Allethrin_RR_CONF140_octanol

Title:	Allethrin_RR_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453510
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_CONF140_octanol
O	0.101111	-0.950961	0.089197
O	0.740996	-2.864469	1.037892
O	-4.254945	-0.497255	1.596740
C	2.650350	0.010983	1.682438
C	2.726514	0.199561	0.192863
C	2.351007	-1.153652	0.754704
C	3.917533	-0.098323	2.495002
C	1.529396	0.694539	2.427230
C	4.007037	0.363728	-0.522291
C	1.003363	-1.750780	0.648217
C	4.285204	1.293930	-1.442161
C	-1.236894	-1.434679	-0.052354
C	5.642994	1.366483	-2.074236
C	3.323507	2.345917	-1.909393
C	-2.049171	-1.408284	1.232151
C	-1.945451	-0.493423	-0.985997
C	-3.115610	-0.050464	-0.476598
C	-3.288892	-0.619239	0.876058
C	-1.337944	-0.197176	-2.305974
C	-4.059421	0.823103	-1.156295
C	-5.205175	1.312469	-0.670572
C	-6.110446	2.205242	-1.445455
H	1.898776	0.771185	-0.210180
H	3.124663	-1.914623	0.739538
H	4.312485	0.892991	2.727702
H	3.720029	-0.605171	3.441647
H	4.702089	-0.656252	1.985404
H	0.652719	0.879726	1.808979
H	1.215261	0.108138	3.293648
H	1.871078	1.663536	2.796921
H	4.794947	-0.336932	-0.260714
H	-1.211593	-2.436632	-0.492312
H	6.086869	2.356729	-1.939041
H	6.332922	0.630712	-1.660374
H	5.583360	1.202242	-3.153776
H	3.564791	3.314694	-1.464517
H	3.390682	2.479340	-2.990749
H	2.283789	2.131134	-1.671255
H	-1.518820	-0.891573	2.036519
H	-2.313350	-2.399514	1.600505
H	-0.431727	0.401302	-2.188240
H	-2.005006	0.345285	-2.971497
H	-1.037240	-1.121405	-2.803929
H	-3.787787	1.101107	-2.170590
H	-5.524722	1.069707	0.334908
H	-5.728870	2.414902	-2.444982
H	-7.103688	1.760696	-1.546766
H	-6.254995	3.157647	-0.929246

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	1.329012
O1	C12	1.429782
O2	C10	1.208713
O3	C18	1.211413
C4	C8	1.509471
C4	C6	1.518773
C4	C7	1.509291
C4	C5	1.503395
C5	C6	1.512566
C5	C9	1.475851
C5	H23	1.083673
C6	C10	1.477852
C6	H24	1.085288
C7	H26	1.091806
C7	H27	1.089267
C7	H25	1.092172
C8	H30	1.091958
C8	H29	1.092349
C8	H28	1.088619
C9	H31	1.086347
C9	C11	1.337465
C11	C14	1.499948
C11	C13	1.499459
C12	H32	1.094583
C12	C16	1.503232
C12	C15	1.520014
C13	H35	1.093589
C13	H33	1.093567
C13	H34	1.090248
C14	H38	1.088051
C14	H37	1.091625
C14	H36	1.093006
C15	C18	1.512052
C15	H39	1.093284
C15	H40	1.089960
C16	C17	1.350915
C16	C19	1.482959
C17	C20	1.454609
C17	C18	1.477569
C19	H43	1.092054
C19	H41	1.092367
C19	H42	1.087270
C20	C21	1.337220
C20	H44	1.086216
C21	C22	1.488960
C21	H45	1.082605
C22	H48	1.092905
C22	H46	1.090235
C22	H47	1.092893

Solvation input


CPCM Dielectric	-0.02925140Eh
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	-965.43541865	Eh
Nuclear Repulsion	1796.14422858	Eh
Electronic Energy	-2761.57964723	Eh
One Electron Energy	-4878.27878155	Eh
Two Electron Energy	2116.69913432	Eh
Potential Energy	-1926.43282737	Eh
Kinetic Energy	960.99740872	Eh
Virial Ratio	2.00461813
Dispersion correction	-0.022137696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.60059	-14.15111	1.44948
y	16.18303	-14.80564	1.37739
z	-7.79613	6.09275	-1.70338
μ [Debye]			6.67660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43541865	Eh
Final Single Point Energy	-965.45755634
CPCM Dielectric	-0.0292514	Eh
Nuclear Repulsion	1796.14422858	Eh
Dispersion correction	-0.022137696	Eh

Report data

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