Allethrin_RS_CONF239_octanol

Title:	Allethrin_RS_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453744
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_CONF239_octanol
O	0.360957	0.953177	0.322162
O	0.498607	2.181590	2.184598
O	-3.296020	0.019035	-2.332064
C	3.370938	1.205432	0.104656
C	3.105739	-0.070937	0.836087
C	2.474323	1.221196	1.334970
C	2.825283	1.453742	-1.280132
C	4.723732	1.845976	0.314475
C	2.301084	-1.204993	0.310832
C	1.027125	1.506036	1.330463
C	2.658055	-1.999313	-0.701102
C	-1.051680	1.139587	0.206419
C	3.912111	-1.822543	-1.499787
C	1.799038	-3.155996	-1.114948
C	-1.450853	1.174779	-1.261591
C	-1.802174	-0.035405	0.787707
C	-2.682644	-0.541299	-0.090904
C	-2.588101	0.187770	-1.362227
C	-1.574988	-0.462842	2.189250
C	-3.701608	-1.615900	0.115495
C	-5.014424	-1.011526	0.522361
C	-6.107938	-1.000090	-0.229093
H	3.920415	-0.384373	1.486104
H	2.935214	1.641833	2.221050
H	3.605890	1.249643	-2.015395
H	1.970429	0.835990	-1.539232
H	2.536924	2.499921	-1.402492
H	4.677996	2.924006	0.146698
H	5.101513	1.681939	1.324453
H	5.454918	1.433467	-0.384406
H	1.386512	-1.446675	0.844264
H	-1.349462	2.056564	0.720072
H	3.682300	-1.641568	-2.553348
H	4.514205	-2.735243	-1.470602
H	4.536822	-1.004198	-1.146054
H	0.894725	-3.233765	-0.510811
H	2.342445	-4.101333	-1.032922
H	1.496930	-3.064135	-2.162032
H	-0.633306	0.838496	-1.904356
H	-1.751795	2.164481	-1.605770
H	-0.539511	-0.775013	2.344570
H	-1.760689	0.364078	2.877792
H	-2.216494	-1.293753	2.476138
H	-3.361248	-2.312943	0.884605
H	-3.823282	-2.191591	-0.804584
H	-5.031699	-0.536159	1.499222
H	-7.023483	-0.536067	0.115471
H	-6.132237	-1.455727	-1.212309

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	1.328948
O1	C12	1.429576
O2	C10	1.210476
O3	C18	1.212520
C4	C5	1.494804
C4	C6	1.522445
C4	C8	1.511414
C4	C7	1.508985
C5	C6	1.522228
C5	H23	1.088330
C5	C9	1.486420
C6	C10	1.474970
C6	H24	1.083741
C7	H25	1.091611
C7	H27	1.092068
C7	H26	1.086060
C8	H28	1.091966
C8	H29	1.090726
C8	H30	1.092351
C9	H31	1.086003
C9	C11	1.335059
C11	C14	1.499031
C11	C13	1.497265
C12	H32	1.092410
C12	C16	1.510544
C12	C15	1.521720
C13	H35	1.088614
C13	H34	1.093796
C13	H33	1.093415
C14	H37	1.093472
C14	H38	1.093660
C14	H36	1.090326
C15	H40	1.090200
C15	H39	1.092985
C15	C18	1.509188
C16	C19	1.482781
C16	C17	1.342801
C17	C20	1.495211
C17	C18	1.468585
C19	H42	1.091958
C19	H41	1.092606
C19	H43	1.088231
C20	H44	1.092357
C20	C21	1.501431
C20	H45	1.092140
C21	H46	1.086522
C21	C22	1.326871
C22	H47	1.082712
C22	H48	1.083932

Solvation input


CPCM Dielectric	-0.03071318Eh
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	-965.42199776	Eh
Nuclear Repulsion	1865.44364014	Eh
Electronic Energy	-2830.86563790	Eh
One Electron Energy	-5016.84189679	Eh
Two Electron Energy	2185.97625889	Eh
Potential Energy	-1926.41287737	Eh
Kinetic Energy	960.99087960	Eh
Virial Ratio	2.00461099
Dispersion correction	-0.025727876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.17898	-12.41380	1.76518
y	-8.66759	7.95944	-0.70815
z	-3.12324	3.72496	0.60172
μ [Debye]			5.07049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42199776	Eh
Final Single Point Energy	-965.44772564
CPCM Dielectric	-0.03071318	Eh
Nuclear Repulsion	1865.44364014	Eh
Dispersion correction	-0.025727876	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License