naftifine_CONF50_octanol

Title:	naftifine_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436027
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H21N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
naftifine_CONF50_octanol
N	-2.762048	-1.649453	-0.087006
C	-2.610253	-0.267807	0.343648
C	-2.131808	0.635896	-0.767712
C	-0.993418	1.485250	-0.639213
C	-0.596444	2.279511	-1.754026
C	-1.523672	-2.246861	-0.571694
C	-2.829446	0.631624	-1.951494
C	-3.400820	-2.438044	0.944624
C	-0.220205	1.583267	0.546860
C	-1.344458	2.232885	-2.950896
C	-2.445613	1.428930	-3.043450
C	0.547233	3.108098	-1.651143
C	-0.368338	-2.214950	0.387214
C	0.875944	2.398047	0.617625
C	1.271342	3.167658	-0.494549
C	0.780421	-1.598136	0.104274
C	1.960156	-1.465182	0.963198
C	2.972383	-0.587305	0.567482
C	2.119829	-2.154691	2.169129
C	4.098563	-0.388561	1.352082
C	3.245695	-1.958990	2.952294
C	4.239286	-1.073403	2.550428
H	-1.966180	-0.188084	1.227487
H	-3.595342	0.079312	0.670649
H	-1.230656	-1.748897	-1.499543
H	-1.751637	-3.283259	-0.840214
H	-3.695318	-0.011639	-2.050395
H	-3.542803	-3.462316	0.596085
H	-4.387949	-2.027194	1.165720
H	-2.847970	-2.481531	1.894217
H	-0.492405	1.009864	1.421113
H	-1.034245	2.845419	-3.789165
H	-3.025523	1.398072	-3.957007
H	0.839180	3.698816	-2.511554
H	-0.509242	-2.703581	1.347537
H	1.447002	2.449209	1.535811
H	2.144650	3.803620	-0.427232
H	0.866180	-1.104417	-0.860895
H	2.869081	-0.048075	-0.367043
H	1.364018	-2.856122	2.500358
H	4.865790	0.302170	1.025783
H	3.351386	-2.503377	3.882293
H	5.116049	-0.922476	3.167064

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.455146
N1	C6	1.457873
N1	C8	1.447123
C2	H23	1.096520
C2	C3	1.510202
C2	H24	1.094450
C3	C7	1.374066
C3	C4	1.426130
C4	C5	1.425218
C4	C9	1.419237
C5	C10	1.412160
C5	C12	1.416029
C6	H26	1.094619
C6	H25	1.093037
C6	C13	1.501772
C7	C11	1.405487
C7	H27	1.083191
C8	H28	1.091225
C8	H30	1.099664
C8	H29	1.091836
C9	H31	1.080371
C9	C14	1.367632
C10	C11	1.366548
C10	H32	1.083570
C11	H33	1.082513
C12	C15	1.365866
C12	H34	1.083738
C13	C16	1.334227
C13	H35	1.086662
C14	H36	1.082493
C14	C15	1.409103
C15	H37	1.082426
C16	H38	1.087504
C16	C17	1.465333
C17	C18	1.397091
C17	C19	1.398280
C18	C20	1.386859
C18	H39	1.083871
C19	H40	1.083037
C19	C21	1.385359
C20	H41	1.082690
C20	C22	1.387388
C21	C22	1.390318
C21	H42	1.082786
C22	H43	1.082466

Solvation input


CPCM Dielectric	-0.01788143Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.68035013	Eh
Nuclear Repulsion	1693.73107006	Eh
Electronic Energy	-2561.41142019	Eh
One Electron Energy	-4537.83162315	Eh
Two Electron Energy	1976.42020297	Eh
Potential Energy	-1731.29771407	Eh
Kinetic Energy	863.61736394	Eh
Virial Ratio	2.00470461
Dispersion correction	-0.022187050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.89846	4.95977	0.06131
y	-7.27007	7.10709	-0.16298
z	3.94115	-3.52945	0.41171
μ [Debye]			1.13623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68035013	Eh
Final Single Point Energy	-867.70253718
CPCM Dielectric	-0.01788143	Eh
Nuclear Repulsion	1693.73107006	Eh
Dispersion correction	-0.022187050	Eh

Report data

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