naftifine_CONF130_octanol

Title:	naftifine_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436064
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_CONF130_octanol
N	-1.865426	-1.389937	-0.252944
C	-2.076658	-0.196260	0.552497
C	-2.230948	1.054231	-0.270663
C	-1.136013	1.596850	-1.006392
C	-1.332542	2.779192	-1.771283
C	-1.534868	-2.534622	0.587344
C	-3.442633	1.695572	-0.311005
C	-3.019251	-1.690343	-1.073281
C	0.155424	1.015472	-0.993184
C	-2.603550	3.400240	-1.783373
C	-3.636051	2.870614	-1.064135
C	-0.249425	3.323733	-2.500731
C	-0.248421	-2.351117	1.344854
C	1.187202	1.572478	-1.699314
C	0.983993	2.734847	-2.468882
C	0.937990	-2.268262	0.740704
C	2.234950	-2.038457	1.383353
C	2.434200	-2.144603	2.763656
C	3.325730	-1.684276	0.585757
C	3.675305	-1.888494	3.321799
C	4.568462	-1.423032	1.144654
C	4.748011	-1.521607	2.516618
H	-1.222185	-0.082187	1.225885
H	-2.963821	-0.302232	1.198853
H	-1.452400	-3.406957	-0.066830
H	-2.344841	-2.761016	1.299253
H	-4.275582	1.288180	0.250195
H	-2.825770	-2.582807	-1.670820
H	-3.224510	-0.874826	-1.767110
H	-3.936178	-1.870624	-0.489387
H	0.332145	0.118840	-0.416062
H	-2.741891	4.303122	-2.366281
H	-4.607450	3.348087	-1.068241
H	-0.413262	4.221890	-3.084587
H	-0.320728	-2.261952	2.423918
H	2.167882	1.114517	-1.670066
H	1.806293	3.159485	-3.030471
H	0.969802	-2.340750	-0.344002
H	1.618050	-2.439669	3.411325
H	3.194075	-1.606621	-0.487502
H	3.808864	-1.979101	4.392415
H	5.396585	-1.142248	0.506410
H	5.716029	-1.320099	2.957089

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	1.447242
N1	C2	1.455410
N1	C6	1.457963
C2	H23	1.093887
C2	H24	1.102753
C2	C3	1.505033
C3	C4	1.426399
C3	C7	1.371542
C4	C5	1.421835
C4	C9	1.416328
C5	C10	1.414676
C5	C12	1.414836
C6	H25	1.093487
C6	H26	1.101873
C6	C13	1.504141
C7	C11	1.409021
C7	H27	1.083844
C8	H28	1.091320
C8	H29	1.090228
C8	H30	1.101902
C9	H31	1.080856
C9	C14	1.368737
C10	C11	1.365235
C10	H32	1.083566
C11	H33	1.082411
C12	C15	1.367158
C12	H34	1.083705
C13	H35	1.085153
C13	C16	1.333954
C14	H36	1.082736
C14	C15	1.408769
C15	H37	1.082533
C16	C17	1.465576
C16	H38	1.087591
C17	C18	1.398644
C17	C19	1.396927
C18	C20	1.384723
C18	H39	1.082885
C19	H40	1.084089
C19	C21	1.387443
C20	C22	1.390547
C20	H41	1.082712
C21	C22	1.387170
C21	H42	1.082582
C22	H43	1.082441

Solvation input


CPCM Dielectric	-0.01864666Eh
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	-867.68149991	Eh
Nuclear Repulsion	1642.11802509	Eh
Electronic Energy	-2509.79952500	Eh
One Electron Energy	-4434.61047021	Eh
Two Electron Energy	1924.81094521	Eh
Potential Energy	-1731.29524360	Eh
Kinetic Energy	863.61374369	Eh
Virial Ratio	2.00471016
Dispersion correction	-0.019836135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.09843	4.73800	-0.36043
y	-7.01449	6.80976	-0.20473
z	1.28871	-1.00435	0.28436
μ [Debye]			1.27770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68149991	Eh
Final Single Point Energy	-867.70133604
CPCM Dielectric	-0.01864666	Eh
Nuclear Repulsion	1642.11802509	Eh
Dispersion correction	-0.019836135	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License