lenacil_CONF1_water

Title:	lenacil_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402778
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_CONF1_water
O	0.443582	2.192118	0.061097
O	-0.619356	-2.266439	-0.002946
N	-0.138613	-0.026343	0.015200
N	1.540009	-1.649485	0.023427
C	-1.571257	0.338936	-0.000064
C	-2.287556	-0.083181	-1.281917
C	-2.317833	-0.094311	1.260604
C	-3.713258	0.463558	-1.280158
C	-3.743184	0.452300	1.230084
C	-4.475035	0.022792	-0.035891
C	2.171820	0.615373	0.029999
C	2.490907	-0.690369	0.028011
C	0.802829	1.021690	0.039466
C	3.395628	1.478189	0.078829
C	3.959291	-0.928809	0.070565
C	4.521931	0.470933	-0.240887
C	0.199572	-1.364039	0.011190
H	-1.566233	1.427703	0.004671
H	-2.322368	-1.169031	-1.373575
H	-1.742546	0.298400	-2.148716
H	-1.793467	0.279069	2.143601
H	-2.354205	-1.181013	1.341287
H	-4.230709	0.132653	-2.183160
H	-3.687721	1.557843	-1.320324
H	-3.718605	1.546181	1.280693
H	-4.281932	0.113470	2.117531
H	-5.487460	0.433115	-0.046107
H	-4.580500	-1.067605	-0.042029
H	3.369240	2.298979	-0.638925
H	3.521323	1.926757	1.068148
H	4.241045	-1.281948	1.066665
H	4.280909	-1.690416	-0.641033
H	4.767879	0.528260	-1.301290
H	5.433995	0.676761	0.315935
H	1.791502	-2.628437	0.015524

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	1.224511
O2	C17	1.218675
N3	C17	1.379788
N3	C13	1.408998
N3	C5	1.478557
N4	C12	1.350604
N4	H35	1.010771
N4	C17	1.370548
C5	H18	1.088789
C5	C7	1.527862
C5	C6	1.527879
C6	H19	1.090268
C6	H20	1.092694
C6	C8	1.526942
C7	H21	1.092729
C7	H22	1.090300
C7	C9	1.526873
C8	H24	1.095320
C8	C10	1.524067
C8	H23	1.092093
C9	H25	1.095327
C9	C10	1.524066
C9	H26	1.092070
C10	H28	1.095503
C10	H27	1.092462
C11	C13	1.428047
C11	C14	1.498180
C11	C12	1.344166
C12	C15	1.488226
C14	C16	1.544455
C14	H30	1.093510
C14	H29	1.090671
C15	C16	1.540404
C15	H31	1.093759
C15	H32	1.090805
C16	H33	1.090060
C16	H34	1.088245

Solvation input


CPCM Dielectric	-0.03443020Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-766.33452056	Eh
Nuclear Repulsion	1268.92352862	Eh
Electronic Energy	-2035.25804918	Eh
One Electron Energy	-3560.42937936	Eh
Two Electron Energy	1525.17133018	Eh
Potential Energy	-1529.25169811	Eh
Kinetic Energy	762.91717755	Eh
Virial Ratio	2.00447931
Dispersion correction	-0.015844892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95281	10.11809	2.16529
y	2.19803	-3.48847	-1.29044
z	-0.32216	0.33439	0.01223
μ [Debye]			6.40708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-766.33452056	Eh
Final Single Point Energy	-766.35036545
CPCM Dielectric	-0.0344302	Eh
Nuclear Repulsion	1268.92352862	Eh
Dispersion correction	-0.015844892	Eh

Report data

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