Allethrin_RS_CONF226_octanol

Title:	Allethrin_RS_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453734
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_CONF226_octanol
O	0.158124	1.013069	0.394071
O	0.595299	2.307836	2.162029
O	-3.508331	0.400483	-2.220619
C	3.233624	0.990807	0.103117
C	2.787164	-0.328080	0.648056
C	2.326822	0.948071	1.327338
C	2.716423	1.499310	-1.220183
C	4.659904	1.406177	0.373610
C	1.881500	-1.274593	-0.056155
C	0.955281	1.492262	1.344294
C	2.206318	-1.952988	-1.159651
C	-1.193967	1.475118	0.289208
C	3.514319	-1.805543	-1.874720
C	1.262021	-2.944109	-1.770126
C	-1.614286	1.494960	-1.173591
C	-2.127703	0.490374	0.950601
C	-3.059525	0.034364	0.099393
C	-2.833611	0.604319	-1.234149
C	-1.967743	0.126257	2.378848
C	-4.149948	-0.942203	0.378824
C	-3.713816	-2.379580	0.375340
C	-2.478963	-2.832045	0.195286
H	3.543208	-0.833002	1.246742
H	2.828986	1.177968	2.260278
H	2.600325	2.585037	-1.199392
H	3.437673	1.268693	-2.006332
H	1.766686	1.063286	-1.517525
H	5.328890	0.984935	-0.380516
H	4.768715	2.492226	0.340648
H	5.008031	1.066848	1.350156
H	0.921171	-1.481377	0.405273
H	-1.288646	2.458921	0.753620
H	4.198570	-1.114816	-1.385494
H	3.362130	-1.459984	-2.900686
H	4.017493	-2.773371	-1.950126
H	1.708344	-3.941607	-1.804827
H	1.026103	-2.676769	-2.803740
H	0.323400	-3.015245	-1.219669
H	-0.836115	1.093912	-1.826789
H	-1.853077	2.497153	-1.532330
H	-2.773908	-0.514186	2.731599
H	-1.029411	-0.411085	2.539326
H	-1.932229	1.017662	3.007728
H	-4.950236	-0.819620	-0.357201
H	-4.615475	-0.725147	1.345220
H	-4.515223	-3.092929	0.544329
H	-2.270847	-3.894455	0.211098
H	-1.635030	-2.175614	0.017420

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	1.432702
O1	C10	1.329665
O2	C10	1.209727
O3	C18	1.212402
C4	C6	1.524084
C4	C8	1.509958
C4	C7	1.509038
C4	C5	1.495242
C5	C6	1.517201
C5	H23	1.088565
C5	C9	1.487289
C6	C10	1.475654
C6	H24	1.084158
C7	H26	1.091520
C7	H25	1.092115
C7	H27	1.086522
C8	H29	1.091984
C8	H30	1.090861
C8	H28	1.092563
C9	H31	1.085314
C9	C11	1.335451
C11	C14	1.498899
C11	C13	1.497975
C12	H32	1.092022
C12	C16	1.509644
C12	C15	1.522118
C13	H34	1.093242
C13	H35	1.093417
C13	H33	1.088414
C14	H37	1.093383
C14	H36	1.093348
C14	H38	1.090446
C15	H40	1.090920
C15	H39	1.092272
C15	C18	1.511179
C16	C19	1.482585
C16	C17	1.341936
C17	C20	1.490231
C17	C18	1.467726
C19	H43	1.091492
C19	H42	1.093141
C19	H41	1.088349
C20	C21	1.502091
C20	H45	1.094418
C20	H44	1.094176
C21	H46	1.086129
C21	C22	1.327406
C22	H47	1.082718
C22	H48	1.083864

Solvation input


CPCM Dielectric	-0.02980129Eh
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	-965.42170760	Eh
Nuclear Repulsion	1896.49343013	Eh
Electronic Energy	-2861.91513773	Eh
One Electron Energy	-5078.95062542	Eh
Two Electron Energy	2217.03548769	Eh
Potential Energy	-1926.40838245	Eh
Kinetic Energy	960.98667485	Eh
Virial Ratio	2.00461508
Dispersion correction	-0.027188623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.87164	-14.58498	1.28666
y	-10.58828	10.02285	-0.56543
z	-3.94411	4.58583	0.64172
μ [Debye]			3.92706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4217076	Eh
Final Single Point Energy	-965.44889622
CPCM Dielectric	-0.02980129	Eh
Nuclear Repulsion	1896.49343013	Eh
Dispersion correction	-0.027188623	Eh

Report data

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