Allethrin_CONF61_water

Title:	Allethrin_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453455
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_CONF61_water
O	0.354605	0.585272	-0.096135
O	-0.835252	0.467293	1.801594
O	4.664466	1.908513	-0.918640
C	-2.538369	-1.453317	-0.061577
C	-3.265480	-0.164750	0.181834
C	-1.828605	-0.129076	-0.294051
C	-2.183332	-2.309614	1.128442
C	-2.837855	-2.262514	-1.299234
C	-4.317631	0.341514	-0.722312
C	-0.755245	0.332297	0.601646
C	-5.519050	0.806469	-0.364694
C	1.542384	1.020109	0.574407
C	-6.476882	1.320194	-1.397608
C	-6.023982	0.880711	1.044188
C	2.314894	1.977630	-0.320303
C	2.475755	-0.145317	0.803810
C	3.694945	0.090284	0.291881
C	3.701258	1.389281	-0.389108
C	2.020980	-1.340594	1.553363
C	4.912789	-0.775822	0.317066
C	5.094721	-1.475470	-0.998517
C	6.095293	-1.247768	-1.839938
H	-3.391396	0.074577	1.232371
H	-1.675453	0.118207	-1.338827
H	-1.255890	-2.859303	0.953412
H	-2.071478	-1.742487	2.049928
H	-2.972142	-3.045575	1.294880
H	-2.007498	-2.934538	-1.523097
H	-3.727445	-2.876822	-1.146688
H	-3.005705	-1.644965	-2.180287
H	-4.073650	0.342554	-1.780904
H	1.284252	1.483617	1.528834
H	-6.062595	1.272731	-2.404486
H	-7.409058	0.749658	-1.387522
H	-6.750438	2.358951	-1.194626
H	-7.013276	0.423851	1.117523
H	-5.379897	0.387803	1.769385
H	-6.143994	1.921008	1.357152
H	2.341222	2.997057	0.065098
H	1.890164	2.019470	-1.325723
H	1.633072	-1.055464	2.533026
H	2.819195	-2.065475	1.697454
H	1.207004	-1.845391	1.026952
H	5.791818	-0.165474	0.537404
H	4.829121	-1.514186	1.117143
H	4.328866	-2.200250	-1.258458
H	6.171630	-1.775999	-2.781701
H	6.873658	-0.526252	-1.620534

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	1.431618
O1	C10	1.335164
O2	C10	1.210165
O3	C18	1.215638
C4	C5	1.499448
C4	C6	1.520337
C4	C8	1.508737
C4	C7	1.508457
C5	H23	1.084786
C5	C6	1.514051
C5	C9	1.476755
C6	H24	1.084510
C6	C10	1.472155
C7	H26	1.087787
C7	H25	1.092219
C7	H27	1.091587
C8	H30	1.088942
C8	H29	1.091794
C8	H28	1.091432
C9	C11	1.336967
C9	H31	1.086345
C11	C14	1.498471
C11	C13	1.499422
C12	C16	1.510637
C12	H32	1.091972
C12	C15	1.521225
C13	H33	1.089812
C13	H35	1.093184
C13	H34	1.092962
C14	H37	1.087986
C14	H38	1.092963
C14	H36	1.092155
C15	H39	1.090164
C15	C18	1.507612
C15	H40	1.092253
C16	C17	1.343132
C16	C19	1.482342
C17	C18	1.466690
C17	C20	1.494630
C19	H42	1.087824
C19	H41	1.091564
C19	H43	1.092925
C20	H44	1.092596
C20	H45	1.091927
C20	C21	1.501121
C21	C22	1.327020
C21	H46	1.086006
C22	H48	1.083778
C22	H47	1.082485

Solvation input


CPCM Dielectric	-0.03744541Eh
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	-965.41905413	Eh
Nuclear Repulsion	1775.93885533	Eh
Electronic Energy	-2741.35790946	Eh
One Electron Energy	-4838.05003563	Eh
Two Electron Energy	2096.69212616	Eh
Potential Energy	-1926.41969333	Eh
Kinetic Energy	961.00063920	Eh
Virial Ratio	2.00459772
Dispersion correction	-0.022322355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.93249	20.13386	-1.79863
y	-11.09986	9.70616	-1.39370
z	-1.27405	1.53448	0.26043
μ [Debye]			5.82138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41905413	Eh
Final Single Point Energy	-965.44137649
CPCM Dielectric	-0.03744541	Eh
Nuclear Repulsion	1775.93885533	Eh
Dispersion correction	-0.022322355	Eh

Report data

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