naftifine_CONF102_octanol

Title:	naftifine_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436071
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_CONF102_octanol
N	-0.825769	0.341071	1.157157
C	-0.464730	0.250190	-0.247216
C	-0.786727	1.498529	-1.025183
C	-2.132782	1.918863	-1.238156
C	-2.379145	3.095759	-1.997372
C	-0.712918	-0.948740	1.827347
C	0.235159	2.242814	-1.556909
C	-0.122682	1.401962	1.846726
C	-3.245904	1.200807	-0.736180
C	-1.289622	3.829532	-2.522912
C	-0.008585	3.410396	-2.306907
C	-3.712260	3.512447	-2.221863
C	0.682822	-1.491682	1.945899
C	-4.524943	1.625904	-0.975373
C	-4.764047	2.795608	-1.722983
C	1.128883	-2.546253	1.260925
C	2.481574	-3.112151	1.305653
C	2.841042	-4.079881	0.364653
C	3.439758	-2.721390	2.246534
C	4.115704	-4.627880	0.349351
C	4.711398	-3.268854	2.233194
C	5.058192	-4.222987	1.283105
H	-1.007016	-0.597752	-0.678146
H	0.604879	0.030839	-0.386648
H	-1.341560	-1.665492	1.291373
H	-1.142127	-0.839753	2.828296
H	1.259123	1.926152	-1.396278
H	-0.421795	2.375305	1.455788
H	0.972675	1.343131	1.770842
H	-0.384688	1.386219	2.905819
H	-3.084783	0.307915	-0.148615
H	-1.487793	4.725428	-3.099259
H	0.826102	3.969521	-2.709891
H	-3.886918	4.412161	-2.800122
H	1.349802	-0.962443	2.620815
H	-5.361716	1.061244	-0.584404
H	-5.780428	3.123308	-1.900001
H	0.443458	-3.044543	0.578788
H	2.112008	-4.402099	-0.369899
H	3.192015	-1.988411	3.004059
H	4.371435	-5.372502	-0.393797
H	5.437020	-2.952550	2.971937
H	6.053286	-4.648963	1.275675

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	1.447524
N1	C6	1.457910
N1	C2	1.452884
C2	C3	1.505744
C2	H23	1.094888
C2	H24	1.100736
C3	C4	1.426149
C3	C7	1.371475
C4	C5	1.422037
C4	C9	1.416554
C5	C10	1.414806
C5	C12	1.414645
C6	H26	1.094531
C6	H25	1.093706
C6	C13	1.502308
C7	C11	1.408956
C7	H27	1.083780
C8	H29	1.099557
C8	H30	1.091134
C8	H28	1.090733
C9	H31	1.080948
C9	C14	1.368891
C10	H32	1.083548
C10	C11	1.365060
C11	H33	1.082460
C12	H34	1.083685
C12	C15	1.367112
C13	C16	1.334271
C13	H35	1.086493
C14	C15	1.408651
C14	H36	1.082537
C15	H37	1.082475
C16	H38	1.087847
C16	C17	1.466974
C17	C19	1.398595
C17	C18	1.396853
C18	C20	1.387552
C18	H39	1.083920
C19	H40	1.082811
C19	C21	1.384544
C20	H41	1.082649
C20	C22	1.387126
C21	C22	1.390433
C21	H42	1.082736
C22	H43	1.082461

Solvation input


CPCM Dielectric	-0.01886987Eh
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	-867.68342813	Eh
Nuclear Repulsion	1585.73707520	Eh
Electronic Energy	-2453.42050333	Eh
One Electron Energy	-4321.66202846	Eh
Two Electron Energy	1868.24152513	Eh
Potential Energy	-1731.29982678	Eh
Kinetic Energy	863.61639865	Eh
Virial Ratio	2.00470930
Dispersion correction	-0.018400510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70187	-2.33058	0.37129
y	-1.70636	1.58519	-0.12117
z	5.86938	-5.73216	0.13722
μ [Debye]			1.05221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68342813	Eh
Final Single Point Energy	-867.70182864
CPCM Dielectric	-0.01886987	Eh
Nuclear Repulsion	1585.7370752	Eh
Dispersion correction	-0.018400510	Eh

Report data

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