812
C16	C19	1.481515
C16	C17	1.341895
C17	C18	1.467228
C17	C20	1.495661
C19	H41	1.093511
C19	H42	1.092407
C19	H43	1.088295
C20	H45	1.092039
C20	C21	1.501653
C20	H44	1.093594
C21	C22	1.327654
C21	H46	1.087345
C22	H47	1.082712
C22	H48	1.084685

Solvation input


CPCM Dielectric	-0.03531540Eh
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	-965.41275849	Eh
Nuclear Repulsion	1899.82176836	Eh
Electronic Energy	-2865.23452685	Eh
One Electron Energy	-5086.22332532	Eh
Two Electron Energy	2220.98879847	Eh
Potential Energy	-1926.40229893	Eh
Kinetic Energy	960.98954044	Eh
Virial Ratio	2.00460277
Dispersion correction	-0.027142358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.19908	-9.93579	0.26329
y	-6.46207	6.57338	0.11131
z	4.87357	-2.58939	2.28418
μ [Debye]			5.85120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41275849	Eh
Final Single Point Energy	-965.43990085
CPCM Dielectric	-0.0353154	Eh
Nuclear Repulsion	1899.82176836	Eh
Dispersion correction	-0.027142358	Eh

Report data

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