Allethrin_CONF196_water

Title:	Allethrin_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453415
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_CONF196_water
O	0.302882	0.774361	-1.264640
O	-0.044566	-0.905721	0.170640
O	4.311532	-1.648873	-0.560330
C	-2.757437	-1.095342	-1.423765
C	-2.983636	-0.453764	-0.090311
C	-1.887977	0.078323	-0.999236
C	-2.195445	-2.495266	-1.459233
C	-3.706128	-0.820935	-2.565664
C	-4.151962	0.396707	0.204157
C	-0.477385	-0.097249	-0.618738
C	-4.815809	0.465155	1.363408
C	1.715725	0.749048	-1.054684
C	-5.999220	1.373774	1.512792
C	-4.484602	-0.322511	2.593931
C	2.443309	-0.483493	-1.580272
C	2.145833	0.877439	0.384866
C	3.143464	0.027374	0.677551
C	3.426768	-0.816202	-0.484333
C	1.560949	1.921091	1.258654
C	3.926535	-0.070571	1.941212
C	5.147192	0.802367	1.983177
C	5.518056	1.687426	1.066152
H	-2.609280	-1.039790	0.741901
H	-2.101471	1.006526	-1.517322
H	-1.568463	-2.644407	-2.340488
H	-1.608654	-2.747460	-0.578983
H	-3.016169	-3.212518	-1.517528
H	-4.591858	-1.454120	-2.486544
H	-4.038987	0.215086	-2.605674
H	-3.223804	-1.045688	-3.518534
H	-4.497927	1.029416	-0.607834
H	2.055049	1.640619	-1.586609
H	-5.832787	2.107581	2.305645
H	-6.222820	1.914834	0.593598
H	-6.891334	0.810206	1.798194
H	-5.305435	-0.997862	2.848485
H	-3.580237	-0.920996	2.506979
H	-4.360242	0.343917	3.450797
H	2.960526	-0.296088	-2.521528
H	1.778964	-1.334083	-1.744519
H	2.076242	1.993139	2.213936
H	0.505801	1.724239	1.460744
H	1.608069	2.895505	0.768139
H	3.296219	0.173780	2.800874
H	4.236033	-1.107386	2.102558
H	5.761441	0.676907	2.869501
H	6.417213	2.275616	1.196100
H	4.951373	1.863783	0.159596

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	1.336305
O1	C12	1.428582
O2	C10	1.209990
O3	C18	1.217343
C4	C5	1.496960
C4	C7	1.508933
C4	C8	1.509718
C4	C6	1.521077
C5	H23	1.084503
C5	C6	1.519780
C5	C9	1.474787
C6	C10	1.471521
C6	H24	1.084229
C7	H27	1.091529
C7	H25	1.091769
C7	H26	1.087550
C8	H30	1.091381
C8	H28	1.091651
C8	H29	1.088915
C9	H31	1.085975
C9	C11	1.337625
C11	C14	1.498100
C11	C13	1.499455
C12	H32	1.092238
C12	C16	1.507906
C12	C15	1.524722
C13	H34	1.089798
C13	H33	1.093064
C13	H35	1.093129
C14	H38	1.092617
C14	H37	1.087943
C14	H36	1.093007
C15	H39	1.090228
C15	H40	1.091712
C15	C18	1.509626
C16	C19	1.481487
C16	C17	1.342960
C17	C20	1.489843
C17	C18	1.463508
C19	H41	1.087787
C19	H42	1.092213
C19	H43	1.091929
C20	H45	1.093987
C20	H44	1.093629
C20	C21	1.501261
C21	C22	1.327330
C21	H46	1.085639
C22	H47	1.082283
C22	H48	1.083548

Solvation input


CPCM Dielectric	-0.03973440Eh
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	-965.41658531	Eh
Nuclear Repulsion	1811.92391527	Eh
Electronic Energy	-2777.34050057	Eh
One Electron Energy	-4910.55487484	Eh
Two Electron Energy	2133.21437427	Eh
Potential Energy	-1926.41522958	Eh
Kinetic Energy	960.99864427	Eh
Virial Ratio	2.00459724
Dispersion correction	-0.023035076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.93129	19.71144	-2.21985
y	3.91872	-1.82348	2.09524
z	5.30281	-5.41476	-0.11195
μ [Debye]			7.76404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41658531	Eh
Final Single Point Energy	-965.43962038
CPCM Dielectric	-0.0397344	Eh
Nuclear Repulsion	1811.92391527	Eh
Dispersion correction	-0.023035076	Eh

Report data

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