Allethrin_RS_CONF215_water

Title:	Allethrin_RS_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453825
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_CONF215_water
O	0.066620	0.970940	0.865192
O	1.029696	2.619200	-0.288739
O	-2.989046	-0.755253	-1.847181
C	3.715084	1.150208	0.273945
C	2.945032	-0.122040	0.057159
C	2.366960	1.005106	0.912725
C	3.970164	2.101561	-0.871355
C	4.883167	1.071186	1.229781
C	2.323143	-0.457861	-1.249331
C	1.126164	1.646426	0.420941
C	1.361291	-1.369268	-1.430500
C	-1.236646	1.381190	0.427557
C	0.746650	-2.168135	-0.323388
C	0.815257	-1.656945	-2.795918
C	-1.522233	0.993306	-1.018721
C	-2.202607	0.568264	1.251665
C	-2.927998	-0.267346	0.492609
C	-2.544258	-0.112122	-0.915851
C	-2.236574	0.731645	2.724192
C	-3.906653	-1.311215	0.924210
C	-3.180777	-2.612522	1.115784
C	-3.274700	-3.658564	0.304152
H	3.276684	-0.974837	0.641908
H	2.345129	0.805663	1.979902
H	4.897430	1.820337	-1.373701
H	3.185739	2.117841	-1.623090
H	4.095920	3.120613	-0.502880
H	5.096892	2.049026	1.665874
H	4.693386	0.376807	2.049488
H	5.782933	0.735117	0.711016
H	2.693354	0.067903	-2.124421
H	-1.364327	2.450602	0.612360
H	1.146543	-1.928595	0.661314
H	0.896266	-3.238523	-0.495973
H	-0.337795	-2.016241	-0.294294
H	1.278086	-1.036352	-3.562855
H	-0.264513	-1.489398	-2.829096
H	0.971535	-2.704138	-3.067767
H	-0.639769	0.653729	-1.563795
H	-1.945895	1.826775	-1.582317
H	-2.351886	1.785197	2.987579
H	-3.044397	0.168171	3.186598
H	-1.297129	0.399160	3.171360
H	-4.692036	-1.422005	0.173669
H	-4.389216	-1.012952	1.857138
H	-2.510430	-2.653676	1.969909
H	-2.702909	-4.560711	0.481164
H	-3.922616	-3.653700	-0.564924

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	1.434689
O1	C10	1.332769
O2	C10	1.207990
O3	C18	1.216071
C4	C6	1.498844
C4	C8	1.511385
C4	C7	1.510580
C4	C5	1.502861
C5	C9	1.485408
C5	H23	1.085904
C5	C6	1.528600
C6	C10	1.480783
C6	H24	1.085873
C7	H27	1.090897
C7	H25	1.091449
C7	H26	1.086597
C8	H30	1.091622
C8	H28	1.091800
C8	H29	1.090916
C9	H31	1.085940
C9	C11	1.337402
C11	C13	1.497220
C11	C14	1.498425
C12	H32	1.092747
C12	C15	1.524380
C12	C16	1.507675
C13	H33	1.089464
C13	H34	1.094487
C13	H35	1.095417
C14	H36	1.089743
C14	H38	1.093132
C14	H37	1.093195
C15	C18	1.509002
C15	H40	1.091696
C15	H39	1.091403
C16	C19	1.481952
C16	C17	1.341865
C17	C18	1.468029
C17	C20	1.494559
C19	H43	1.092274
C19	H41	1.092081
C19	H42	1.088072
C20	C21	1.502330
C20	H45	1.091871
C20	H44	1.091976
C21	H46	1.086549
C21	C22	1.327318
C22	H47	1.082658
C22	H48	1.084026

Solvation input


CPCM Dielectric	-0.03664183Eh
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	-965.41279009	Eh
Nuclear Repulsion	1911.61559553	Eh
Electronic Energy	-2877.02838562	Eh
One Electron Energy	-5109.95535515	Eh
Two Electron Energy	2232.92696953	Eh
Potential Energy	-1926.39803305	Eh
Kinetic Energy	960.98524295	Eh
Virial Ratio	2.00460730
Dispersion correction	-0.027828132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.57013	-10.09329	0.47684
y	-7.74978	7.74062	-0.00916
z	2.33618	0.09479	2.43097
μ [Debye]			6.29683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41279009	Eh
Final Single Point Energy	-965.44061822
CPCM Dielectric	-0.03664183	Eh
Nuclear Repulsion	1911.61559553	Eh
Dispersion correction	-0.027828132	Eh

Report data

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