dymron_CONF27_octanol

Title:	dymron_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379554
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF27_octanol
O	1.219062	-0.867323	-2.029116
N	0.462309	-0.920954	0.110965
N	-1.000236	-0.742172	-1.687295
C	1.771111	-0.909467	0.762574
C	2.520757	0.383081	0.444707
C	2.560774	-2.170231	0.408964
C	1.492029	-0.933019	2.269629
C	3.889980	0.410290	0.200654
C	1.833082	1.596953	0.465163
C	0.293165	-0.841332	-1.227147
C	4.553159	1.611929	-0.020933
C	2.490552	2.796704	0.244524
C	3.857858	2.810510	-0.001308
C	-2.171480	-0.522020	-0.943454
C	-2.575171	-1.387182	0.068751
C	-2.982185	0.568092	-1.256616
C	-4.554347	-0.046833	0.479301
C	-3.741668	-1.134400	0.778981
C	-4.157192	0.791519	-0.562060
C	-5.816871	0.225928	1.240542
H	3.437906	-2.270622	1.048339
H	1.935114	-3.047301	0.577419
H	2.895430	-2.185920	-0.625834
H	0.885673	-0.080558	2.582090
H	2.428036	-0.895276	2.825524
H	0.967308	-1.847755	2.553306
H	-0.328485	-0.735916	0.708372
H	4.462167	-0.507389	0.174929
H	0.765813	1.611520	0.652776
H	5.618784	1.605010	-0.212883
H	1.932880	3.724620	0.266368
H	4.373655	3.746569	-0.173287
H	-1.992523	-2.270713	0.298990
H	-2.685522	1.246295	-2.048028
H	-4.029989	-1.815537	1.570890
H	-4.771144	1.644565	-0.827404
H	-6.008882	-0.542337	1.988761
H	-6.682264	0.266717	0.576995
H	-5.768398	1.185698	1.758509
H	-1.045068	-0.487792	-2.663730

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	1.225200
N2	C10	1.351108
N2	H27	1.008211
N2	C4	1.462084
N3	H40	1.010022
N3	C10	1.376392
N3	C14	1.404841
C4	C7	1.532859
C4	C6	1.529096
C4	C5	1.527642
C5	C8	1.391069
C5	C9	1.395278
C6	H23	1.087680
C6	H22	1.090449
C6	H21	1.090064
C7	H24	1.091783
C7	H25	1.089290
C7	H26	1.092038
C8	H28	1.081755
C8	C11	1.390267
C9	C12	1.385767
C9	H29	1.083731
C11	H30	1.082797
C11	C13	1.385794
C12	H31	1.082822
C12	C13	1.389298
C13	H32	1.082511
C14	C15	1.391413
C14	C16	1.394151
C15	H33	1.083105
C15	C18	1.388899
C16	H34	1.083652
C16	C19	1.383101
C17	C20	1.499284
C17	C19	1.394632
C17	C18	1.390344
C18	H35	1.083603
C19	H36	1.083989
C20	H39	1.091695
C20	H38	1.091267
C20	H37	1.089464

Solvation input


CPCM Dielectric	-0.03202037Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-844.71462224	Eh
Nuclear Repulsion	1502.04745797	Eh
Electronic Energy	-2346.76208022	Eh
One Electron Energy	-4127.87496152	Eh
Two Electron Energy	1781.11288130	Eh
Potential Energy	-1685.55370780	Eh
Kinetic Energy	840.83908555	Eh
Virial Ratio	2.00460913
Dispersion correction	-0.018453938	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.33524	1.57401	-1.76123
y	-1.58979	1.91308	0.32329
z	10.53255	-8.86128	1.67126
μ [Debye]			6.22588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.71462224	Eh
Final Single Point Energy	-844.73307618
CPCM Dielectric	-0.03202037	Eh
Nuclear Repulsion	1502.04745797	Eh
Dispersion correction	-0.018453938	Eh

Report data

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