Allethrin_RS_CONF86_octanol

Title:	Allethrin_RS_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453770
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_CONF86_octanol
O	-0.343084	0.259183	0.396075
O	0.744709	-1.507185	-0.441276
O	-4.758950	0.611472	1.685110
C	3.016758	0.522571	-1.049440
C	3.314013	0.077296	0.347246
C	1.903260	0.554560	-0.019883
C	3.006741	-0.455122	-2.198176
C	3.533030	1.883588	-1.454555
C	3.603989	-1.320244	0.716543
C	0.751418	-0.361429	-0.059320
C	4.431974	-1.720697	1.688895
C	-1.589174	-0.441808	0.424952
C	5.219010	-0.817632	2.589134
C	4.623873	-3.181859	1.968134
C	-2.411623	-0.001600	1.627215
C	-2.428650	-0.078357	-0.775813
C	-3.658538	0.321087	-0.416632
C	-3.761106	0.350513	1.047497
C	-1.884580	-0.203197	-2.149455
C	-4.788965	0.737436	-1.291626
C	-4.820014	2.208301	-1.592974
C	-3.912399	3.107124	-1.232657
H	3.829403	0.818655	0.947403
H	1.654268	1.540371	0.355016
H	2.325171	-0.117876	-2.981807
H	4.006059	-0.504261	-2.635217
H	2.721546	-1.467321	-1.928175
H	2.920354	2.311935	-2.250640
H	3.532796	2.586714	-0.620460
H	4.557207	1.810766	-1.826334
H	3.102064	-2.095431	0.150855
H	-1.409503	-1.519208	0.440458
H	6.268640	-1.121148	2.610770
H	4.857702	-0.891284	3.618804
H	5.188944	0.232389	2.305055
H	4.009732	-3.811103	1.323990
H	4.371178	-3.417014	3.005906
H	5.667875	-3.477308	1.832392
H	-1.984476	0.888212	2.096497
H	-2.497446	-0.767817	2.398182
H	-1.499476	-1.209229	-2.327638
H	-2.632505	0.017858	-2.908709
H	-1.049410	0.485629	-2.299264
H	-5.737157	0.460256	-0.820351
H	-4.768193	0.187064	-2.236882
H	-5.682766	2.534346	-2.166217
H	-4.027004	4.148715	-1.504739
H	-3.028150	2.852488	-0.660220

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	1.338088
O1	C12	1.430022
O2	C10	1.207763
O3	C18	1.212577
C4	C6	1.516868
C4	C5	1.495781
C4	C7	1.508502
C4	C8	1.510967
C5	C6	1.533880
C5	H23	1.084172
C5	C9	1.474308
C6	H24	1.083683
C6	C10	1.472186
C7	H26	1.091813
C7	H25	1.091948
C7	H27	1.085718
C8	H30	1.091999
C8	H28	1.092064
C8	H29	1.090917
C9	C11	1.338428
C9	H31	1.082980
C11	C14	1.499931
C11	C13	1.498460
C12	H32	1.092389
C12	C15	1.521723
C12	C16	1.509521
C13	H34	1.093704
C13	H33	1.092846
C13	H35	1.088186
C14	H38	1.093461
C14	H37	1.093674
C14	H36	1.089972
C15	H40	1.090341
C15	C18	1.510351
C15	H39	1.092907
C16	C17	1.342085
C16	C19	1.482730
C17	C18	1.468012
C17	C20	1.488901
C19	H41	1.091858
C19	H42	1.088450
C19	H43	1.092901
C20	C21	1.501738
C20	H44	1.094530
C20	H45	1.094006
C21	C22	1.327206
C21	H46	1.085935
C22	H48	1.083707
C22	H47	1.082624

Solvation input


CPCM Dielectric	-0.02916739Eh
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	-965.42698021	Eh
Nuclear Repulsion	1800.95511622	Eh
Electronic Energy	-2766.38209643	Eh
One Electron Energy	-4888.26992706	Eh
Two Electron Energy	2121.88783062	Eh
Potential Energy	-1926.41940099	Eh
Kinetic Energy	960.99242078	Eh
Virial Ratio	2.00461456
Dispersion correction	-0.022720200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.70028	-20.92823	1.77205
y	0.07586	0.23467	0.31053
z	-5.52885	4.53296	-0.99589
μ [Debye]			5.22672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42698021	Eh
Final Single Point Energy	-965.44970041
CPCM Dielectric	-0.02916739	Eh
Nuclear Repulsion	1800.95511622	Eh
Dispersion correction	-0.022720200	Eh

Report data

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