Allethrin_RS_CONF111_octanol

Title:	Allethrin_RS_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453694
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_CONF111_octanol
O	0.198187	0.797807	0.735101
O	0.883964	2.710842	1.650489
O	-3.736012	1.609061	-1.379563
C	2.938882	1.272687	-0.795753
C	2.936562	0.005552	0.003236
C	2.502711	1.311049	0.658857
C	1.930626	1.498077	-1.896070
C	4.278024	1.904890	-1.089566
C	2.045978	-1.137040	-0.301243
C	1.132665	1.682809	1.063972
C	2.115905	-2.347314	0.262501
C	-1.163545	1.102856	1.056862
C	3.060571	-2.718284	1.364334
C	1.216308	-3.458243	-0.189746
C	-1.823119	2.039260	0.051153
C	-1.921896	-0.193477	0.947275
C	-2.925259	-0.116079	0.061011
C	-2.944956	1.220086	-0.547312
C	-1.520024	-1.365814	1.760318
C	-3.870110	-1.193435	-0.342468
C	-3.329737	-2.117782	-1.396204
C	-2.119781	-2.075791	-1.940679
H	3.921739	-0.289363	0.350233
H	3.230775	1.755443	1.328873
H	1.766133	2.567252	-2.044932
H	2.308674	1.092216	-2.836640
H	0.959737	1.041719	-1.715783
H	4.182153	2.983474	-1.230951
H	4.992724	1.738223	-0.282495
H	4.707739	1.487914	-2.003129
H	1.308199	-0.995678	-1.084152
H	-1.218994	1.488703	2.078173
H	2.514208	-3.167654	2.197694
H	3.623959	-1.875732	1.761184
H	3.778591	-3.471558	1.027800
H	1.796394	-4.303012	-0.572567
H	0.528970	-3.141755	-0.974937
H	0.620455	-3.847914	0.640115
H	-1.136615	2.361999	-0.734807
H	-2.223024	2.940908	0.517371
H	-0.581266	-1.784931	1.389824
H	-1.346595	-1.077638	2.799156
H	-2.266233	-2.158233	1.740869
H	-4.801296	-0.752102	-0.710278
H	-4.160645	-1.791432	0.526926
H	-4.024258	-2.886975	-1.720656
H	-1.828569	-2.793680	-2.696867
H	-1.378608	-1.334147	-1.666842

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	1.432096
O1	C10	1.328395
O2	C10	1.209424
O3	C18	1.212317
C4	C8	1.509738
C4	C6	1.519081
C4	C7	1.509330
C4	C5	1.498005
C5	C9	1.480326
C5	H23	1.085337
C5	C6	1.523938
C6	C10	1.476262
C6	H24	1.084659
C7	H27	1.087838
C7	H26	1.091932
C7	H25	1.091949
C8	H29	1.090843
C8	H28	1.092028
C8	H30	1.092301
C9	C11	1.336959
C9	H31	1.085010
C11	C13	1.498015
C11	C14	1.499322
C12	H32	1.093174
C12	C16	1.505850
C12	C15	1.524251
C13	H34	1.088481
C13	H33	1.093131
C13	H35	1.093723
C14	H36	1.093932
C14	H38	1.093414
C14	H37	1.090469
C15	C18	1.512523
C15	H39	1.092328
C15	H40	1.090987
C16	C17	1.340967
C16	C19	1.482199
C17	C18	1.468258
C17	C20	1.488702
C19	H42	1.091928
C19	H41	1.092791
C19	H43	1.088639
C20	H45	1.094467
C20	C21	1.502258
C20	H44	1.094151
C21	C22	1.327483
C21	H46	1.085950
C22	H47	1.082585
C22	H48	1.083679

Solvation input


CPCM Dielectric	-0.03145193Eh
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	-965.42407148	Eh
Nuclear Repulsion	1904.37000860	Eh
Electronic Energy	-2869.79408009	Eh
One Electron Energy	-5094.66127610	Eh
Two Electron Energy	2224.86719601	Eh
Potential Energy	-1926.41592518	Eh
Kinetic Energy	960.99185370	Eh
Virial Ratio	2.00461213
Dispersion correction	-0.027295205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.01257	-12.72931	1.28325
y	-15.88341	13.88825	-1.99516
z	-3.40921	4.26337	0.85416
μ [Debye]			6.40865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42407148	Eh
Final Single Point Energy	-965.45136669
CPCM Dielectric	-0.03145193	Eh
Nuclear Repulsion	1904.3700086	Eh
Dispersion correction	-0.027295205	Eh

Report data

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