Allethrin_CONF26_water

Title:	Allethrin_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453427
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_CONF26_water
O	0.321714	0.506983	-0.090735
O	-0.753971	-0.042189	1.797753
O	4.380362	2.555507	-0.751679
C	-2.520880	-1.727834	-0.174373
C	-3.224471	-0.452741	0.160029
C	-1.782308	-0.409297	-0.332747
C	-2.173706	-2.673831	0.949202
C	-2.828480	-2.450703	-1.464264
C	-4.293025	0.131320	-0.673297
C	-0.719618	0.018845	0.589130
C	-5.178385	1.056029	-0.285867
C	1.458407	1.016654	0.613750
C	-6.227312	1.556200	-1.232901
C	-5.227087	1.675147	1.077559
C	2.058994	2.185401	-0.153670
C	2.555927	-0.016693	0.673187
C	3.716264	0.464096	0.197422
C	3.517153	1.829069	-0.297779
C	2.306270	-1.361820	1.241865
C	5.033681	-0.239618	0.113722
C	5.098368	-1.124143	-1.096092
C	5.292949	-2.436632	-1.055862
H	-3.316448	-0.275095	1.226016
H	-1.639956	-0.093720	-1.359865
H	-2.090137	-2.184719	1.916748
H	-2.954636	-3.431708	1.036544
H	-1.234905	-3.193763	0.748394
H	-2.964201	-1.778754	-2.310468
H	-2.011906	-3.129251	-1.716824
H	-3.735341	-3.049561	-1.361082
H	-4.356627	-0.223456	-1.697291
H	1.168617	1.310172	1.624937
H	-6.123391	2.631436	-1.399417
H	-6.180707	1.059275	-2.201295
H	-7.229188	1.405103	-0.823269
H	-5.260907	2.763562	0.999869
H	-6.136770	1.379045	1.603874
H	-4.380366	1.419517	1.708630
H	1.936658	3.142243	0.354155
H	1.613882	2.284228	-1.146432
H	1.584365	-1.912449	0.633907
H	1.879763	-1.283741	2.243392
H	3.213744	-1.958803	1.300174
H	5.831237	0.506885	0.063349
H	5.209237	-0.829653	1.015236
H	4.964835	-0.632047	-2.054942
H	5.327786	-3.030709	-1.959907
H	5.428607	-2.963939	-0.118537

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	1.431131
O1	C10	1.335989
O2	C10	1.210651
O3	C18	1.216087
C4	C5	1.494231
C4	C6	1.519576
C4	C8	1.510290
C4	C7	1.509258
C5	H23	1.084595
C5	C6	1.524647
C5	C9	1.475590
C6	H24	1.083893
C6	C10	1.470535
C7	H25	1.087364
C7	H27	1.091788
C7	H26	1.091722
C8	H28	1.089035
C8	H30	1.091638
C8	H29	1.091333
C9	H31	1.085576
C9	C11	1.337554
C11	C14	1.498202
C11	C13	1.499097
C12	C16	1.508605
C12	H32	1.092076
C12	C15	1.521712
C13	H34	1.089446
C13	H35	1.092879
C13	H33	1.093005
C14	H38	1.086524
C14	H36	1.091708
C14	H37	1.091882
C15	C18	1.507968
C15	H40	1.092460
C15	H39	1.090137
C16	C17	1.343091
C16	C19	1.481584
C17	C18	1.465613
C17	C20	1.495930
C19	H43	1.087795
C19	H42	1.091357
C19	H41	1.092681
C20	H45	1.091645
C20	C21	1.500073
C20	H44	1.093572
C21	C22	1.327444
C21	H46	1.085994
C22	H48	1.083990
C22	H47	1.082330

Solvation input


CPCM Dielectric	-0.03453644Eh
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	-965.41830631	Eh
Nuclear Repulsion	1780.98391724	Eh
Electronic Energy	-2746.40222355	Eh
One Electron Energy	-4848.08076595	Eh
Two Electron Energy	2101.67854240	Eh
Potential Energy	-1926.42204033	Eh
Kinetic Energy	961.00373402	Eh
Virial Ratio	2.00459371
Dispersion correction	-0.022185321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.38340	18.78298	-1.60042
y	-11.32720	10.01286	-1.31434
z	-1.53809	1.55008	0.01198
μ [Debye]			5.26403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41830631	Eh
Final Single Point Energy	-965.44049163
CPCM Dielectric	-0.03453644	Eh
Nuclear Repulsion	1780.98391724	Eh
Dispersion correction	-0.022185321	Eh

Report data

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