butralin_CONF18_octanol

Title:	butralin_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/279689
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21N3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
butralin_CONF18_octanol
O	-0.325466	3.473313	0.358618
O	0.323892	-3.295036	-0.610175
O	1.441905	2.595843	1.154082
O	1.186701	-2.640783	1.231765
N	1.981857	0.077310	0.494706
N	0.341570	2.503337	0.637857
N	0.540715	-2.450975	0.227943
C	-3.719694	-0.049402	-0.425798
C	-2.214484	-0.039204	-0.187445
C	-4.232082	-1.448943	-0.759196
C	-4.056419	0.883221	-1.594948
C	-4.432794	0.439189	0.840736
C	2.996085	-0.690206	-0.230154
C	0.647394	0.040521	0.324846
C	-1.559487	1.137850	0.125058
C	-1.428548	-1.183513	-0.223342
C	-0.191378	1.194511	0.364758
C	-0.076455	-1.146463	0.059941
C	3.564264	0.131560	-1.395855
C	4.071942	-1.153525	0.739382
C	4.337156	1.385691	-1.015712
H	2.538393	-1.562724	-0.691272
H	-5.308536	-1.411730	-0.933083
H	-3.772981	-1.854301	-1.663320
H	-4.063067	-2.157257	0.054408
H	-5.132893	0.887515	-1.777540
H	-3.757579	1.914404	-1.399531
H	-3.564171	0.562156	-2.514741
H	-5.515003	0.428516	0.694803
H	-4.207377	-0.199893	1.696517
H	-4.150873	1.460007	1.104381
H	-2.123842	2.058092	0.189624
H	-1.880190	-2.147052	-0.416019
H	2.324092	0.959718	0.844554
H	2.741546	0.395239	-2.066416
H	4.218421	-0.533873	-1.966151
H	4.532676	-0.312661	1.259704
H	3.664663	-1.824041	1.494854
H	4.860071	-1.686903	0.207079
H	5.210890	1.162006	-0.402175
H	4.696800	1.890270	-1.913262
H	3.724049	2.108642	-0.474660

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	N6	1.209862
O2	N7	1.209088
O3	N6	1.218927
O4	N7	1.208712
N5	C13	1.463954
N5	C14	1.345733
N5	H34	1.009040
N6	C17	1.439320
N7	C18	1.452885
C8	C12	1.533408
C8	C11	1.532997
C8	C10	1.527223
C8	C9	1.523999
C9	C16	1.388678
C9	C15	1.382800
C10	H24	1.092030
C10	H25	1.091891
C10	H23	1.091043
C11	H26	1.091858
C11	H28	1.091517
C11	H27	1.091252
C12	H29	1.092056
C12	H30	1.091604
C12	H31	1.091356
C13	C19	1.535248
C13	C20	1.520570
C13	H22	1.087842
C14	C17	1.427174
C14	C18	1.415296
C15	C17	1.390104
C15	H32	1.081439
C16	C18	1.381947
C16	H33	1.081440
C19	C21	1.521419
C19	H35	1.093638
C19	H36	1.093600
C20	H37	1.090900
C20	H39	1.090406
C20	H38	1.089131
C21	H42	1.091465
C21	H40	1.090813
C21	H41	1.090660

Solvation input


CPCM Dielectric	-0.02280900Eh
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	-1011.22526099	Eh
Nuclear Repulsion	1811.16394846	Eh
Electronic Energy	-2822.38920946	Eh
One Electron Energy	-4973.17012958	Eh
Two Electron Energy	2150.78092012	Eh
Potential Energy	-2018.21051595	Eh
Kinetic Energy	1006.98525496	Eh
Virial Ratio	2.00421059
Dispersion correction	-0.021479211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.70647	3.85297	-0.85350
y	0.25785	-0.38442	-0.12657
z	-8.35764	7.47689	-0.88075
μ [Debye]			3.13394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.22526099	Eh
CPCM Dielectric	-0.022809	Eh
Nuclear Repulsion	1811.16394846	Eh
Dispersion correction	-0.021479211	Eh

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