butralin_CONF1_water

Title:	butralin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378566
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butralin_CONF1_water
O	-0.497273	3.589231	0.220944
O	0.399184	-3.246164	-0.086561
O	1.455897	2.907938	-0.265308
O	1.442316	-2.153635	-1.597949
N	2.009196	0.333361	-0.141792
N	0.275695	2.692885	-0.039722
N	0.670228	-2.220491	-0.668373
C	-3.725366	-0.213574	0.109433
C	-2.218865	-0.030257	-0.006512
C	-4.247781	-0.954052	-1.126646
C	-4.451622	1.125219	0.214953
C	-4.030511	-1.037032	1.366008
C	2.967603	-0.600874	0.460344
C	0.670150	0.229193	-0.186548
C	-1.599433	1.199976	-0.013186
C	-1.385663	-1.138138	-0.145933
C	-0.213895	1.344321	-0.093099
C	-0.021110	-1.007537	-0.282039
C	4.328005	0.089412	0.495581
C	2.543511	-1.029518	1.859612
C	4.873897	0.466943	-0.873449
H	3.086704	-1.483854	-0.168441
H	-4.038255	-0.395968	-2.040746
H	-3.807036	-1.946640	-1.231556
H	-5.329165	-1.085442	-1.056193
H	-4.291769	1.750541	-0.665408
H	-5.525054	0.951124	0.299272
H	-4.144899	1.693166	1.095441
H	-5.107540	-1.182057	1.469915
H	-3.570568	-2.025937	1.330433
H	-3.672893	-0.533514	2.265842
H	-2.196598	2.096390	0.052185
H	-1.816838	-2.129484	-0.208477
H	2.333037	1.289269	-0.156450
H	5.020781	-0.599783	0.982391
H	4.270128	0.973257	1.138831
H	2.512375	-0.173024	2.534630
H	1.565954	-1.510906	1.889189
H	3.263599	-1.746624	2.254207
H	5.890760	0.850113	-0.787585
H	4.902323	-0.396790	-1.539814
H	4.280269	1.242029	-1.359948

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	1.211966
O2	N7	1.209948
O3	N6	1.220661
O4	N7	1.210248
N5	C14	1.343837
N5	H34	1.009380
N5	C13	1.467619
N6	C17	1.435678
N7	C18	1.448606
C8	C11	1.526745
C8	C9	1.522036
C8	C12	1.533029
C8	C10	1.532683
C9	C15	1.377394
C9	C16	1.393221
C10	H23	1.091301
C10	H24	1.091097
C10	H25	1.091613
C11	H28	1.091743
C11	H27	1.090722
C11	H26	1.091612
C12	H31	1.091385
C12	H29	1.091705
C12	H30	1.091213
C13	C20	1.523660
C13	H22	1.090509
C13	C19	1.525919
C14	C17	1.426106
C14	C18	1.420021
C15	H32	1.079091
C15	C17	1.395327
C16	C18	1.377529
C16	H33	1.082862
C19	H36	1.094670
C19	C21	1.521437
C19	H35	1.091747
C20	H37	1.090963
C20	H39	1.090171
C20	H38	1.090058
C21	H40	1.090047
C21	H42	1.090795
C21	H41	1.091277

Solvation input


CPCM Dielectric	-0.02707146Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1011.21757111	Eh
Nuclear Repulsion	1815.42606755	Eh
Electronic Energy	-2826.64363866	Eh
One Electron Energy	-4981.67990371	Eh
Two Electron Energy	2155.03626505	Eh
Potential Energy	-2018.22209016	Eh
Kinetic Energy	1007.00451905	Eh
Virial Ratio	2.00418375
Dispersion correction	-0.021362407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.02745	5.11239	-0.91506
y	-4.45910	3.91161	-0.54749
z	6.49784	-5.62281	0.87502
μ [Debye]			3.50616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21757111	Eh
Final Single Point Energy	-1011.23893352
CPCM Dielectric	-0.02707146	Eh
Nuclear Repulsion	1815.42606755	Eh
Dispersion correction	-0.021362407	Eh

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