terbinafine_CONF211_octanol

Title:	terbinafine_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433477
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF211_octanol
N	-2.370344	-1.549188	0.347996
C	-2.487295	-0.345985	-0.461802
C	-2.645739	0.902807	0.371994
C	-1.796499	2.040196	0.234642
C	-2.032772	3.181066	1.055908
C	4.594232	-2.386483	-1.420169
C	-1.216740	-1.558406	1.239859
C	-3.665808	0.940670	1.291778
C	-0.717130	2.104745	-0.684628
C	-2.432629	-2.732614	-0.482442
C	-3.095735	3.168396	1.984965
C	-3.897194	2.067607	2.098677
C	-1.197771	4.317616	0.933229
C	5.699723	-2.193088	-0.375721
C	4.604139	-1.213954	-2.406566
C	4.818992	-3.701559	-2.174558
C	0.120325	-1.478823	0.562892
C	0.072117	3.217757	-0.779505
C	-0.168150	4.340787	0.036089
C	3.294774	-2.433146	-0.742928
C	0.962004	-2.512822	0.468616
C	2.223389	-2.454120	-0.186250
H	-3.385106	-0.459752	-1.076963
H	-1.661878	-0.251747	-1.177016
H	-1.314343	-0.722307	1.937964
H	-1.269048	-2.471129	1.839203
H	-4.311659	0.077742	1.398711
H	-0.504648	1.266587	-1.333322
H	-1.637939	-2.798100	-1.239371
H	-3.388343	-2.762449	-1.009425
H	-2.372038	-3.627960	0.138439
H	-3.265744	4.042761	2.601917
H	-4.715077	2.057254	2.807913
H	-1.391788	5.174340	1.567804
H	5.562207	-1.265624	0.181702
H	6.673905	-2.149100	-0.866827
H	5.720147	-3.016938	0.338988
H	5.567524	-1.163182	-2.917671
H	3.827245	-1.324043	-3.164435
H	4.444376	-0.263271	-1.895973
H	5.785775	-3.681510	-2.681510
H	4.813637	-4.555595	-1.495886
H	4.048027	-3.864848	-2.928869
H	0.403128	-0.527764	0.121487
H	0.887828	3.236667	-1.490894
H	0.464067	5.215098	-0.049665
H	0.688797	-3.469176	0.907853

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	1.455042
N1	C7	1.458186
N1	C10	1.447067
C2	H23	1.094272
C2	H24	1.096232
C2	C3	1.509901
C3	C8	1.374037
C3	C4	1.426088
C4	C9	1.419247
C4	C5	1.425443
C5	C13	1.415635
C5	C11	1.411807
C6	C20	1.466091
C6	C16	1.532659
C6	C14	1.533096
C6	C15	1.532286
C7	H25	1.093590
C7	H26	1.093166
C7	C17	1.500787
C8	H27	1.083145
C8	C12	1.405209
C9	H28	1.080954
C9	C18	1.367738
C10	H29	1.099437
C10	H30	1.091783
C10	H31	1.091242
C11	H32	1.083534
C11	C12	1.366383
C12	H33	1.082615
C13	H34	1.083653
C13	C19	1.365839
C14	H36	1.091856
C14	H37	1.090851
C14	H35	1.090789
C15	H40	1.090884
C15	H38	1.091749
C15	H39	1.090894
C16	H42	1.090872
C16	H41	1.091820
C16	H43	1.090887
C17	H44	1.085969
C17	C21	1.336587
C18	C19	1.408587
C18	H45	1.082505
C19	H46	1.082346
C20	C22	1.207558
C21	C22	1.422458
C21	H47	1.087283

Solvation input


CPCM Dielectric	-0.01848611Eh
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	-870.04106938	Eh
Nuclear Repulsion	1638.57195968	Eh
Electronic Energy	-2508.61302907	Eh
One Electron Energy	-4429.51743502	Eh
Two Electron Energy	1920.90440595	Eh
Potential Energy	-1735.89185375	Eh
Kinetic Energy	865.85078437	Eh
Virial Ratio	2.00483950
Dispersion correction	-0.020367612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.51475	-18.14269	0.37206
y	-16.25419	16.22677	-0.02742
z	-9.06554	8.67249	-0.39305
μ [Debye]			1.37744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04106938	Eh
Final Single Point Energy	-870.06143699
CPCM Dielectric	-0.01848611	Eh
Nuclear Repulsion	1638.57195968	Eh
Dispersion correction	-0.020367612	Eh

Report data

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