Allethrin_CONF282_octanol

Title:	Allethrin_CONF282_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453349
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_CONF282_octanol
O	0.063906	-0.348694	0.836651
O	-0.189832	-2.547831	1.166508
O	3.885980	2.227164	0.844789
C	-2.918630	-0.229798	1.670749
C	-2.718133	0.011820	0.203484
C	-2.118904	-1.224943	0.848010
C	-2.232602	0.688756	2.653261
C	-4.257383	-0.719134	2.169311
C	-3.788863	-0.164289	-0.798925
C	-0.666389	-1.452828	0.976615
C	-4.106302	0.685772	-1.780991
C	1.491163	-0.419886	0.900684
C	-5.190091	0.352185	-2.762313
C	-3.434844	2.004078	-2.021965
C	2.051857	0.819496	1.581906
C	2.076187	-0.399563	-0.490167
C	2.987695	0.575319	-0.631635
C	3.095639	1.335696	0.619252
C	1.678838	-1.414930	-1.494496
C	3.846289	0.866010	-1.813824
C	5.115446	0.064795	-1.868168
C	5.480289	-0.897503	-1.030302
H	-2.001356	0.794711	-0.016068
H	-2.642817	-2.155177	0.654889
H	-1.339239	1.162988	2.252687
H	-2.916982	1.487911	2.945323
H	-1.951716	0.153100	3.562654
H	-4.719754	-1.448470	1.505254
H	-4.150976	-1.189840	3.148691
H	-4.951758	0.116695	2.278396
H	-4.352556	-1.090665	-0.734687
H	1.795710	-1.332001	1.418882
H	-5.626524	-0.629811	-2.579275
H	-5.995111	1.091274	-2.728223
H	-4.806895	0.362634	-3.786575
H	-4.179672	2.793164	-2.152290
H	-2.769187	2.313987	-1.218169
H	-2.850697	1.977953	-2.946216
H	2.483648	0.614926	2.561881
H	1.283782	1.585281	1.716592
H	0.610308	-1.354670	-1.714933
H	1.865304	-2.421617	-1.113900
H	2.219513	-1.301397	-2.432058
H	3.289714	0.697371	-2.740581
H	4.105572	1.928745	-1.827366
H	5.775791	0.321158	-2.691246
H	6.420261	-1.418412	-1.161849
H	4.873644	-1.203704	-0.186298

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	1.331177
O1	C12	1.430465
O2	C10	1.209214
O3	C18	1.212527
C4	C8	1.510057
C4	C5	1.500482
C4	C6	1.518807
C4	C7	1.509869
C5	C6	1.517917
C5	C9	1.477261
C5	H23	1.083924
C6	C10	1.475897
C6	H24	1.084950
C7	H25	1.087866
C7	H26	1.091936
C7	H27	1.092163
C8	H28	1.089353
C8	H29	1.091820
C8	H30	1.092093
C9	H31	1.086301
C9	C11	1.337096
C11	C13	1.499624
C11	C14	1.498951
C12	H32	1.092352
C12	C16	1.509017
C12	C15	1.521351
C13	H34	1.093376
C13	H35	1.093646
C13	H33	1.090088
C14	H36	1.092891
C14	H38	1.093686
C14	H37	1.088683
C15	H39	1.090249
C15	H40	1.092935
C15	C18	1.510843
C16	C19	1.482408
C16	C17	1.342108
C17	C18	1.467836
C17	C20	1.489717
C19	H42	1.092264
C19	H41	1.092694
C19	H43	1.088229
C20	H45	1.093991
C20	H44	1.094118
C20	C21	1.501885
C21	H46	1.085926
C21	C22	1.327082
C22	H48	1.083568
C22	H47	1.082681

Solvation input


CPCM Dielectric	-0.03103849Eh
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	-965.42741323	Eh
Nuclear Repulsion	1816.01004412	Eh
Electronic Energy	-2781.43745735	Eh
One Electron Energy	-4917.79515458	Eh
Two Electron Energy	2136.35769723	Eh
Potential Energy	-1926.41329812	Eh
Kinetic Energy	960.98588489	Eh
Virial Ratio	2.00462185
Dispersion correction	-0.023299956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.89320	17.18258	-1.71062
y	1.97876	-2.07425	-0.09548
z	-7.50110	6.57002	-0.93108
μ [Debye]			4.95635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42741323	Eh
Final Single Point Energy	-965.45071319
CPCM Dielectric	-0.03103849	Eh
Nuclear Repulsion	1816.01004412	Eh
Dispersion correction	-0.023299956	Eh

Report data

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