naftifine_CONF85_octanol

Title:	naftifine_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436008
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_CONF85_octanol
N	-1.977448	-1.116582	0.403287
C	-2.980689	-0.341357	-0.302146
C	-2.396544	0.612690	-1.310984
C	-1.493139	1.646411	-0.920825
C	-0.969025	2.518226	-1.914047
C	-1.222506	-2.017802	-0.439462
C	-2.749511	0.500378	-2.631632
C	-2.543651	-1.800420	1.543653
C	-1.104292	1.858449	0.425226
C	-1.364123	2.359465	-3.263420
C	-2.243579	1.376076	-3.612977
C	-0.064949	3.539648	-1.537908
C	0.162023	-2.288769	0.070590
C	-0.231943	2.858791	0.759596
C	0.300058	3.707003	-0.231258
C	0.818206	-1.498118	0.920033
C	2.178116	-1.702123	1.427592
C	2.873363	-0.607701	1.949076
C	2.812619	-2.947875	1.431454
C	4.163644	-0.744841	2.439210
C	4.100447	-3.086502	1.924031
C	4.783964	-1.986304	2.428223
H	-3.538921	0.227653	0.448458
H	-3.722896	-0.979173	-0.808888
H	-1.129367	-1.586959	-1.442228
H	-1.746342	-2.976513	-0.590923
H	-3.435952	-0.283174	-2.930865
H	-2.995473	-1.082658	2.230937
H	-1.766122	-2.332390	2.092898
H	-3.317761	-2.533983	1.268618
H	-1.490157	1.211719	1.199670
H	-0.962618	3.032730	-4.011511
H	-2.552055	1.257322	-4.643713
H	0.331592	4.193177	-2.306020
H	0.640190	-3.175715	-0.335664
H	0.052780	2.999600	1.794674
H	0.993522	4.490727	0.045486
H	0.320215	-0.598836	1.269465
H	2.395309	0.365309	1.962248
H	2.290227	-3.823335	1.065524
H	4.683001	0.119278	2.834147
H	4.570388	-4.061992	1.925769
H	5.787397	-2.099257	2.818219

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	1.445218
N1	C2	1.450897
N1	C6	1.446499
C2	H24	1.102029
C2	C3	1.506381
C2	H23	1.094898
C3	C4	1.427215
C3	C7	1.371609
C4	C9	1.417045
C4	C5	1.421706
C5	C10	1.414961
C5	C12	1.414969
C6	H26	1.102938
C6	H25	1.095372
C6	C13	1.500166
C7	H27	1.083834
C7	C11	1.409203
C8	H29	1.090511
C8	H28	1.091643
C8	H30	1.101365
C9	H31	1.080238
C9	C14	1.368751
C10	H32	1.083574
C10	C11	1.364803
C11	H33	1.082440
C12	C15	1.366957
C12	H34	1.083670
C13	C16	1.333139
C13	H35	1.086443
C14	C15	1.408645
C14	H36	1.082719
C15	H37	1.082452
C16	C17	1.465807
C16	H38	1.085728
C17	C19	1.398037
C17	C18	1.397524
C18	C20	1.387034
C18	H39	1.084185
C19	C21	1.385767
C19	H40	1.083157
C20	H41	1.082778
C20	C22	1.387857
C21	C22	1.389907
C21	H42	1.082787
C22	H43	1.082466

Solvation input


CPCM Dielectric	-0.01768116Eh
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	-867.68176727	Eh
Nuclear Repulsion	1648.92933466	Eh
Electronic Energy	-2516.61110193	Eh
One Electron Energy	-4448.38560309	Eh
Two Electron Energy	1931.77450116	Eh
Potential Energy	-1731.30247309	Eh
Kinetic Energy	863.62070582	Eh
Virial Ratio	2.00470237
Dispersion correction	-0.019856411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43278	3.89774	-0.53504
y	-7.18065	6.85128	-0.32937
z	3.68904	-3.87931	-0.19027
μ [Debye]			1.66861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68176727	Eh
Final Single Point Energy	-867.70162368
CPCM Dielectric	-0.01768116	Eh
Nuclear Repulsion	1648.92933466	Eh
Dispersion correction	-0.019856411	Eh

Report data

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