Allethrin_RS_CONF170_octanol

Title:	Allethrin_RS_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453714
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_CONF170_octanol
O	-0.137469	0.798469	0.421095
O	1.189191	1.142009	-1.338519
O	-3.607667	-1.566204	-1.403730
C	3.535705	1.168792	0.707059
C	3.324798	-0.263941	0.364253
C	2.132789	0.598396	0.801018
C	3.906680	2.173867	-0.355143
C	4.179196	1.464717	2.042094
C	3.456547	-0.785992	-1.018856
C	1.062802	0.886933	-0.164800
C	2.854171	-1.885518	-1.478153
C	-1.286276	0.971010	-0.412350
C	1.914703	-2.713430	-0.657144
C	3.077720	-2.371233	-2.877141
C	-1.581164	-0.237537	-1.294178
C	-2.481455	1.095270	0.495086
C	-3.440889	0.209800	0.186859
C	-2.977110	-0.661272	-0.899923
C	-2.511249	2.122828	1.561852
C	-4.771690	0.038686	0.833073
C	-4.754688	-0.793904	2.082869
C	-3.685389	-1.299843	2.684265
H	3.609873	-0.969398	1.140344
H	1.774641	0.411544	1.806677
H	3.560341	3.170807	-0.076106
H	4.993906	2.220688	-0.446623
H	3.505466	1.949673	-1.339038
H	3.894107	2.453761	2.406308
H	3.896334	0.736102	2.803196
H	5.267516	1.444521	1.954426
H	4.118192	-0.243945	-1.688123
H	-1.174897	1.886490	-1.001075
H	1.657814	-2.256537	0.297184
H	2.345389	-3.697093	-0.449509
H	0.984864	-2.897735	-1.201262
H	2.140528	-2.381929	-3.440215
H	3.453296	-3.398024	-2.884286
H	3.788694	-1.749102	-3.420864
H	-0.885318	-1.060518	-1.111822
H	-1.537624	-0.008494	-2.359546
H	-1.774486	1.897431	2.336132
H	-2.252055	3.104921	1.160158
H	-3.485545	2.191781	2.041923
H	-5.468160	-0.416042	0.122220
H	-5.206280	1.013977	1.073624
H	-5.734079	-0.974112	2.516002
H	-3.785385	-1.884455	3.589872
H	-2.678944	-1.160884	2.307392

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	1.338562
O1	C12	1.429741
O2	C10	1.207748
O3	C18	1.212570
C4	C6	1.517351
C4	C7	1.508665
C4	C8	1.511281
C4	C5	1.488194
C5	C9	1.484212
C5	H23	1.086855
C5	C6	1.534690
C6	H24	1.083759
C6	C10	1.470010
C7	H25	1.091651
C7	H26	1.092072
C7	H27	1.085949
C8	H29	1.090948
C8	H30	1.092032
C8	H28	1.091850
C9	H31	1.086051
C9	C11	1.335203
C11	C14	1.497685
C11	C13	1.497362
C12	C16	1.505767
C12	H32	1.094123
C12	C15	1.524849
C13	H34	1.093707
C13	H33	1.088800
C13	H35	1.092993
C14	H38	1.090030
C14	H37	1.093347
C14	H36	1.093387
C15	H40	1.090580
C15	C18	1.511176
C15	H39	1.093048
C16	C19	1.481470
C16	C17	1.341482
C17	C20	1.489263
C17	C18	1.467976
C19	H42	1.092267
C19	H41	1.092306
C19	H43	1.088336
C20	H45	1.094498
C20	H44	1.094148
C20	C21	1.501827
C21	H46	1.085949
C21	C22	1.327046
C22	H47	1.082541
C22	H48	1.083639

Solvation input


CPCM Dielectric	-0.03051013Eh
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	-965.42669606	Eh
Nuclear Repulsion	1846.41852293	Eh
Electronic Energy	-2811.84521899	Eh
One Electron Energy	-4979.46478966	Eh
Two Electron Energy	2167.61957067	Eh
Potential Energy	-1926.42723337	Eh
Kinetic Energy	961.00053730	Eh
Virial Ratio	2.00460578
Dispersion correction	-0.024292437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.22680	-13.49438	0.73241
y	-0.73251	2.00990	1.27739
z	5.70003	-3.93342	1.76661
μ [Debye]			5.84562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42669606	Eh
Final Single Point Energy	-965.4509885
CPCM Dielectric	-0.03051013	Eh
Nuclear Repulsion	1846.41852293	Eh
Dispersion correction	-0.024292437	Eh

Report data

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