Allethrin_RS_CONF35_water

Title:	Allethrin_RS_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453848
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_CONF35_water
O	0.095023	1.574454	1.336408
O	0.175728	0.756795	-0.744513
O	-3.910425	1.600594	-1.074441
C	3.231411	1.287399	-0.639427
C	3.042355	-0.018608	0.052217
C	2.198953	1.203834	0.464888
C	2.840982	1.480159	-2.083576
C	4.467823	2.074064	-0.267338
C	2.431463	-1.200850	-0.596761
C	0.748260	1.153852	0.244477
C	2.128966	-2.338197	0.037879
C	-1.327846	1.442409	1.399517
C	2.335128	-2.546963	1.508043
C	1.557582	-3.512216	-0.696460
C	-2.131414	2.295776	0.422984
C	-1.798232	0.029377	1.168157
C	-2.819277	-0.021029	0.298923
C	-3.073844	1.317037	-0.237231
C	-1.146387	-1.111104	1.853873
C	-3.520888	-1.246275	-0.193752
C	-2.713357	-1.893233	-1.280987
C	-2.149163	-3.091494	-1.187831
H	3.791375	-0.252053	0.802019
H	2.486671	1.656591	1.406207
H	2.606738	2.528870	-2.274158
H	3.684554	1.213718	-2.723024
H	1.988201	0.889373	-2.403468
H	5.315236	1.764760	-0.881944
H	4.313857	3.142842	-0.426954
H	4.744788	1.928165	0.777487
H	2.246432	-1.148430	-1.664577
H	-1.550475	1.724452	2.430347
H	2.469348	-1.617765	2.059705
H	3.213341	-3.172516	1.691094
H	1.485085	-3.074480	1.946270
H	1.436525	-3.315156	-1.761336
H	0.581589	-3.785754	-0.287071
H	2.195292	-4.393234	-0.585165
H	-1.517566	2.800100	-0.323908
H	-2.703966	3.070482	0.935864
H	-1.812731	-1.967981	1.940759
H	-0.274507	-1.439632	1.280647
H	-0.794783	-0.837436	2.848700
H	-4.508346	-0.974794	-0.576045
H	-3.676620	-1.952110	0.624483
H	-2.577813	-1.306526	-2.184839
H	-1.560877	-3.502303	-1.998532
H	-2.258234	-3.706775	-0.302030

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	1.340126
O1	C12	1.430376
O2	C10	1.209772
O3	C18	1.217043
C4	C5	1.489889
C4	C6	1.514089
C4	C8	1.511955
C4	C7	1.508363
C5	C6	1.541424
C5	H23	1.085233
C5	C9	1.480560
C6	C10	1.468193
C6	H24	1.083445
C7	H26	1.091558
C7	H25	1.091323
C7	H27	1.085631
C8	H29	1.091544
C8	H30	1.090713
C8	H28	1.091567
C9	C11	1.337098
C9	H31	1.084996
C11	C13	1.499156
C11	C14	1.498017
C12	C15	1.525639
C12	H32	1.091660
C12	C16	1.507133
C13	H33	1.088924
C13	H35	1.092195
C13	H34	1.093655
C14	H38	1.093276
C14	H36	1.089701
C14	H37	1.093154
C15	H40	1.091344
C15	H39	1.090413
C15	C18	1.510625
C16	C17	1.341880
C16	C19	1.481825
C17	C18	1.463792
C17	C20	1.495398
C19	H43	1.090046
C19	H41	1.088945
C19	H42	1.093935
C20	H45	1.091771
C20	H44	1.093125
C20	C21	1.500913
C21	H46	1.086069
C21	C22	1.327713
C22	H48	1.084025
C22	H47	1.082627

Solvation input


CPCM Dielectric	-0.03932585Eh
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	-965.41210668	Eh
Nuclear Repulsion	1918.32755744	Eh
Electronic Energy	-2883.73966411	Eh
One Electron Energy	-5123.90397334	Eh
Two Electron Energy	2240.16430923	Eh
Potential Energy	-1926.41971453	Eh
Kinetic Energy	961.00760786	Eh
Virial Ratio	2.00458321
Dispersion correction	-0.027410533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.03031	-14.92609	2.10423
y	-13.94138	13.24968	-0.69170
z	0.65730	1.87586	2.53316
μ [Debye]			8.55311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41210668	Eh
Final Single Point Energy	-965.43951721
CPCM Dielectric	-0.03932585	Eh
Nuclear Repulsion	1918.32755744	Eh
Dispersion correction	-0.027410533	Eh

Report data

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