naftifine_CONF182_octanol

Title:	naftifine_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436046
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_CONF182_octanol
N	-1.603044	-1.009159	0.234971
C	-0.897373	0.260164	0.305582
C	-1.151741	1.106627	-0.918566
C	-1.725741	2.410047	-0.863810
C	-1.935304	3.123721	-2.079918
C	-1.113265	-1.955189	1.223889
C	-0.813275	0.578577	-2.141186
C	-3.033234	-0.827205	0.351494
C	-2.110901	3.043763	0.345670
C	-1.573546	2.533851	-3.310527
C	-1.019171	1.284873	-3.338091
C	-2.509957	4.416752	-2.042285
C	0.299649	-2.360513	0.954443
C	-2.665561	4.294300	0.348882
C	-2.868954	4.993276	-0.857078
C	1.258608	-2.379034	1.880972
C	2.655580	-2.782440	1.694033
C	3.486172	-2.868680	2.813721
C	3.208146	-3.070501	0.441575
C	4.819205	-3.233938	2.693224
C	4.538714	-3.433287	0.320138
C	5.352081	-3.518039	1.444555
H	0.174779	0.052792	0.355098
H	-1.136218	0.797343	1.233340
H	-1.749025	-2.845105	1.160802
H	-1.208994	-1.577890	2.255996
H	-0.379851	-0.413119	-2.185440
H	-3.342644	-0.401772	1.318839
H	-3.541849	-1.784740	0.230609
H	-3.400103	-0.164407	-0.432625
H	-1.968092	2.539391	1.290923
H	-1.740354	3.085757	-4.227813
H	-0.738098	0.831497	-4.280010
H	-2.661830	4.943863	-2.976802
H	0.506229	-2.672099	-0.065608
H	-2.949700	4.752615	1.287482
H	-3.306805	5.982942	-0.840287
H	1.003335	-2.065364	2.890070
H	3.080227	-2.644928	3.793517
H	2.600760	-3.002385	-0.452147
H	5.441667	-3.294043	3.576889
H	4.946549	-3.647423	-0.659670
H	6.392585	-3.798813	1.344702

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	C6	1.453553
N1	C8	1.446419
N1	C2	1.454008
C2	H23	1.093144
C2	C3	1.509881
C2	H24	1.098337
C3	C4	1.425264
C3	C7	1.374116
C4	C5	1.425541
C4	C9	1.418727
C5	C10	1.411812
C5	C12	1.415476
C6	C13	1.494394
C6	H26	1.103070
C6	H25	1.095500
C7	H27	1.083179
C7	C11	1.404930
C8	H28	1.101129
C8	H30	1.090292
C8	H29	1.090952
C9	H31	1.080874
C9	C14	1.368028
C10	H32	1.083438
C10	C11	1.366762
C11	H33	1.082480
C12	C15	1.366007
C12	H34	1.083621
C13	H35	1.086400
C13	C16	1.333567
C14	H36	1.082478
C14	C15	1.408643
C15	H37	1.082328
C16	H38	1.087121
C16	C17	1.466020
C17	C18	1.396790
C17	C19	1.398914
C18	C20	1.387411
C18	H39	1.083908
C19	C21	1.384475
C19	H40	1.082726
C20	C22	1.387027
C20	H41	1.082560
C21	C22	1.390346
C21	H42	1.082685
C22	H43	1.082337

Solvation input


CPCM Dielectric	-0.01874640Eh
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	-867.68277667	Eh
Nuclear Repulsion	1577.48319271	Eh
Electronic Energy	-2445.16596937	Eh
One Electron Energy	-4305.08083777	Eh
Two Electron Energy	1859.91486840	Eh
Potential Energy	-1731.30475013	Eh
Kinetic Energy	863.62197347	Eh
Virial Ratio	2.00470206
Dispersion correction	-0.017852668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.73780	3.57283	-0.16497
y	-4.99666	5.01267	0.01601
z	4.39273	-3.99552	0.39721
μ [Debye]			1.09399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68277667	Eh
Final Single Point Energy	-867.70062933
CPCM Dielectric	-0.0187464	Eh
Nuclear Repulsion	1577.48319271	Eh
Dispersion correction	-0.017852668	Eh

Report data

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