naftifine_CONF128_octanol

Title:	naftifine_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436066
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_CONF128_octanol
N	-1.943477	-1.461986	-0.217324
C	-2.249778	-0.202672	0.448920
C	-2.272963	0.970629	-0.494531
C	-1.067587	1.520791	-1.023192
C	-1.140484	2.619918	-1.921951
C	-1.648233	-2.504869	0.757176
C	-3.472334	1.529126	-0.857030
C	-3.024791	-1.873656	-1.087616
C	0.213344	1.031249	-0.670324
C	-2.403513	3.152038	-2.272526
C	-3.545030	2.620308	-1.745509
C	0.053413	3.175212	-2.440050
C	-0.364122	-2.259220	1.503310
C	1.351579	1.598489	-1.175403
C	1.274184	2.678839	-2.075829
C	0.813952	-2.165625	0.884180
C	2.117269	-1.882354	1.491224
C	2.322537	-1.803175	2.872553
C	3.211270	-1.662131	0.650446
C	3.573425	-1.506622	3.386683
C	4.464459	-1.361332	1.164806
C	4.650656	-1.280214	2.536826
H	-1.499950	-0.033374	1.226296
H	-3.219677	-0.255331	0.970351
H	-1.573603	-3.450596	0.213126
H	-2.471347	-2.633776	1.477799
H	-4.390525	1.120172	-0.451372
H	-2.764824	-2.808654	-1.586681
H	-3.199635	-1.130294	-1.865780
H	-3.977808	-2.030572	-0.557360
H	0.299303	0.198615	0.013336
H	-2.449241	3.990531	-2.957428
H	-4.511642	3.031475	-2.006829
H	-0.015412	4.010295	-3.127347
H	-0.432039	-2.146526	2.580394
H	2.319918	1.211117	-0.883771
H	2.181728	3.115051	-2.473000
H	0.832119	-2.275475	-0.197600
H	1.501911	-1.976018	3.557533
H	3.074371	-1.723742	-0.423225
H	3.710555	-1.451343	4.459230
H	5.294846	-1.190829	0.491451
H	5.626187	-1.046748	2.943525

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	1.457248
N1	C8	1.447798
N1	C6	1.457540
C2	C3	1.505747
C2	H23	1.093260
C2	H24	1.102437
C3	C4	1.426567
C3	C7	1.371793
C4	C5	1.421676
C4	C9	1.415963
C5	C10	1.414672
C5	C12	1.414980
C6	C13	1.505324
C6	H25	1.093599
C6	H26	1.101559
C7	H27	1.083917
C7	C11	1.409027
C8	H28	1.091270
C8	H29	1.090274
C8	H30	1.101833
C9	H31	1.080768
C9	C14	1.368373
C10	H32	1.083629
C10	C11	1.365117
C11	H33	1.082444
C12	C15	1.367233
C12	H34	1.083733
C13	C16	1.334144
C13	H35	1.085091
C14	H36	1.082953
C14	C15	1.408514
C15	H37	1.082433
C16	C17	1.465394
C16	H38	1.087495
C17	C18	1.398740
C17	C19	1.397227
C18	C20	1.384556
C18	H39	1.082820
C19	H40	1.084116
C19	C21	1.387634
C20	C22	1.390663
C20	H41	1.082690
C21	C22	1.386971
C21	H42	1.082599
C22	H43	1.082391

Solvation input


CPCM Dielectric	-0.01860674Eh
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	-867.68113252	Eh
Nuclear Repulsion	1652.18036243	Eh
Electronic Energy	-2519.86149495	Eh
One Electron Energy	-4454.78752244	Eh
Two Electron Energy	1934.92602749	Eh
Potential Energy	-1731.29318143	Eh
Kinetic Energy	863.61204891	Eh
Virial Ratio	2.00471170
Dispersion correction	-0.020276740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.42030	5.01797	-0.40233
y	-7.07325	6.88468	-0.18857
z	1.48239	-1.20194	0.28045
μ [Debye]			1.33554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68113252	Eh
Final Single Point Energy	-867.70140926
CPCM Dielectric	-0.01860674	Eh
Nuclear Repulsion	1652.18036243	Eh
Dispersion correction	-0.020276740	Eh

Report data

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