Allethrin_CONF280_water

Title:	Allethrin_CONF280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453435
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_CONF280_water
O	0.082860	0.925046	0.371967
O	-0.615206	3.043248	0.417941
O	4.371055	1.322562	-1.280936
C	-2.402138	0.682931	-1.526458
C	-2.533423	-0.102456	-0.253581
C	-2.163584	1.364275	-0.188963
C	-1.243179	0.371834	-2.442014
C	-3.639639	1.113199	-2.275845
C	-3.840461	-0.526842	0.287425
C	-0.841465	1.868001	0.226091
C	-4.155113	-1.744456	0.741488
C	1.409784	1.330736	0.722494
C	-5.521589	-2.029828	1.288204
C	-3.219895	-2.914689	0.771602
C	2.188137	1.956962	-0.428925
C	2.167390	0.080032	1.076701
C	3.313432	-0.023391	0.385819
C	3.429682	1.103944	-0.543352
C	1.642230	-0.853773	2.100372
C	4.332872	-1.114092	0.475402
C	3.896556	-2.324563	-0.296261
C	3.689791	-3.520806	0.240396
H	-1.712625	-0.787470	-0.075312
H	-2.956975	2.042871	0.106019
H	-0.908328	1.267612	-2.969165
H	-0.387208	-0.057444	-1.925569
H	-1.559672	-0.351044	-3.196340
H	-3.414002	1.959157	-2.927578
H	-4.004796	0.299644	-2.905815
H	-4.452632	1.415045	-1.617093
H	-4.611247	0.237880	0.322799
H	1.365470	1.992399	1.592138
H	-6.015846	-2.818729	0.715334
H	-5.462437	-2.389834	2.318815
H	-6.164491	-1.150040	1.275302
H	-2.276042	-2.738697	0.259686
H	-2.992346	-3.198825	1.802416
H	-3.687275	-3.787670	0.309962
H	2.449634	3.000616	-0.254867
H	1.633022	1.911224	-1.369348
H	0.811535	-1.438007	1.697078
H	1.254294	-0.306525	2.961069
H	2.400416	-1.553614	2.445746
H	5.283125	-0.748453	0.076891
H	4.508296	-1.383738	1.518720
H	3.735969	-2.179439	-1.360531
H	3.370112	-4.361982	-0.361161
H	3.836727	-3.704774	1.298488

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	1.431147
O1	C10	1.328466
O2	C10	1.212108
O3	C18	1.215733
C4	C5	1.501427
C4	C6	1.519878
C4	C7	1.509374
C4	C8	1.509344
C5	C6	1.514020
C5	C9	1.476868
C5	H23	1.083851
C6	C10	1.474452
C6	H24	1.084885
C7	H25	1.091985
C7	H27	1.091663
C7	H26	1.087971
C8	H30	1.089047
C8	H28	1.091473
C8	H29	1.091821
C9	C11	1.337073
C9	H31	1.086353
C11	C14	1.498327
C11	C13	1.499197
C12	C16	1.504556
C12	H32	1.093637
C12	C15	1.524388
C13	H34	1.093281
C13	H35	1.089732
C13	H33	1.093085
C14	H37	1.093201
C14	H36	1.088067
C14	H38	1.092544
C15	H39	1.089904
C15	C18	1.510684
C15	H40	1.092996
C16	C17	1.342172
C16	C19	1.481785
C17	C18	1.465523
C17	C20	1.495631
C19	H42	1.091226
C19	H43	1.088075
C19	H41	1.092717
C20	H45	1.091785
C20	H44	1.093382
C20	C21	1.500358
C21	H46	1.086057
C21	C22	1.327309
C22	H47	1.082424
C22	H48	1.083971

Solvation input


CPCM Dielectric	-0.03781747Eh
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	-965.41760998	Eh
Nuclear Repulsion	1820.79688301	Eh
Electronic Energy	-2786.21449299	Eh
One Electron Energy	-4927.23999423	Eh
Two Electron Energy	2141.02550124	Eh
Potential Energy	-1926.41798980	Eh
Kinetic Energy	961.00037981	Eh
Virial Ratio	2.00459649
Dispersion correction	-0.023315018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.61603	16.97200	-1.64403
y	-17.76637	15.78999	-1.97638
z	0.05284	1.08652	1.13936
μ [Debye]			7.14741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41760998	Eh
Final Single Point Energy	-965.440925
CPCM Dielectric	-0.03781747	Eh
Nuclear Repulsion	1820.79688301	Eh
Dispersion correction	-0.023315018	Eh

Report data

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