Allethrin_RS_CONF98_octanol

Title:	Allethrin_RS_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453774
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_CONF98_octanol
O	-0.081055	0.298909	0.289101
O	1.223325	-1.204810	-0.736293
O	-4.466811	0.082229	1.596862
C	3.319052	1.084957	-0.887542
C	3.555533	0.413108	0.417148
C	2.140192	0.868810	0.045954
C	3.439345	0.323154	-2.183792
C	3.762246	2.524180	-1.011864
C	3.911837	-1.021110	0.539480
C	1.090808	-0.132320	-0.197711
C	3.651491	-1.756981	1.622428
C	-1.224665	-0.557843	0.234047
C	2.894092	-1.208048	2.797252
C	4.052479	-3.196136	1.712889
C	-2.082042	-0.354049	1.475085
C	-2.115627	-0.184919	-0.927088
C	-3.373652	0.058804	-0.526856
C	-3.459402	-0.048984	0.935216
C	-1.580024	-0.159996	-2.309720
C	-4.568563	0.438715	-1.340603
C	-4.783143	1.924238	-1.289141
C	-5.789722	2.522487	-0.665228
H	3.983744	1.045792	1.191582
H	1.788398	1.754164	0.562475
H	3.192310	-0.731239	-2.103935
H	2.790001	0.759030	-2.945815
H	4.465049	0.391940	-2.551785
H	3.652103	3.068467	-0.072912
H	4.813327	2.577044	-1.303343
H	3.180886	3.050408	-1.771687
H	4.431367	-1.480900	-0.295757
H	-0.904494	-1.597502	0.135848
H	3.136104	-0.164917	3.005415
H	3.091882	-1.780925	3.704324
H	1.814613	-1.256370	2.622001
H	3.183805	-3.832165	1.904248
H	4.742459	-3.360015	2.545049
H	4.534246	-3.549171	0.800958
H	-1.730770	0.488889	2.074441
H	-2.106119	-1.228519	2.126324
H	-1.137378	-1.123905	-2.569549
H	-2.347591	0.074458	-3.044781
H	-0.788395	0.586535	-2.409143
H	-5.450720	-0.080093	-0.957718
H	-4.434721	0.119476	-2.376585
H	-4.027642	2.525266	-1.787546
H	-5.881830	3.601397	-0.651539
H	-6.559818	1.961087	-0.148683

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	1.340227
O1	C12	1.430000
O2	C10	1.207421
O3	C18	1.212380
C4	C8	1.511039
C4	C5	1.486446
C4	C6	1.519159
C4	C7	1.508336
C5	H23	1.087843
C5	C6	1.532527
C5	C9	1.482868
C6	H24	1.083700
C6	C10	1.470660
C7	H27	1.091888
C7	H26	1.091932
C7	H25	1.085886
C8	H28	1.090876
C8	H29	1.092028
C8	H30	1.091891
C9	H31	1.085790
C9	C11	1.334939
C11	C14	1.496710
C11	C13	1.501730
C12	C15	1.522105
C12	H32	1.092265
C12	C16	1.510338
C13	H33	1.090882
C13	H34	1.090912
C13	H35	1.094679
C14	H37	1.093352
C14	H36	1.093502
C14	H38	1.090115
C15	C18	1.510511
C15	H40	1.090591
C15	H39	1.092321
C16	C19	1.482958
C16	C17	1.342465
C17	C18	1.468545
C17	C20	1.494767
C19	H42	1.088321
C19	H41	1.092047
C19	H43	1.092644
C20	H45	1.092285
C20	C21	1.501823
C20	H44	1.092686
C21	C22	1.326790
C21	H46	1.086473
C22	H47	1.082921
C22	H48	1.083991

Solvation input


CPCM Dielectric	-0.03017074Eh
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	-965.42503564	Eh
Nuclear Repulsion	1821.15167536	Eh
Electronic Energy	-2786.57671100	Eh
One Electron Energy	-4928.84173337	Eh
Two Electron Energy	2142.26502237	Eh
Potential Energy	-1926.42210328	Eh
Kinetic Energy	960.99706764	Eh
Virial Ratio	2.00460768
Dispersion correction	-0.023588930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.42563	-14.77183	1.65379
y	1.11761	-0.70736	0.41025
z	-3.65462	2.88312	-0.77150
μ [Debye]			4.75429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42503564	Eh
Final Single Point Energy	-965.44862457
CPCM Dielectric	-0.03017074	Eh
Nuclear Repulsion	1821.15167536	Eh
Dispersion correction	-0.023588930	Eh

Report data

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