Allethrin_RS_CONF17_octanol

Title:	Allethrin_RS_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453713
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_CONF17_octanol
O	-0.061111	1.598438	1.249174
O	0.115087	0.537932	-0.705544
O	-4.068960	1.732206	-1.263255
C	3.148670	1.188540	-0.537930
C	3.017334	-0.063572	0.269243
C	2.083872	1.127813	0.538404
C	2.799359	1.217579	-2.005593
C	4.320913	2.083064	-0.205063
C	2.526456	-1.340396	-0.279405
C	0.641116	1.041720	0.257796
C	2.924968	-2.563277	0.091717
C	-1.488997	1.575999	1.203040
C	3.952221	-2.865695	1.139791
C	2.325504	-3.780707	-0.547325
C	-2.148389	2.364266	0.074856
C	-2.093636	0.195981	1.124087
C	-3.128226	0.157498	0.269426
C	-3.236845	1.443234	-0.428495
C	-1.592440	-0.902669	1.983084
C	-4.059413	-0.976977	0.002732
C	-3.570927	-1.991070	-0.990199
C	-2.377471	-2.024515	-1.569456
H	3.756407	-0.163188	1.055774
H	2.312851	1.676713	1.444375
H	2.481319	2.218648	-2.303177
H	3.688351	0.971599	-2.589936
H	2.017244	0.524203	-2.298961
H	4.111174	3.121053	-0.471328
H	4.567821	2.056021	0.857169
H	5.208881	1.771589	-0.759217
H	1.772729	-1.286356	-1.055561
H	-1.761948	2.005426	2.169927
H	4.472245	-1.989850	1.525317
H	4.710293	-3.548363	0.745202
H	3.495437	-3.378406	1.992654
H	3.087832	-4.373758	-1.060091
H	1.550877	-3.529535	-1.272325
H	1.879927	-4.438148	0.204631
H	-1.464029	2.611247	-0.737782
H	-2.581456	3.303645	0.421865
H	-2.280656	-1.745977	2.010227
H	-0.633500	-1.276882	1.614075
H	-1.424050	-0.558578	3.005408
H	-5.017839	-0.583129	-0.349161
H	-4.294116	-1.497718	0.936846
H	-4.291606	-2.767657	-1.229471
H	-2.125307	-2.812263	-2.268195
H	-1.610928	-1.285056	-1.376653

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	1.336371
O1	C12	1.428807
O2	C10	1.207697
O3	C18	1.213567
C4	C5	1.495514
C4	C6	1.515248
C4	C8	1.511664
C4	C7	1.508939
C5	C6	1.537269
C5	H23	1.083874
C5	C9	1.473857
C6	H24	1.083746
C6	C10	1.472310
C7	H26	1.091911
C7	H25	1.091716
C7	H27	1.085605
C8	H28	1.091929
C8	H29	1.090886
C8	H30	1.092058
C9	C11	1.338649
C9	H31	1.083256
C11	C14	1.499956
C11	C13	1.498387
C12	H32	1.092603
C12	C16	1.508732
C12	C15	1.526094
C13	H33	1.089110
C13	H34	1.093805
C13	H35	1.094943
C14	H37	1.090302
C14	H38	1.093712
C14	H36	1.093518
C15	H39	1.090747
C15	C18	1.512084
C15	H40	1.091052
C16	C17	1.342499
C16	C19	1.481926
C17	C18	1.466973
C17	C20	1.491733
C19	H43	1.091742
C19	H42	1.093512
C19	H41	1.088828
C20	H45	1.094909
C20	C21	1.500971
C20	H44	1.094315
C21	C22	1.327025
C21	H46	1.086148
C22	H48	1.082387
C22	H47	1.082760

Solvation input


CPCM Dielectric	-0.02974046Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42409582	Eh
Nuclear Repulsion	1872.14572348	Eh
Electronic Energy	-2837.56981930	Eh
One Electron Energy	-5031.29478191	Eh
Two Electron Energy	2193.72496261	Eh
Potential Energy	-1926.40426031	Eh
Kinetic Energy	960.98016449	Eh
Virial Ratio	2.00462437
Dispersion correction	-0.024747167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.73542	-17.84449	1.89093
y	-13.78125	13.28243	-0.49882
z	0.72179	1.69195	2.41374
μ [Debye]			7.89620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42409582	Eh
Final Single Point Energy	-965.44884299
CPCM Dielectric	-0.02974046	Eh
Nuclear Repulsion	1872.14572348	Eh
Dispersion correction	-0.024747167	Eh

Report data

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