Allethrin_RR_CONF143_octanol

Title:	Allethrin_RR_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453512
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_CONF143_octanol
O	0.109134	-0.887916	0.121548
O	0.727012	-2.824408	1.037465
O	-4.251791	-0.436255	1.567606
C	2.674297	0.021158	1.745642
C	2.761212	0.226630	0.258837
C	2.353913	-1.124745	0.803917
C	3.935141	-0.125582	2.561752
C	1.561943	0.717760	2.491240
C	4.039670	0.353246	-0.467394
C	1.000320	-1.703198	0.676726
C	4.291422	1.260227	-1.416155
C	-1.221866	-1.378831	-0.064213
C	5.606774	1.287598	-2.132354
C	3.285755	2.296329	-1.847130
C	-2.059756	-1.379351	1.204222
C	-1.920063	-0.427570	-0.996631
C	-3.093867	0.013965	-0.494105
C	-3.284584	-0.567594	0.849871
C	-1.331912	-0.150801	-2.330237
C	-4.029367	0.891521	-1.180309
C	-5.189677	1.363988	-0.712647
C	-6.086256	2.258397	-1.495619
H	1.949419	0.820889	-0.145881
H	3.114640	-1.898526	0.779900
H	4.348249	0.853799	2.812346
H	3.724377	-0.644234	3.499261
H	4.710701	-0.690005	2.045328
H	1.226895	0.124525	3.345194
H	1.920543	1.673396	2.879273
H	0.695029	0.930541	1.867746
H	4.816970	-0.363484	-0.218731
H	-1.176522	-2.372866	-0.520200
H	6.112669	2.247012	-1.993205
H	6.279650	0.499965	-1.792317
H	5.468210	1.168598	-3.210759
H	3.738233	3.032157	-2.512204
H	2.448735	1.850773	-2.390788
H	2.863513	2.842577	-1.002319
H	-1.538879	-0.898661	2.036583
H	-2.344419	-2.378873	1.533444
H	-0.253362	-0.001947	-2.268860
H	-1.764604	0.723245	-2.812184
H	-1.492089	-1.008621	-2.989956
H	-3.739677	1.184280	-2.185476
H	-5.530285	1.101307	0.280801
H	-7.069746	1.801843	-1.632758
H	-6.258735	3.198732	-0.966179
H	-5.680601	2.491871	-2.480272

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	1.329331
O1	C12	1.430757
O2	C10	1.209108
O3	C18	1.211562
C4	C8	1.509471
C4	C6	1.517427
C4	C7	1.509071
C4	C5	1.503450
C5	C6	1.513017
C5	C9	1.475770
C5	H23	1.084411
C6	C10	1.477498
C6	H24	1.085366
C7	H26	1.091945
C7	H27	1.089385
C7	H25	1.092082
C8	H29	1.091972
C8	H28	1.092439
C8	H30	1.088834
C9	H31	1.086154
C9	C11	1.336466
C11	C14	1.506855
C11	C13	1.497946
C12	H32	1.094571
C12	C16	1.503921
C12	C15	1.520193
C13	H35	1.093763
C13	H33	1.093512
C13	H34	1.090300
C14	H38	1.091046
C14	H36	1.090185
C14	H37	1.093017
C15	C18	1.511528
C15	H39	1.093252
C15	H40	1.090167
C16	C19	1.483586
C16	C17	1.351037
C17	C20	1.454696
C17	C18	1.476772
C19	H41	1.090502
C19	H43	1.093957
C19	H42	1.087866
C20	C21	1.337255
C20	H44	1.086273
C21	H45	1.082568
C21	C22	1.488915
C22	H48	1.090233
C22	H46	1.092932
C22	H47	1.092834

Solvation input


CPCM Dielectric	-0.02891467Eh
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	-965.43428098	Eh
Nuclear Repulsion	1796.31460982	Eh
Electronic Energy	-2761.74889080	Eh
One Electron Energy	-4878.66206662	Eh
Two Electron Energy	2116.91317582	Eh
Potential Energy	-1926.42356353	Eh
Kinetic Energy	960.98928255	Eh
Virial Ratio	2.00462544
Dispersion correction	-0.022099175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.36412	-13.96521	1.39890
y	15.53626	-14.25238	1.28388
z	-7.90497	6.15650	-1.74847
μ [Debye]			6.56081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43428098	Eh
Final Single Point Energy	-965.45638016
CPCM Dielectric	-0.02891467	Eh
Nuclear Repulsion	1796.31460982	Eh
Dispersion correction	-0.022099175	Eh

Report data

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