Allethrin_CONF285_octanol

Title:	Allethrin_CONF285_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453350
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_CONF285_octanol
O	0.101393	-0.346943	0.719590
O	-0.135396	-2.531038	1.146692
O	3.920796	2.254103	0.891503
C	-2.889355	-0.245264	1.533345
C	-2.687575	-0.041411	0.060039
C	-2.072648	-1.247923	0.733878
C	-2.223179	0.707249	2.496519
C	-4.229092	-0.736687	2.024971
C	-3.774124	-0.252147	-0.925744
C	-0.619304	-1.452074	0.894039
C	-4.349533	0.700100	-1.665879
C	1.523486	-0.387557	0.867281
C	-5.424056	0.366090	-2.655958
C	-3.988918	2.152487	-1.593223
C	2.025640	0.882889	1.537727
C	2.191086	-0.403910	-0.485498
C	3.107046	0.570852	-0.599284
C	3.137976	1.363982	0.635644
C	1.864881	-1.453823	-1.479766
C	4.034863	0.827673	-1.736964
C	5.271000	-0.025018	-1.738363
C	5.562496	-1.001797	-0.888356
H	-1.987994	0.750663	-0.184369
H	-2.581827	-2.190956	0.563902
H	-1.328478	1.176759	2.092999
H	-2.917836	1.509657	2.753774
H	-1.950341	0.203275	3.426259
H	-4.680350	-1.471831	1.359134
H	-4.131809	-1.198936	3.009395
H	-4.928565	0.096934	2.118565
H	-4.120912	-1.274155	-1.052188
H	1.812994	-1.276291	1.432708
H	-6.358757	0.877736	-2.410567
H	-5.148705	0.696176	-3.661508
H	-5.627896	-0.703972	-2.699375
H	-3.520763	2.484219	-2.524548
H	-4.886368	2.763393	-1.466845
H	-3.311424	2.392984	-0.775606
H	2.379596	0.724536	2.556515
H	1.245843	1.647958	1.576475
H	0.808633	-1.420929	-1.757228
H	2.048519	-2.445466	-1.059810
H	2.453199	-1.357022	-2.390128
H	3.515559	0.684434	-2.689611
H	4.338125	1.878702	-1.734454
H	5.973900	0.203774	-2.533958
H	6.484237	-1.561504	-0.984565
H	4.909708	-1.283553	-0.070685

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	1.330846
O1	C12	1.430318
O2	C10	1.209200
O3	C18	1.212677
C4	C8	1.509334
C4	C5	1.500967
C4	C6	1.520356
C4	C7	1.509561
C5	C6	1.512569
C5	C9	1.482149
C5	H23	1.084680
C6	C10	1.476326
C6	H24	1.085111
C7	H25	1.088006
C7	H26	1.092056
C7	H27	1.092175
C8	H28	1.089683
C8	H29	1.091892
C8	H30	1.092221
C9	H31	1.086623
C9	C11	1.336290
C11	C13	1.498806
C11	C14	1.498249
C12	H32	1.092415
C12	C16	1.508631
C12	C15	1.521739
C13	H33	1.093464
C13	H34	1.093575
C13	H35	1.090169
C14	H37	1.092975
C14	H36	1.093884
C14	H38	1.088731
C15	H39	1.090087
C15	H40	1.093122
C15	C18	1.510793
C16	C19	1.482328
C16	C17	1.342420
C17	C18	1.468012
C17	C20	1.490341
C19	H42	1.092448
C19	H41	1.092578
C19	H43	1.088231
C20	H45	1.093909
C20	H44	1.094409
C20	C21	1.501705
C21	H46	1.085995
C21	C22	1.327245
C22	H48	1.083561
C22	H47	1.082652

Solvation input


CPCM Dielectric	-0.03061654Eh
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	-965.42692462	Eh
Nuclear Repulsion	1810.61165862	Eh
Electronic Energy	-2776.03858324	Eh
One Electron Energy	-4907.01519604	Eh
Two Electron Energy	2130.97661281	Eh
Potential Energy	-1926.40935092	Eh
Kinetic Energy	960.98242630	Eh
Virial Ratio	2.00462495
Dispersion correction	-0.023486851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.96191	18.20387	-1.75803
y	2.11657	-2.18257	-0.06600
z	-6.71446	5.76122	-0.95324
μ [Debye]			5.08594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42692462	Eh
Final Single Point Energy	-965.45041147
CPCM Dielectric	-0.03061654	Eh
Nuclear Repulsion	1810.61165862	Eh
Dispersion correction	-0.023486851	Eh

Report data

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