Allethrin_CONF77_octanol

Title:	Allethrin_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453378
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_CONF77_octanol
O	0.344759	0.535712	-0.316611
O	-0.620513	-0.217690	1.560778
O	4.596057	2.341465	-0.781274
C	-2.659353	-1.380362	-0.547085
C	-3.256556	-0.187133	0.137645
C	-1.874895	-0.080269	-0.474737
C	-2.265232	-2.565119	0.300941
C	-3.148644	-1.771810	-1.919804
C	-4.368568	0.595787	-0.439511
C	-0.686548	0.057357	0.386690
C	-5.504517	0.886868	0.201310
C	1.600683	0.759601	0.326554
C	-6.576950	1.706652	-0.448500
C	-5.787959	0.434490	1.609720
C	2.257873	2.020646	-0.213649
C	2.572266	-0.348798	0.006316
C	3.746089	0.132483	-0.432672
C	3.677780	1.596817	-0.511269
C	2.214377	-1.767157	0.244142
C	4.981801	-0.634656	-0.760776
C	5.784628	-1.082090	0.427470
C	5.471168	-0.921186	1.706984
H	-3.256833	-0.259189	1.220738
H	-1.807407	0.457636	-1.414272
H	-2.023135	-2.297534	1.327007
H	-3.093524	-3.275434	0.338983
H	-1.406197	-3.089138	-0.123942
H	-2.404992	-2.389439	-2.427517
H	-4.068372	-2.355981	-1.847502
H	-3.351059	-0.913079	-2.558859
H	-4.237572	0.959223	-1.454584
H	1.458837	0.819836	1.408413
H	-6.302438	2.026957	-1.453754
H	-7.512879	1.145338	-0.516512
H	-6.798677	2.601006	0.140693
H	-5.572068	-0.624389	1.758683
H	-5.193613	0.989052	2.340563
H	-6.834998	0.591030	1.870533
H	2.223641	2.863472	0.476319
H	1.786100	2.337590	-1.147576
H	1.923452	-1.920203	1.285633
H	3.037071	-2.442697	0.018788
H	1.358775	-2.062584	-0.368402
H	4.729325	-1.517847	-1.356167
H	5.626198	-0.031987	-1.407329
H	6.708442	-1.594576	0.175466
H	6.123460	-1.292814	2.487201
H	4.567701	-0.418729	2.031842

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	1.336806
O1	C12	1.428682
O2	C10	1.207681
O3	C18	1.212698
C4	C6	1.520148
C4	C5	1.499767
C4	C8	1.508971
C4	C7	1.509347
C5	C6	1.515064
C5	H23	1.085487
C5	C9	1.477377
C6	C10	1.474166
C6	H24	1.084722
C7	H26	1.091816
C7	H25	1.087669
C7	H27	1.092274
C8	H30	1.089395
C8	H29	1.091963
C8	H28	1.091905
C9	C11	1.336323
C9	H31	1.086103
C11	C14	1.506189
C11	C13	1.498136
C12	C16	1.508335
C12	C15	1.521168
C12	H32	1.092780
C13	H33	1.090178
C13	H34	1.093463
C13	H35	1.093700
C14	H37	1.093123
C14	H38	1.090330
C14	H36	1.090882
C15	H39	1.089763
C15	H40	1.093272
C15	C18	1.511405
C16	C17	1.342461
C16	C19	1.482022
C17	C18	1.468032
C17	C20	1.491019
C19	H41	1.092137
C19	H43	1.092951
C19	H42	1.088101
C20	H44	1.094651
C20	C21	1.502217
C20	H45	1.093841
C21	C22	1.327141
C21	H46	1.086085
C22	H47	1.082742
C22	H48	1.083627

Solvation input


CPCM Dielectric	-0.02925505Eh
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	-965.42839851	Eh
Nuclear Repulsion	1780.04576258	Eh
Electronic Energy	-2745.47416109	Eh
One Electron Energy	-4846.16349226	Eh
Two Electron Energy	2100.68933116	Eh
Potential Energy	-1926.40748065	Eh
Kinetic Energy	960.97908214	Eh
Virial Ratio	2.00462998
Dispersion correction	-0.022790505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.64761	20.95625	-1.69136
y	-10.94496	9.50341	-1.44155
z	0.48605	-0.99423	-0.50819
μ [Debye]			5.79454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42839851	Eh
Final Single Point Energy	-965.45118902
CPCM Dielectric	-0.02925505	Eh
Nuclear Repulsion	1780.04576258	Eh
Dispersion correction	-0.022790505	Eh

Report data

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