butralin_CONF20_water

Title:	butralin_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378557
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_CONF20_water
O	-0.671330	3.581563	0.242546
O	0.499809	-3.186136	-0.030014
O	1.240983	3.010497	-0.491363
O	1.510824	-2.105533	-1.569020
N	1.951794	0.448395	-0.310347
N	0.109406	2.735949	-0.133626
N	0.733331	-2.170805	-0.645128
C	-3.762322	-0.272875	0.123636
C	-2.254454	-0.106143	-0.011867
C	-4.450347	0.358948	-1.091808
C	-4.235051	0.430170	1.401040
C	-4.166536	-1.743218	0.202583
C	2.921346	-0.336048	0.466176
C	0.611725	0.290445	-0.268348
C	-1.691154	1.156021	-0.053781
C	-1.374780	-1.173260	-0.133012
C	-0.321046	1.362412	-0.165425
C	-0.016110	-0.976930	-0.297788
C	4.176634	-0.560050	-0.370802
C	3.209528	0.395279	1.772098
C	5.193976	-1.473331	0.295530
H	2.492609	-1.302341	0.730266
H	-4.231707	1.424430	-1.178602
H	-4.137587	-0.124203	-2.019033
H	-5.533800	0.253339	-1.009445
H	-5.315139	0.318297	1.512899
H	-3.760999	0.004557	2.287041
H	-4.019479	1.499578	1.387071
H	-5.248624	-1.816768	0.317914
H	-3.900781	-2.294992	-0.701078
H	-3.712679	-2.249727	1.056643
H	-2.334348	2.022849	0.005230
H	-1.751190	-2.186390	-0.160189
H	2.238062	1.413214	-0.395356
H	4.633670	0.410747	-0.587177
H	3.889519	-0.986876	-1.333207
H	3.670119	1.367358	1.584286
H	2.291293	0.555656	2.338165
H	3.886837	-0.181127	2.401669
H	4.752118	-2.439182	0.547735
H	6.033299	-1.662536	-0.373787
H	5.601936	-1.045267	1.211305

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	1.210833
O2	N7	1.209874
O3	N6	1.218121
O4	N7	1.209269
N5	C13	1.469139
N5	C14	1.349999
N5	H34	1.009976
N6	C17	1.439758
N7	C18	1.451773
C8	C9	1.523098
C8	C12	1.526935
C8	C11	1.532810
C8	C10	1.532933
C9	C16	1.388251
C9	C15	1.382795
C10	H23	1.091141
C10	H25	1.091699
C10	H24	1.091329
C11	H27	1.091270
C11	H28	1.091009
C11	H26	1.091613
C12	H29	1.090699
C12	H31	1.091767
C12	H30	1.091643
C13	C20	1.524244
C13	H22	1.089624
C13	C19	1.525273
C14	C17	1.424699
C14	C18	1.414667
C15	H32	1.081005
C15	C17	1.390057
C16	H33	1.081136
C16	C18	1.382635
C19	H36	1.091256
C19	C21	1.520876
C19	H35	1.094599
C20	H37	1.091950
C20	H38	1.090554
C20	H39	1.089656
C21	H42	1.090098
C21	H40	1.091657
C21	H41	1.090067

Solvation input


CPCM Dielectric	-0.02773295Eh
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	-1011.21680525	Eh
Nuclear Repulsion	1803.46358025	Eh
Electronic Energy	-2814.68038550	Eh
One Electron Energy	-4957.72716731	Eh
Two Electron Energy	2143.04678181	Eh
Potential Energy	-2018.22066604	Eh
Kinetic Energy	1007.00386079	Eh
Virial Ratio	2.00418364
Dispersion correction	-0.021059414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.25914	3.19092	-1.06823
y	-6.30038	5.95575	-0.34463
z	8.10191	-7.24867	0.85324
μ [Debye]			3.58375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1011.21680525	Eh
Final Single Point Energy	-1011.23786467
CPCM Dielectric	-0.02773295	Eh
Nuclear Repulsion	1803.46358025	Eh
Dispersion correction	-0.021059414	Eh

Report data

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