lenacil_CONF3_octanol

Title:	lenacil_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402779
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H18N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
lenacil_CONF3_octanol
O	0.117896	1.908851	-0.084982
O	-0.348771	-2.648079	0.046139
N	-0.169738	-0.360324	-0.006355
N	1.709845	-1.750999	0.003436
C	-1.643286	-0.235078	0.009170
C	-2.169631	0.448150	1.270598
C	-2.205455	0.378196	-1.272727
C	-3.696161	0.415450	1.277209
C	-3.731542	0.346797	-1.234570
C	-4.270598	1.040741	0.011158
C	2.037045	0.575563	-0.035351
C	2.527906	-0.673399	-0.017648
C	0.621734	0.798473	-0.046705
C	3.129864	1.596394	-0.103083
C	4.016924	-0.711717	-0.066983
C	4.384240	0.756829	0.222752
C	0.344281	-1.647456	0.015916
H	-2.005428	-1.261651	0.042469
H	-1.834042	1.483717	1.326432
H	-1.779849	-0.066396	2.152893
H	-1.840416	-0.184544	-2.136036
H	-1.871123	1.408397	-1.394765
H	-4.067544	0.936560	2.162739
H	-4.043114	-0.620425	1.360183
H	-4.079856	-0.691753	-1.250563
H	-4.128033	0.819201	-2.136373
H	-5.362382	0.993594	0.027868
H	-4.006079	2.103544	-0.021292
H	3.187557	2.045803	-1.098814
H	2.992931	2.416387	0.603538
H	4.445992	-1.411093	0.652604
H	4.341970	-1.036279	-1.060118
H	5.258441	1.078462	-0.340869
H	4.624367	0.861928	1.281278
H	2.088247	-2.687794	0.021648

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	C13	1.219941
O2	C17	1.217572
N3	C17	1.386153
N3	C13	1.403876
N3	C5	1.478943
N4	H35	1.010497
N4	C17	1.369541
N4	C12	1.353104
C5	H18	1.089086
C5	C7	1.528201
C5	C6	1.528084
C6	C8	1.526895
C6	H19	1.090017
C6	H20	1.093221
C7	H21	1.093267
C7	C9	1.526887
C7	H22	1.089947
C8	H23	1.092540
C8	C10	1.524419
C8	H24	1.095581
C9	H25	1.095520
C9	C10	1.524460
C9	H26	1.092529
C10	H27	1.092929
C10	H28	1.095707
C11	C13	1.432803
C11	C14	1.496976
C11	C12	1.342075
C12	C15	1.490328
C14	H29	1.093973
C14	C16	1.544182
C14	H30	1.091079
C15	H32	1.094218
C15	H31	1.091344
C15	C16	1.541264
C16	H34	1.090497
C16	H33	1.088735

Solvation input


CPCM Dielectric	-0.02721980Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-766.34149234	Eh
Nuclear Repulsion	1270.46168633	Eh
Electronic Energy	-2036.80317867	Eh
One Electron Energy	-3563.50926229	Eh
Two Electron Energy	1526.70608362	Eh
Potential Energy	-1529.25532088	Eh
Kinetic Energy	762.91382855	Eh
Virial Ratio	2.00449286
Dispersion correction	-0.015877847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70912	9.88430	2.17518
y	5.64252	-6.45205	-0.80953
z	0.18832	-0.19611	-0.00780
μ [Debye]			5.89938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-766.34149234	Eh
Final Single Point Energy	-766.35737018
CPCM Dielectric	-0.0272198	Eh
Nuclear Repulsion	1270.46168633	Eh
Dispersion correction	-0.015877847	Eh

Report data

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