lenacil_CONF1_octanol

Title:	lenacil_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402781
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_octanol
O	0.439375	2.184704	0.066687
O	-0.619028	-2.272239	-0.003569
N	-0.139825	-0.033459	0.014237
N	1.541562	-1.654240	0.021432
C	-1.571104	0.331952	0.000099
C	-2.286875	-0.087966	-1.282253
C	-2.316973	-0.099636	1.261272
C	-3.710815	0.464251	-1.282230
C	-3.740595	0.452663	1.232548
C	-4.476460	0.035335	-0.035690
C	2.170112	0.611488	0.024841
C	2.491957	-0.692359	0.024587
C	0.797477	1.018058	0.038335
C	3.389992	1.478984	0.076894
C	3.962750	-0.925856	0.072911
C	4.520208	0.475816	-0.240877
C	0.199116	-1.372494	0.009757
H	-1.563528	1.421254	0.005312
H	-2.321986	-1.173534	-1.376361
H	-1.738129	0.295061	-2.146613
H	-1.788927	0.275118	2.142026
H	-2.354089	-1.186121	1.344286
H	-4.231228	0.129543	-2.182585
H	-3.679677	1.558095	-1.330791
H	-3.710647	1.546015	1.291915
H	-4.282232	0.109864	2.117183
H	-5.482189	0.463078	-0.045619
H	-4.601491	-1.052905	-0.042221
H	3.361111	2.300674	-0.640061
H	3.510788	1.927988	1.067038
H	4.244386	-1.274339	1.071204
H	4.292555	-1.687568	-0.635566
H	4.765465	0.532281	-1.301915
H	5.432576	0.686304	0.314543
H	1.795990	-2.632150	0.014751

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	1.220698
O2	C17	1.216174
N3	C17	1.381273
N3	C13	1.408831
N3	C5	1.477256
N4	C12	1.352211
N4	H35	1.010488
N4	C17	1.371743
C5	H18	1.089341
C5	C7	1.527464
C5	C6	1.527444
C6	H19	1.090205
C6	H20	1.093138
C6	C8	1.527268
C7	H21	1.093161
C7	H22	1.090284
C7	C9	1.527272
C8	H24	1.095364
C8	C10	1.524481
C8	H23	1.092473
C9	H25	1.095372
C9	C10	1.524496
C9	H26	1.092456
C10	H28	1.095419
C10	H27	1.092956
C11	C13	1.431645
C11	C14	1.497787
C11	C12	1.342982
C12	C15	1.489996
C14	C16	1.544251
C14	H30	1.093884
C14	H29	1.090886
C15	C16	1.540749
C15	H31	1.094234
C15	H32	1.091291
C16	H33	1.090477
C16	H34	1.088674

Solvation input


CPCM Dielectric	-0.02731620Eh
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	-766.34198334	Eh
Nuclear Repulsion	1268.87954871	Eh
Electronic Energy	-2035.22153205	Eh
One Electron Energy	-3560.30706080	Eh
Two Electron Energy	1525.08552874	Eh
Potential Energy	-1529.25891988	Eh
Kinetic Energy	762.91693654	Eh
Virial Ratio	2.00448941
Dispersion correction	-0.015853839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.93688	9.98506	2.04817
y	2.26900	-3.45036	-1.18136
z	-0.30989	0.31808	0.00820
μ [Debye]			6.00999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-766.34198334	Eh
Final Single Point Energy	-766.35783718
CPCM Dielectric	-0.0273162	Eh
Nuclear Repulsion	1268.87954871	Eh
Dispersion correction	-0.015853839	Eh

Report data

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