naftifine_CONF167_octanol

Title:	naftifine_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436053
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_CONF167_octanol
N	-2.037838	-1.499483	0.143124
C	-1.813523	-0.111252	0.496367
C	-1.450346	0.766759	-0.677666
C	-1.381208	2.182249	-0.507240
C	-1.022526	3.001130	-1.612881
C	-1.726292	-2.400769	1.231580
C	-1.148514	0.231282	-1.903187
C	-3.383146	-1.702867	-0.353017
C	-1.645542	2.814931	0.732341
C	-0.730274	2.401398	-2.860181
C	-0.789019	1.045036	-2.996566
C	-0.957255	4.403900	-1.446776
C	-0.263402	-2.590844	1.484240
C	-1.570050	4.175624	0.863873
C	-1.225900	4.982263	-0.237125
C	0.720581	-2.171967	0.687758
C	2.159265	-2.337857	0.914443
C	3.046955	-1.619850	0.108909
C	2.695211	-3.174645	1.898742
C	4.419105	-1.716780	0.286841
C	4.065241	-3.272993	2.076737
C	4.935137	-2.543032	1.274606
H	-0.998629	-0.056446	1.223613
H	-2.695018	0.304299	1.009647
H	-2.155142	-3.381433	0.998276
H	-2.211055	-2.099994	2.176276
H	-1.187357	-0.841706	-2.035497
H	-3.590892	-1.018990	-1.176199
H	-4.156308	-1.540320	0.413310
H	-3.497417	-2.718013	-0.735252
H	-1.909552	2.221935	1.597565
H	-0.456289	3.031929	-3.697449
H	-0.559833	0.581740	-3.947871
H	-0.686587	5.016676	-2.298481
H	-0.037674	-3.124787	2.402661
H	-1.776899	4.635632	1.821682
H	-1.172483	6.057095	-0.121582
H	0.461019	-1.625963	-0.214010
H	2.651739	-0.971175	-0.664475
H	2.040539	-3.762599	2.530109
H	5.084593	-1.145115	-0.347668
H	4.458934	-3.927323	2.844336
H	6.005106	-2.622393	1.417662

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	C8	1.448232
N1	C2	1.449925
N1	C6	1.447105
C2	H23	1.093592
C2	C3	1.510349
C2	H24	1.101441
C3	C7	1.371036
C3	C4	1.427388
C4	C9	1.416587
C4	C5	1.421851
C5	C12	1.414077
C5	C10	1.414513
C6	H26	1.103590
C6	H25	1.095466
C6	C13	1.496667
C7	H27	1.081812
C7	C11	1.409578
C8	H29	1.100663
C8	H28	1.090172
C8	H30	1.090726
C9	C14	1.369118
C9	H31	1.081646
C10	C11	1.364467
C10	H32	1.083354
C11	H33	1.082659
C12	H34	1.083585
C12	C15	1.367454
C13	C16	1.333441
C13	H35	1.086069
C14	H36	1.082493
C14	C15	1.407587
C15	H37	1.082343
C16	C17	1.465850
C16	H38	1.085670
C17	C19	1.398677
C17	C18	1.397288
C18	C20	1.387030
C18	H39	1.084019
C19	C21	1.385040
C19	H40	1.083010
C20	H41	1.082717
C20	C22	1.387322
C21	H42	1.082751
C21	C22	1.390315
C22	H43	1.082403

Solvation input


CPCM Dielectric	-0.01831566Eh
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	-867.68288468	Eh
Nuclear Repulsion	1620.97840226	Eh
Electronic Energy	-2488.66128695	Eh
One Electron Energy	-4392.27516338	Eh
Two Electron Energy	1903.61387643	Eh
Potential Energy	-1731.30011233	Eh
Kinetic Energy	863.61722765	Eh
Virial Ratio	2.00470771
Dispersion correction	-0.018446281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.02338	5.45935	-0.56403
y	-6.58523	6.46074	-0.12448
z	3.08466	-2.57909	0.50556
μ [Debye]			1.95111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68288468	Eh
Final Single Point Energy	-867.70133097
CPCM Dielectric	-0.01831566	Eh
Nuclear Repulsion	1620.97840226	Eh
Dispersion correction	-0.018446281	Eh

Report data

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