Allethrin_CONF7_octanol

Title:	Allethrin_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453376
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_CONF7_octanol
O	0.440170	0.689538	-0.075126
O	-0.701622	0.401808	1.832843
O	4.670542	2.445044	-0.698353
C	-2.535446	-1.279720	-0.112043
C	-3.184122	0.029640	0.219068
C	-1.760188	0.019041	-0.279743
C	-2.214796	-2.230791	1.013454
C	-2.916108	-1.979095	-1.393138
C	-4.248057	0.629090	-0.625024
C	-0.654289	0.379543	0.626282
C	-5.555684	0.565290	-0.359344
C	1.632235	1.097337	0.602162
C	-6.566175	1.227000	-1.245898
C	-6.125331	-0.151275	0.826496
C	2.314768	2.223894	-0.160076
C	2.640866	-0.023504	0.624124
C	3.837324	0.375460	0.163312
C	3.750251	1.769891	-0.288367
C	2.276547	-1.362727	1.145231
C	5.098392	-0.426849	0.072461
C	5.057667	-1.403586	-1.065282
C	5.212107	-2.715545	-0.937085
H	-3.279197	0.214392	1.285336
H	-1.608564	0.321586	-1.310605
H	-3.054023	-2.913924	1.162383
H	-1.337402	-2.838732	0.781880
H	-2.035330	-1.729664	1.962434
H	-2.134798	-2.679281	-1.695489
H	-3.837345	-2.550205	-1.258505
H	-3.075792	-1.286740	-2.219302
H	-3.927113	1.160886	-1.516411
H	1.394132	1.395864	1.625786
H	-6.102909	1.749392	-2.083059
H	-7.272116	0.497482	-1.651848
H	-7.162695	1.953231	-0.686636
H	-5.382037	-0.710315	1.393177
H	-6.610088	0.550422	1.511161
H	-6.899374	-0.856258	0.512106
H	2.244748	3.191866	0.336342
H	1.890408	2.336553	-1.161019
H	3.150192	-1.988329	1.317572
H	1.631281	-1.887564	0.435458
H	1.718819	-1.281896	2.079767
H	5.939374	0.258328	-0.068813
H	5.279748	-0.957032	1.010301
H	4.888986	-0.979318	-2.051070
H	5.178688	-3.375506	-1.794826
H	5.383573	-3.180273	0.027596

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	1.430398
O1	C10	1.336380
O2	C10	1.207694
O3	C18	1.212788
C4	C6	1.521817
C4	C8	1.508388
C4	C7	1.508011
C4	C5	1.498279
C5	C6	1.508812
C5	C9	1.484517
C5	H23	1.086324
C6	H24	1.084988
C6	C10	1.474400
C7	H26	1.092263
C7	H25	1.092315
C7	H27	1.088071
C8	H28	1.091843
C8	H30	1.089679
C8	H29	1.092232
C9	C11	1.335869
C9	H31	1.086454
C11	C13	1.498309
C11	C14	1.498059
C12	C16	1.508013
C12	H32	1.092528
C12	C15	1.521837
C13	H35	1.093628
C13	H33	1.090113
C13	H34	1.093318
C14	H36	1.089100
C14	H38	1.093154
C14	H37	1.093679
C15	C18	1.511022
C15	H40	1.093005
C15	H39	1.090093
C16	C17	1.342770
C16	C19	1.482498
C17	C18	1.468344
C17	C20	1.497413
C19	H41	1.088272
C19	H43	1.091307
C19	H42	1.093435
C20	H45	1.092487
C20	C21	1.500044
C20	H44	1.093927
C21	H46	1.086386
C21	C22	1.327224
C22	H47	1.082767
C22	H48	1.084427

Solvation input


CPCM Dielectric	-0.02768688Eh
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	-965.42869771	Eh
Nuclear Repulsion	1775.86369582	Eh
Electronic Energy	-2741.29239353	Eh
One Electron Energy	-4837.76237561	Eh
Two Electron Energy	2096.46998208	Eh
Potential Energy	-1926.41271325	Eh
Kinetic Energy	960.98401554	Eh
Virial Ratio	2.00462514
Dispersion correction	-0.022771610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.24512	21.54730	-1.69781
y	-14.71065	13.26520	-1.44545
z	-1.97670	1.90372	-0.07297
μ [Debye]			5.67066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42869771	Eh
Final Single Point Energy	-965.45146932
CPCM Dielectric	-0.02768688	Eh
Nuclear Repulsion	1775.86369582	Eh
Dispersion correction	-0.022771610	Eh

Report data

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