Allethrin_CONF120_water

Title:	Allethrin_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453388
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_CONF120_water
O	0.142545	0.303404	0.088182
O	-0.916324	-0.028223	2.037335
O	4.219310	2.233350	-0.810281
C	-2.743629	-1.855319	0.230334
C	-3.422383	-0.554913	0.481080
C	-1.996198	-0.553633	-0.034421
C	-2.375621	-2.728339	1.403736
C	-3.099168	-2.643316	-1.006569
C	-4.521902	-0.051367	-0.383109
C	-0.902693	-0.081429	0.827613
C	-4.696931	1.224660	-0.736199
C	1.314294	0.826079	0.721311
C	-5.849402	1.646303	-1.595526
C	-3.774265	2.329702	-0.323773
C	1.907986	1.943215	-0.125057
C	2.390873	-0.229543	0.791035
C	3.543079	0.204591	0.254529
C	3.354208	1.549984	-0.297267
C	2.119391	-1.538914	1.429976
C	4.852977	-0.504373	0.131359
C	4.994117	-1.094819	-1.242001
C	5.849620	-0.668981	-2.163146
H	-3.503972	-0.292174	1.533435
H	-1.871947	-0.312020	-1.083674
H	-2.237666	-2.170825	2.327139
H	-3.173316	-3.452575	1.579324
H	-1.461395	-3.291313	1.206680
H	-3.305010	-2.004416	-1.864888
H	-2.280889	-3.311304	-1.280419
H	-3.981959	-3.260009	-0.829007
H	-5.245197	-0.786561	-0.725662
H	1.071314	1.174769	1.727236
H	-6.476240	0.804124	-1.887566
H	-6.478454	2.373397	-1.075987
H	-5.498191	2.139127	-2.505678
H	-3.270695	2.755755	-1.195721
H	-4.336475	3.146616	0.134853
H	-3.009432	2.014222	0.383175
H	1.818278	2.927165	0.335378
H	1.432013	1.996418	-1.106795
H	1.745187	-1.401415	2.446622
H	3.005152	-2.169383	1.471243
H	1.347624	-2.085913	0.881839
H	5.669797	0.195580	0.323905
H	4.923557	-1.293802	0.883011
H	4.316083	-1.911228	-1.474080
H	5.894076	-1.125634	-3.143910
H	6.535232	0.148731	-1.972794

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	1.336928
O1	C12	1.430747
O2	C10	1.210968
O3	C18	1.215966
C4	C7	1.508133
C4	C5	1.488165
C4	C8	1.509065
C4	C6	1.524183
C5	C6	1.516492
C5	H23	1.087722
C5	C9	1.486379
C6	H24	1.083857
C6	C10	1.470317
C7	H25	1.087440
C7	H27	1.091595
C7	H26	1.091635
C8	H29	1.091230
C8	H28	1.089622
C8	H30	1.091402
C9	C11	1.335497
C9	H31	1.086742
C11	C14	1.497506
C11	C13	1.498137
C12	H32	1.092021
C12	C15	1.522104
C12	C16	1.509378
C13	H35	1.092978
C13	H34	1.092837
C13	H33	1.089715
C14	H38	1.088243
C14	H37	1.092596
C14	H36	1.093342
C15	C18	1.508590
C15	H40	1.092333
C15	H39	1.090048
C16	C19	1.482026
C16	C17	1.343090
C17	C18	1.466367
C17	C20	1.494535
C19	H42	1.088010
C19	H41	1.092018
C19	H43	1.093292
C20	C21	1.501554
C20	H45	1.092319
C20	H44	1.092796
C21	C22	1.327302
C21	H46	1.086331
C22	H47	1.082777
C22	H48	1.083951

Solvation input


CPCM Dielectric	-0.03576510Eh
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	-965.41732233	Eh
Nuclear Repulsion	1798.31286814	Eh
Electronic Energy	-2763.73019047	Eh
One Electron Energy	-4882.79779541	Eh
Two Electron Energy	2119.06760494	Eh
Potential Energy	-1926.41244459	Eh
Kinetic Energy	960.99512226	Eh
Virial Ratio	2.00460169
Dispersion correction	-0.023122219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.17797	15.61820	-1.55976
y	-8.38299	7.02058	-1.36241
z	-4.30150	4.32157	0.02007
μ [Debye]			5.26430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41732233	Eh
Final Single Point Energy	-965.44044455
CPCM Dielectric	-0.0357651	Eh
Nuclear Repulsion	1798.31286814	Eh
Dispersion correction	-0.023122219	Eh

Report data

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