Allethrin_RS_CONF69_water

Title:	Allethrin_RS_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453858
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_CONF69_water
O	-0.286166	0.328613	0.429311
O	0.813256	-1.585009	0.050472
O	-4.731015	1.040584	1.375493
C	3.007725	0.337144	-1.078539
C	3.408152	0.094958	0.340992
C	1.972357	0.519606	0.020693
C	2.906235	-0.795661	-2.068695
C	3.481189	1.622581	-1.714757
C	3.755742	-1.232383	0.880286
C	0.818078	-0.379891	0.161686
C	4.659966	-1.475779	1.837310
C	-1.547172	-0.339035	0.531995
C	5.480228	-0.440287	2.544539
C	4.921244	-2.880555	2.293458
C	-2.417623	0.339278	1.579005
C	-2.315247	-0.211279	-0.761770
C	-3.545447	0.288038	-0.558155
C	-3.713652	0.618194	0.860888
C	-1.712171	-0.655900	-2.040555
C	-4.636725	0.546869	-1.546180
C	-4.699452	2.006744	-1.889268
C	-5.687368	2.821799	-1.542079
H	3.958846	0.916431	0.784057
H	1.746198	1.551352	0.261265
H	3.861900	-0.906287	-2.584313
H	2.664342	-1.758956	-1.629934
H	2.151168	-0.574923	-2.825719
H	2.804929	1.935818	-2.512508
H	3.543911	2.436315	-0.991477
H	4.472075	1.488629	-2.152847
H	3.245572	-2.090376	0.460437
H	-1.394303	-1.394070	0.767751
H	6.545728	-0.655055	2.428072
H	5.279780	-0.461619	3.619226
H	5.311396	0.577505	2.198626
H	4.298790	-3.606888	1.770747
H	4.732124	-2.983654	3.365295
H	5.967418	-3.157686	2.138168
H	-1.981986	1.283514	1.913633
H	-2.582838	-0.276085	2.463523
H	-0.814870	-0.077042	-2.272612
H	-1.403915	-1.701338	-1.976197
H	-2.397773	-0.551498	-2.878628
H	-5.592420	0.220809	-1.128979
H	-4.466823	-0.038759	-2.451940
H	-3.850361	2.398818	-2.441306
H	-5.672332	3.871160	-1.807006
H	-6.548168	2.470998	-0.984679

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	1.339013
O1	C12	1.430536
O2	C10	1.210248
O3	C18	1.215837
C4	C6	1.521049
C4	C8	1.510394
C4	C5	1.494679
C4	C7	1.507964
C5	C6	1.531151
C5	H23	1.083692
C5	C9	1.474276
C6	H24	1.083292
C6	C10	1.470148
C7	H27	1.091759
C7	H26	1.085800
C7	H25	1.091511
C8	H29	1.090519
C8	H30	1.091660
C8	H28	1.091720
C9	H31	1.082912
C9	C11	1.338939
C11	C14	1.499911
C11	C13	1.498415
C12	C16	1.509996
C12	H32	1.091810
C12	C15	1.521191
C13	H34	1.093429
C13	H35	1.088145
C13	H33	1.093151
C14	H36	1.090062
C14	H38	1.093342
C14	H37	1.093266
C15	H39	1.092400
C15	C18	1.507706
C15	H40	1.090110
C16	C17	1.343193
C16	C19	1.482120
C17	C18	1.466622
C17	C20	1.494682
C19	H41	1.092738
C19	H42	1.091835
C19	H43	1.087803
C20	C21	1.500959
C20	H45	1.091892
C20	H44	1.092577
C21	H46	1.086013
C21	C22	1.326964
C22	H48	1.083851
C22	H47	1.082391

Solvation input


CPCM Dielectric	-0.03708352Eh
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	-965.41575588	Eh
Nuclear Repulsion	1786.83710884	Eh
Electronic Energy	-2752.25286472	Eh
One Electron Energy	-4860.13072891	Eh
Two Electron Energy	2107.87786419	Eh
Potential Energy	-1926.40937561	Eh
Kinetic Energy	960.99361972	Eh
Virial Ratio	2.00460163
Dispersion correction	-0.022322402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.81561	-19.70402	2.11159
y	-1.41327	1.52068	0.10741
z	-5.82594	4.70045	-1.12550
μ [Debye]			6.08818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41575588	Eh
Final Single Point Energy	-965.43807828
CPCM Dielectric	-0.03708352	Eh
Nuclear Repulsion	1786.83710884	Eh
Dispersion correction	-0.022322402	Eh

Report data

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