Allethrin_RS_CONF120_water

Title:	Allethrin_RS_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453787
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_CONF120_water
O	0.199086	0.761970	0.791974
O	0.901418	2.672938	1.697345
O	-3.656687	1.671943	-1.369068
C	2.852947	1.244978	-0.851919
C	2.915580	-0.007914	-0.036889
C	2.490725	1.298775	0.624189
C	1.789309	1.432282	-1.906461
C	4.161025	1.902320	-1.219696
C	2.031729	-1.170049	-0.283181
C	1.137497	1.650592	1.089464
C	2.122552	-2.357059	0.325044
C	-1.160380	1.070629	1.125710
C	3.083169	-2.674234	1.429202
C	1.228235	-3.493282	-0.071223
C	-1.803766	2.051261	0.152458
C	-1.923592	-0.215338	0.953586
C	-2.895191	-0.104568	0.035653
C	-2.896039	1.251962	-0.518715
C	-1.552007	-1.418534	1.734122
C	-3.811601	-1.171908	-0.448568
C	-3.207256	-2.055676	-1.502970
C	-1.962520	-2.003130	-1.962807
H	3.920938	-0.279528	0.268989
H	3.245145	1.764955	1.248147
H	1.603466	2.495439	-2.069175
H	2.131766	1.012008	-2.853878
H	0.834935	0.965457	-1.673660
H	4.918439	1.758222	-0.448619
H	4.549722	1.484888	-2.150744
H	4.032645	2.976459	-1.366161
H	1.279399	-1.065425	-1.058490
H	-1.214657	1.413733	2.161707
H	2.541618	-3.027378	2.310656
H	3.693183	-1.826822	1.736585
H	3.755963	-3.485452	1.138528
H	0.655451	-3.861471	0.783862
H	1.813499	-4.341616	-0.436728
H	0.522240	-3.210756	-0.852555
H	-1.103092	2.428130	-0.595596
H	-2.231430	2.918009	0.658171
H	-2.309577	-2.197760	1.674772
H	-0.613515	-1.839119	1.364812
H	-1.392660	-1.165242	2.783634
H	-4.727499	-0.726830	-0.847466
H	-4.137509	-1.801317	0.384897
H	-3.882705	-2.805360	-1.903321
H	-1.625701	-2.693831	-2.724955
H	-1.235342	-1.280256	-1.610789

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	1.433457
O1	C10	1.326184
O2	C10	1.212619
O3	C18	1.215759
C4	C6	1.520853
C4	C7	1.509459
C4	C8	1.509446
C4	C5	1.495973
C5	H23	1.085394
C5	C9	1.480679
C5	C6	1.524783
C6	H24	1.084342
C6	C10	1.473595
C7	H27	1.087636
C7	H26	1.091561
C7	H25	1.091474
C8	H30	1.091654
C8	H29	1.091872
C8	H28	1.090413
C9	H31	1.085380
C9	C11	1.336854
C11	C13	1.497515
C11	C14	1.499278
C12	C15	1.524075
C12	H32	1.092683
C12	C16	1.505268
C13	H34	1.088443
C13	H35	1.093260
C13	H33	1.093137
C14	H37	1.093526
C14	H36	1.093076
C14	H38	1.090289
C15	H40	1.090823
C15	C18	1.510765
C15	H39	1.092044
C16	C17	1.341222
C16	C19	1.481551
C17	C18	1.465434
C17	C20	1.487781
C19	H43	1.091340
C19	H42	1.092725
C19	H41	1.088406
C20	H45	1.094091
C20	C21	1.502678
C20	H44	1.093656
C21	C22	1.327998
C21	H46	1.085605
C22	H47	1.082305
C22	H48	1.084090

Solvation input


CPCM Dielectric	-0.03901228Eh
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	-965.41423558	Eh
Nuclear Repulsion	1911.73948429	Eh
Electronic Energy	-2877.15371986	Eh
One Electron Energy	-5109.38163374	Eh
Two Electron Energy	2232.22791387	Eh
Potential Energy	-1926.41708011	Eh
Kinetic Energy	961.00284453	Eh
Virial Ratio	2.00459040
Dispersion correction	-0.027691514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.61505	-12.33384	1.28121
y	-15.94063	13.73852	-2.20212
z	-3.63114	4.51462	0.88349
μ [Debye]			6.85408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41423558	Eh
Final Single Point Energy	-965.44192709
CPCM Dielectric	-0.03901228	Eh
Nuclear Repulsion	1911.73948429	Eh
Dispersion correction	-0.027691514	Eh

Report data

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