Allethrin_CONF60_water

Title:	Allethrin_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453454
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_CONF60_water
O	0.358702	0.673624	-0.101988
O	-0.847703	0.564524	1.786259
O	4.704781	1.861267	-0.909173
C	-2.464257	-1.397494	-0.140631
C	-3.251121	-0.157129	0.170394
C	-1.825635	-0.029448	-0.317998
C	-2.051709	-2.288516	1.004714
C	-2.738174	-2.164734	-1.410437
C	-4.343338	0.326433	-0.697368
C	-0.758369	0.430024	0.587070
C	-5.556272	0.732211	-0.307453
C	1.550228	1.081387	0.579502
C	-6.560802	1.207630	-1.314340
C	-6.043332	0.752953	1.109090
C	2.357703	2.009414	-0.315617
C	2.449338	-0.107002	0.827953
C	3.678582	0.089557	0.323978
C	3.725992	1.378889	-0.373324
C	1.958386	-1.285556	1.580664
C	4.867489	-0.814972	0.363962
C	4.998972	-1.570447	-0.926472
C	5.981682	-1.400089	-1.801975
H	-3.375772	0.025781	1.232378
H	-1.693771	0.270671	-1.351953
H	-1.105902	-2.790442	0.789242
H	-1.944888	-1.757849	1.948516
H	-2.805768	-3.063794	1.153020
H	-1.882025	-2.791659	-1.665628
H	-3.600854	-2.821465	-1.281439
H	-2.935577	-1.517898	-2.263842
H	-4.124275	0.356822	-1.760917
H	1.293752	1.560142	1.526817
H	-6.171908	1.174965	-2.331850
H	-7.469076	0.600352	-1.279972
H	-6.870089	2.234755	-1.103885
H	-5.294641	0.450984	1.839147
H	-6.391118	1.753089	1.380535
H	-6.903686	0.088608	1.225200
H	2.414008	3.029429	0.065104
H	1.939983	2.060208	-1.323529
H	1.139141	-1.775438	1.048409
H	1.566296	-0.985972	2.554290
H	2.737961	-2.027933	1.737554
H	5.770193	-0.226685	0.544191
H	4.774788	-1.518575	1.193844
H	4.208785	-2.284950	-1.138017
H	6.022135	-1.967901	-2.722643
H	6.784019	-0.691980	-1.629843

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	1.431933
O1	C10	1.334912
O2	C10	1.210010
O3	C18	1.215669
C4	C5	1.501465
C4	C6	1.520147
C4	C8	1.508673
C4	C7	1.508619
C5	H23	1.084806
C5	C6	1.512230
C5	C9	1.476408
C6	H24	1.084676
C6	C10	1.472861
C7	H26	1.088017
C7	H25	1.092204
C7	H27	1.091630
C8	H30	1.088882
C8	H29	1.091858
C8	H28	1.091398
C9	C11	1.337123
C9	H31	1.086300
C11	C14	1.498083
C11	C13	1.499642
C12	C16	1.510760
C12	H32	1.091967
C12	C15	1.521344
C13	H35	1.093131
C13	H33	1.089785
C13	H34	1.093128
C14	H38	1.093181
C14	H37	1.093119
C14	H36	1.088442
C15	H39	1.090206
C15	C18	1.507683
C15	H40	1.092226
C16	C17	1.343007
C16	C19	1.482092
C17	C18	1.466579
C17	C20	1.494413
C19	H43	1.087876
C19	H42	1.091528
C19	H41	1.092905
C20	H44	1.092446
C20	H45	1.091950
C20	C21	1.501083
C21	C22	1.327120
C21	H46	1.086122
C22	H48	1.083878
C22	H47	1.082440

Solvation input


CPCM Dielectric	-0.03757073Eh
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	-965.41892428	Eh
Nuclear Repulsion	1779.09859858	Eh
Electronic Energy	-2744.51752286	Eh
One Electron Energy	-4844.33402805	Eh
Two Electron Energy	2099.81650519	Eh
Potential Energy	-1926.41619785	Eh
Kinetic Energy	960.99727357	Eh
Virial Ratio	2.00460111
Dispersion correction	-0.022486105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.97309	20.18006	-1.79303
y	-11.65771	10.27016	-1.38755
z	-1.34730	1.60768	0.26038
μ [Debye]			5.80069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41892428	Eh
Final Single Point Energy	-965.44141038
CPCM Dielectric	-0.03757073	Eh
Nuclear Repulsion	1779.09859858	Eh
Dispersion correction	-0.022486105	Eh

Report data

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