Allethrin_RS_CONF172_water

Title:	Allethrin_RS_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453804
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_CONF172_water
O	-0.065140	0.749048	0.355743
O	1.295400	0.878782	-1.408536
O	-3.679500	-1.660546	-1.133591
C	3.564091	1.265579	0.716259
C	3.460787	-0.200274	0.490510
C	2.196581	0.607157	0.802233
C	3.914638	2.197946	-0.416204
C	4.121845	1.722401	2.043893
C	3.707372	-0.820328	-0.835343
C	1.147031	0.765240	-0.212868
C	3.116390	-1.930177	-1.283911
C	-1.201876	0.843020	-0.506074
C	2.065876	-2.670115	-0.516654
C	3.457164	-2.509895	-2.622155
C	-1.560333	-0.475125	-1.182738
C	-2.389342	1.183518	0.353225
C	-3.401253	0.320655	0.171366
C	-2.986216	-0.734613	-0.758420
C	-2.350879	2.374634	1.233640
C	-4.751933	0.318267	0.809882
C	-4.747556	-0.532873	2.045991
C	-5.426245	-1.664327	2.187796
H	3.752645	-0.816669	1.337094
H	1.812680	0.483324	1.807696
H	3.481447	3.184955	-0.245619
H	4.998554	2.320822	-0.459601
H	3.588525	1.855534	-1.394001
H	3.759343	2.719520	2.299755
H	3.846266	1.047696	2.855095
H	5.211899	1.765273	2.002948
H	4.449790	-0.340608	-1.467005
H	-1.044221	1.643684	-1.234104
H	2.367739	-3.707373	-0.349977
H	1.133106	-2.711070	-1.086068
H	1.846910	-2.226809	0.452999
H	4.209761	-1.920973	-3.145893
H	2.570203	-2.568738	-3.258171
H	3.834034	-3.531178	-2.524512
H	-0.921582	-1.296149	-0.846494
H	-1.486369	-0.431630	-2.269705
H	-3.334384	2.633798	1.620564
H	-1.694036	2.199140	2.088507
H	-1.947357	3.236674	0.699500
H	-5.495850	-0.053676	0.102187
H	-5.039700	1.339651	1.069671
H	-4.122896	-0.176082	2.859905
H	-5.378038	-2.239509	3.103457
H	-6.055901	-2.055708	1.397098

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	1.429590
O1	C10	1.339007
O2	C10	1.210176
O3	C18	1.216038
C4	C5	1.486728
C4	C6	1.520196
C4	C7	1.508199
C4	C8	1.510757
C5	C6	1.532101
C5	H23	1.087119
C5	C9	1.484304
C6	H24	1.083361
C6	C10	1.468665
C7	H27	1.086132
C7	H26	1.091721
C7	H25	1.091302
C8	H29	1.090513
C8	H30	1.091665
C8	H28	1.091384
C9	C11	1.335005
C9	H31	1.086422
C11	C13	1.496587
C11	C14	1.497697
C12	H32	1.093593
C12	C16	1.504795
C12	C15	1.524425
C13	H33	1.093072
C13	H35	1.088436
C13	H34	1.093604
C14	H38	1.092970
C14	H37	1.093014
C14	H36	1.089740
C15	H40	1.090348
C15	C18	1.510140
C15	H39	1.093226
C16	C17	1.342225
C16	C19	1.481677
C17	C20	1.494003
C17	C18	1.466407
C19	H43	1.091443
C19	H42	1.092263
C19	H41	1.088190
C20	H45	1.092486
C20	H44	1.092056
C20	C21	1.500808
C21	H46	1.086258
C21	C22	1.326995
C22	H47	1.082402
C22	H48	1.083905

Solvation input


CPCM Dielectric	-0.03900805Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41597820	Eh
Nuclear Repulsion	1828.43375463	Eh
Electronic Energy	-2793.84973283	Eh
One Electron Energy	-4943.60801772	Eh
Two Electron Energy	2149.75828490	Eh
Potential Energy	-1926.42188521	Eh
Kinetic Energy	961.00590701	Eh
Virial Ratio	2.00458902
Dispersion correction	-0.023717974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.53867	-12.48418	1.05449
y	0.28610	1.35598	1.64208
z	4.98747	-3.24340	1.74407
μ [Debye]			6.65260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4159782	Eh
Final Single Point Energy	-965.43969617
CPCM Dielectric	-0.03900805	Eh
Nuclear Repulsion	1828.43375463	Eh
Dispersion correction	-0.023717974	Eh

Report data

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