Allethrin_RS_CONF231_octanol

Title:	Allethrin_RS_CONF231_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453740
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_CONF231_octanol
O	-0.009437	1.010282	0.727406
O	1.136009	2.295666	-0.689865
O	-2.980416	-1.120397	-1.748864
C	3.719076	1.124360	0.543259
C	3.061484	-0.172230	0.184970
C	2.280169	0.919815	0.926953
C	4.146810	2.100846	-0.526070
C	4.682972	1.086202	1.707421
C	2.707210	-0.536258	-1.210298
C	1.122508	1.508698	0.224338
C	1.791034	-1.450979	-1.544403
C	-1.246390	1.393559	0.111591
C	0.969012	-2.204807	-0.544336
C	1.523261	-1.800198	-2.976525
C	-1.474333	0.711776	-1.232115
C	-2.326520	0.851990	1.014756
C	-3.060043	-0.092408	0.407165
C	-2.566957	-0.295124	-0.963085
C	-2.445352	1.352306	2.405371
C	-4.157103	-0.935639	0.971634
C	-3.586203	-2.219531	1.503274
C	-3.772518	-3.414817	0.957970
H	3.311349	-1.013754	0.824819
H	2.083102	0.702927	1.971657
H	4.130978	3.122859	-0.142779
H	5.174599	1.880921	-0.823001
H	3.537230	2.079508	-1.424938
H	4.765114	2.067542	2.179317
H	4.369224	0.375941	2.474062
H	5.680671	0.793906	1.373644
H	3.252879	-0.042589	-2.008801
H	-1.299284	2.483325	0.045686
H	1.091546	-1.847850	0.476993
H	1.227204	-3.268148	-0.559899
H	-0.094277	-2.148047	-0.794667
H	2.144874	-1.227044	-3.664574
H	0.476076	-1.620087	-3.235261
H	1.706684	-2.862106	-3.162174
H	-0.584742	0.227013	-1.637021
H	-1.819541	1.422730	-1.985965
H	-1.581359	1.046595	3.000306
H	-2.464056	2.444086	2.421424
H	-3.339259	0.984133	2.905338
H	-4.900031	-1.146215	0.199200
H	-4.669464	-0.398614	1.773618
H	-2.954272	-2.123804	2.382059
H	-3.316587	-4.302577	1.378328
H	-4.386446	-3.553951	0.075457

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	1.433939
O1	C10	1.335214
O2	C10	1.206345
O3	C18	1.212218
C4	C8	1.511894
C4	C6	1.503168
C4	C7	1.509949
C4	C5	1.497312
C5	C9	1.484857
C5	H23	1.086279
C5	C6	1.534130
C6	H24	1.085026
C6	C10	1.476696
C7	H25	1.091638
C7	H26	1.092193
C7	H27	1.086281
C8	H28	1.091999
C8	H30	1.091901
C8	H29	1.091168
C9	C11	1.337056
C9	H31	1.085850
C11	C13	1.498036
C11	C14	1.498209
C12	H32	1.093038
C12	C15	1.523920
C12	C16	1.508537
C13	H33	1.088828
C13	H34	1.094349
C13	H35	1.093833
C14	H38	1.093507
C14	H36	1.090101
C14	H37	1.093609
C15	H40	1.092206
C15	H39	1.091016
C15	C18	1.509984
C16	C17	1.341309
C16	C19	1.482649
C17	C18	1.470310
C17	C20	1.494391
C19	H41	1.092653
C19	H42	1.092058
C19	H43	1.088388
C20	C21	1.502314
C20	H45	1.092743
C20	H44	1.092217
C21	C22	1.326943
C21	H46	1.086629
C22	H47	1.082909
C22	H48	1.084018

Solvation input


CPCM Dielectric	-0.02998419Eh
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	-965.42405849	Eh
Nuclear Repulsion	1885.96203325	Eh
Electronic Energy	-2851.38609174	Eh
One Electron Energy	-5058.66405957	Eh
Two Electron Energy	2207.27796784	Eh
Potential Energy	-1926.41419569	Eh
Kinetic Energy	960.99013720	Eh
Virial Ratio	2.00461391
Dispersion correction	-0.026136277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.92991	-10.55925	0.37066
y	-5.85639	6.33880	0.48241
z	3.74659	-1.61763	2.12896
μ [Debye]			5.62799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42405849	Eh
Final Single Point Energy	-965.45019477
CPCM Dielectric	-0.02998419	Eh
Nuclear Repulsion	1885.96203325	Eh
Dispersion correction	-0.026136277	Eh

Report data

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