Allethrin_RR_CONF97_octanol

Title:	Allethrin_RR_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453559
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_RR_CONF97_octanol
O	0.002998	0.562217	-0.765507
O	0.487943	2.680539	-1.305656
O	-4.018596	-1.639060	-1.428706
C	3.017724	0.147467	-1.395839
C	2.706078	0.014257	0.066872
C	2.253078	1.248269	-0.676621
C	4.426229	0.493011	-1.812881
C	2.319967	-0.766367	-2.373669
C	3.747709	0.157276	1.111485
C	0.841601	1.580667	-0.950802
C	4.228043	-0.832232	1.869752
C	-1.392630	0.726079	-1.032860
C	5.268815	-0.568913	2.915921
C	3.790871	-2.260751	1.758685
C	-1.940451	-0.469070	-1.789786
C	-2.169489	0.758548	0.256732
C	-3.206808	-0.108079	0.245914
C	-3.187829	-0.852484	-1.029832
C	-1.772258	1.710669	1.321297
C	-4.191892	-0.268735	1.304284
C	-5.203526	-1.142298	1.340010
C	-6.165301	-1.238246	2.472564
H	1.921797	-0.702143	0.287807
H	2.836924	2.145985	-0.500611
H	5.051110	-0.402765	-1.826953
H	4.437031	0.918661	-2.818394
H	4.899224	1.213315	-1.145969
H	2.141379	-0.264461	-3.327099
H	2.951541	-1.633807	-2.576730
H	1.367428	-1.144187	-2.008232
H	4.144473	1.157045	1.265267
H	-1.557589	1.655531	-1.582870
H	6.183065	-1.132724	2.711755
H	5.532167	0.487089	2.978987
H	4.923929	-0.888217	3.903165
H	4.656430	-2.915488	1.628687
H	3.293718	-2.589060	2.675656
H	3.112969	-2.445555	0.926993
H	-1.243639	-1.310719	-1.757106
H	-2.159365	-0.262255	-2.837365
H	-0.799321	1.437303	1.737835
H	-2.481895	1.750321	2.144528
H	-1.665995	2.718403	0.913761
H	-4.077601	0.397838	2.154162
H	-5.364537	-1.831617	0.521190
H	-5.940874	-0.526120	3.267032
H	-7.187868	-1.057686	2.131789
H	-6.161055	-2.242330	2.903787

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	1.332227
O1	C12	1.430422
O2	C10	1.208600
O3	C18	1.211601
C4	C6	1.521093
C4	C7	1.509043
C4	C5	1.501463
C4	C8	1.509341
C5	C6	1.510224
C5	C9	1.482115
C5	H23	1.084960
C6	H24	1.085242
C6	C10	1.475781
C7	H25	1.092286
C7	H27	1.089648
C7	H26	1.091948
C8	H30	1.087944
C8	H29	1.092049
C8	H28	1.092169
C9	H31	1.086558
C9	C11	1.335970
C11	C14	1.498039
C11	C13	1.499004
C12	C16	1.505859
C12	H32	1.092522
C12	C15	1.517045
C13	H35	1.093413
C13	H33	1.093352
C13	H34	1.090171
C14	H37	1.093519
C14	H38	1.088768
C14	H36	1.093056
C15	H40	1.090008
C15	H39	1.093155
C15	C18	1.510129
C16	C17	1.351736
C16	C19	1.482439
C17	C20	1.454767
C17	C18	1.477169
C19	H43	1.092202
C19	H41	1.093087
C19	H42	1.087597
C20	C21	1.337083
C20	H44	1.086128
C21	C22	1.488924
C21	H45	1.082382
C22	H48	1.092774
C22	H47	1.092874
C22	H46	1.090262

Solvation input


CPCM Dielectric	-0.02782761Eh
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	-965.43416009	Eh
Nuclear Repulsion	1788.49083403	Eh
Electronic Energy	-2753.92499412	Eh
One Electron Energy	-4863.01318813	Eh
Two Electron Energy	2109.08819401	Eh
Potential Energy	-1926.43096445	Eh
Kinetic Energy	960.99680437	Eh
Virial Ratio	2.00461745
Dispersion correction	-0.022051322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.35564	-15.89165	1.46399
y	-6.82553	6.65463	-0.17091
z	11.06227	-9.88996	1.17231
μ [Debye]			4.78694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43416009	Eh
Final Single Point Energy	-965.45621141
CPCM Dielectric	-0.02782761	Eh
Nuclear Repulsion	1788.49083403	Eh
Dispersion correction	-0.022051322	Eh

Report data

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