Allethrin_RS_CONF23_water

Title:	Allethrin_RS_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453833
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_RS_CONF23_water
O	-0.030189	1.653920	1.270482
O	0.118240	0.865744	-0.814519
O	-4.026290	1.638610	-1.210856
C	3.178800	1.205741	-0.573799
C	2.931871	-0.033529	0.227230
C	2.101721	1.239610	0.485607
C	2.863688	1.270905	-2.048709
C	4.417603	1.996386	-0.219035
C	2.315029	-1.251858	-0.327645
C	0.658620	1.227636	0.205211
C	2.462443	-2.497605	0.140473
C	-1.456405	1.547906	1.275615
C	3.289131	-2.888951	1.326432
C	1.766640	-3.644176	-0.530516
C	-2.216191	2.361628	0.232230
C	-1.952452	0.133162	1.111453
C	-2.971323	0.059015	0.240649
C	-3.187545	1.373449	-0.370215
C	-1.360921	-0.972281	1.900641
C	-3.789449	-1.139736	-0.104153
C	-3.155346	-2.111646	-1.056174
C	-1.924258	-2.059928	-1.549698
H	3.648393	-0.204846	1.022208
H	2.362320	1.758873	1.400309
H	2.574256	2.283610	-2.333930
H	3.762577	1.018160	-2.613723
H	2.077692	0.598021	-2.375882
H	4.632744	1.962085	0.849595
H	5.287184	1.600990	-0.747058
H	4.304540	3.044184	-0.503817
H	1.685548	-1.133206	-1.201627
H	-1.716441	1.885012	2.280990
H	3.805413	-2.058379	1.802727
H	4.041903	-3.626797	1.037880
H	2.664553	-3.368939	2.084072
H	1.134913	-3.316905	-1.356626
H	1.137429	-4.186350	0.179999
H	2.486681	-4.368740	-0.919777
H	-1.580174	2.793653	-0.539927
H	-2.768091	3.187262	0.684363
H	-0.368578	-1.230812	1.519594
H	-1.230391	-0.681384	2.944432
H	-1.970507	-1.873137	1.861342
H	-4.747501	-0.820005	-0.523860
H	-4.049584	-1.683694	0.809662
H	-3.797817	-2.939865	-1.339303
H	-1.568806	-2.826808	-2.225900
H	-1.229406	-1.265128	-1.311392

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	1.430160
O1	C10	1.338274
O2	C10	1.209473
O3	C18	1.216750
C4	C5	1.496132
C4	C6	1.511154
C4	C8	1.511823
C4	C7	1.509603
C5	C6	1.541684
C5	H23	1.083856
C5	C9	1.474010
C6	H24	1.083617
C6	C10	1.470138
C7	H26	1.091385
C7	H25	1.091189
C7	H27	1.085175
C8	H30	1.091680
C8	H28	1.090611
C8	H29	1.091475
C9	C11	1.338936
C9	H31	1.083591
C11	C14	1.499664
C11	C13	1.497686
C12	C15	1.525802
C12	H32	1.091805
C12	C16	1.508149
C13	H35	1.092934
C13	H33	1.087775
C13	H34	1.092861
C14	H36	1.090249
C14	H37	1.093019
C14	H38	1.093150
C15	H40	1.091187
C15	H39	1.089674
C15	C18	1.510949
C16	C17	1.342347
C16	C19	1.481462
C17	C18	1.465484
C17	C20	1.491718
C19	H42	1.091402
C19	H41	1.093974
C19	H43	1.088431
C20	H45	1.094814
C20	C21	1.501013
C20	H44	1.093730
C21	C22	1.327335
C21	H46	1.085761
C22	H48	1.082274
C22	H47	1.082451

Solvation input


CPCM Dielectric	-0.03761685Eh
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	-965.41296209	Eh
Nuclear Repulsion	1898.72605007	Eh
Electronic Energy	-2864.13901216	Eh
One Electron Energy	-5084.56756233	Eh
Two Electron Energy	2220.42855017	Eh
Potential Energy	-1926.40646800	Eh
Kinetic Energy	960.99350591	Eh
Virial Ratio	2.00459884
Dispersion correction	-0.026345999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.80883	-16.82814	1.98069
y	-14.49237	13.72788	-0.76449
z	1.02490	1.67493	2.69982
μ [Debye]			8.73012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41296209	Eh
Final Single Point Energy	-965.43930809
CPCM Dielectric	-0.03761685	Eh
Nuclear Repulsion	1898.72605007	Eh
Dispersion correction	-0.026345999	Eh

Report data

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