butralin_CONF7_octanol

Title:	butralin_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/279677
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21N3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
butralin_CONF7_octanol
O	-0.562833	3.656720	0.459898
O	1.199731	-2.317220	1.671682
O	1.191764	2.909384	1.400020
O	0.715708	-3.043776	-0.280089
N	1.960272	0.420850	0.844635
N	0.148396	2.737503	0.795245
N	0.714526	-2.187471	0.572644
C	-3.566281	-0.172432	-0.706401
C	-2.119559	0.020185	-0.272424
C	-4.314343	-0.931753	0.395879
C	-3.609732	-0.982354	-2.006721
C	-4.268059	1.162500	-0.948744
C	3.055919	-0.345534	0.236550
C	0.644192	0.301350	0.574121
C	-1.587340	1.241711	0.079868
C	-1.270098	-1.077521	-0.150849
C	-0.261882	1.393855	0.486407
C	0.026379	-0.940692	0.290683
C	2.957311	-0.362590	-1.292343
C	4.352757	0.283054	0.720726
C	3.914669	-1.352926	-1.935990
H	3.055605	-1.372603	0.603739
H	-3.871478	-1.910532	0.590169
H	-4.310583	-0.373446	1.333918
H	-5.355359	-1.094795	0.109163
H	-4.642611	-1.112392	-2.334418
H	-3.068249	-0.478962	-2.808865
H	-3.183798	-1.979595	-1.892009
H	-5.285509	0.982008	-1.298310
H	-4.345665	1.766240	-0.042325
H	-3.762877	1.758748	-1.711398
H	-2.206524	2.125036	0.045896
H	-1.643088	-2.074159	-0.350936
H	2.231107	1.350044	1.128385
H	3.143101	0.647616	-1.668057
H	1.941005	-0.619037	-1.602235
H	5.210301	-0.283175	0.361199
H	4.455202	1.310018	0.362689
H	4.402678	0.291030	1.810221
H	3.732139	-2.366518	-1.573419
H	3.783254	-1.365314	-3.018474
H	4.959978	-1.112148	-1.740410

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	1.209655
O2	N7	1.208364
O3	N6	1.218160
O4	N7	1.208476
N5	C13	1.468862
N5	C14	1.348898
N5	H34	1.008597
N6	C17	1.438436
N7	C18	1.451725
C8	C10	1.533358
C8	C11	1.532545
C8	C12	1.527503
C8	C9	1.522643
C9	C16	1.393314
C9	C15	1.378221
C10	H25	1.092018
C10	H23	1.091735
C10	H24	1.091622
C11	H26	1.091391
C11	H27	1.090891
C11	H28	1.090444
C12	H31	1.091953
C12	H30	1.091843
C12	H29	1.090861
C13	C19	1.532165
C13	C20	1.520309
C13	H22	1.090733
C14	C17	1.422052
C14	C18	1.415874
C15	C17	1.394726
C15	H32	1.079262
C16	C18	1.376418
C16	H33	1.082794
C19	C21	1.520389
C19	H35	1.093707
C19	H36	1.093012
C20	H38	1.092401
C20	H39	1.090667
C20	H37	1.088695
C21	H40	1.091853
C21	H41	1.090502
C21	H42	1.090365

Solvation input


CPCM Dielectric	-0.02288625Eh
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	-1011.22575297	Eh
Nuclear Repulsion	1817.54424827	Eh
Electronic Energy	-2828.77000124	Eh
One Electron Energy	-4985.90389161	Eh
Two Electron Energy	2157.13389037	Eh
Potential Energy	-2018.23427060	Eh
Kinetic Energy	1007.00851763	Eh
Virial Ratio	2.00418788
Dispersion correction	-0.021545095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.60355	3.83102	-0.77253
y	-5.90787	5.52386	-0.38401
z	-13.77999	12.66387	-1.11612
μ [Debye]			3.58563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.22575297	Eh
CPCM Dielectric	-0.02288625	Eh
Nuclear Repulsion	1817.54424827	Eh
Dispersion correction	-0.021545095	Eh

Report data

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