lenacil_CONF2_octanol

Title:	lenacil_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402780
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_CONF2_octanol
O	0.443305	2.187727	0.006254
O	-0.621336	-2.268826	-0.001222
N	-0.142400	-0.029284	0.001666
N	1.537832	-1.650197	-0.001331
C	-1.573668	0.337517	-0.000591
C	-2.302954	-0.089137	-1.273642
C	-2.308246	-0.091070	1.268733
C	-3.727481	0.460741	-1.261510
C	-3.732621	0.459171	1.251334
C	-4.478594	0.029769	-0.006895
C	2.171543	0.612318	0.003556
C	2.490995	-0.690952	-0.000122
C	0.798835	1.019899	0.004246
C	3.381484	1.490928	-0.000731
C	3.956713	-0.943212	-0.007553
C	4.558714	0.480853	0.019376
C	0.195798	-1.367669	-0.000281
H	-1.566138	1.426775	0.000232
H	-2.339679	-1.175654	-1.359319
H	-1.763041	0.286347	-2.147034
H	-1.771969	0.282946	2.144998
H	-2.345591	-1.177765	1.352622
H	-4.255519	0.125120	-2.157166
H	-3.700551	1.554949	-1.310505
H	-3.705677	1.553325	1.301628
H	-4.264455	0.122751	2.144413
H	-5.489156	0.446004	-0.008728
H	-4.591809	-1.060116	-0.007870
H	3.412995	2.132647	-0.884207
H	3.404798	2.156597	0.864853
H	4.254050	-1.544989	0.854481
H	4.246185	-1.508952	-0.896542
H	5.215788	0.634039	-0.834872
H	5.166596	0.617806	0.912056
H	1.787757	-2.629442	-0.004331

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	1.220749
O2	C17	1.216467
N3	C17	1.380455
N3	C13	1.409509
N3	C5	1.477524
N4	C17	1.371451
N4	H35	1.010640
N4	C12	1.352284
C5	H18	1.089284
C5	C7	1.527899
C5	C6	1.527924
C6	H19	1.090508
C6	H20	1.093301
C6	C8	1.527020
C7	H21	1.093308
C7	H22	1.090568
C7	C9	1.527060
C8	H24	1.095635
C8	C10	1.524456
C8	H23	1.092550
C9	H25	1.095641
C9	C10	1.524468
C9	H26	1.092527
C10	H28	1.095750
C10	H27	1.092927
C11	C13	1.431939
C11	C14	1.495303
C11	C12	1.341855
C12	C15	1.487286
C14	C16	1.551298
C14	H29	1.092395
C14	H30	1.092197
C15	C16	1.546315
C15	H32	1.092775
C15	H31	1.092542
C16	H34	1.088648
C16	H33	1.088555

Solvation input


CPCM Dielectric	-0.02725282Eh
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	-766.34137308	Eh
Nuclear Repulsion	1268.04081348	Eh
Electronic Energy	-2034.38218656	Eh
One Electron Energy	-3558.65073241	Eh
Two Electron Energy	1524.26854585	Eh
Potential Energy	-1529.25421291	Eh
Kinetic Energy	762.91283983	Eh
Virial Ratio	2.00449400
Dispersion correction	-0.015832120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.89422	9.94018	2.04596
y	2.24019	-3.41816	-1.17797
z	-0.03308	0.02199	-0.01109
μ [Debye]			6.00085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-766.34137308	Eh
Final Single Point Energy	-766.3572052
CPCM Dielectric	-0.02725282	Eh
Nuclear Repulsion	1268.04081348	Eh
Dispersion correction	-0.015832120	Eh

Report data

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