terbinafine_CONF247_octanol

Title:	terbinafine_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433468
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_CONF247_octanol
N	-0.343982	0.506433	-0.719287
C	-1.451300	1.352566	-1.139197
C	-1.968699	2.197619	0.000784
C	-3.239114	1.995445	0.615490
C	-3.617426	2.828254	1.708421
C	5.505255	-3.694491	-0.649206
C	0.320621	-0.090976	-1.864638
C	-1.148593	3.190445	0.478962
C	-4.155637	0.994392	0.202927
C	-0.765232	-0.497956	0.234693
C	-2.735590	3.833603	2.161783
C	-1.524587	4.012689	1.554921
C	-4.871147	2.633049	2.335789
C	5.961206	-4.702370	-1.709877
C	5.280203	-4.414683	0.685691
C	6.570662	-2.606792	-0.474760
C	1.619489	-0.714849	-1.474249
C	-5.359930	0.829809	0.830263
C	-5.726704	1.657335	1.909839
C	4.246856	-3.073370	-1.074324
C	1.968883	-1.966800	-1.781591
C	3.208364	-2.554188	-1.405793
H	-2.253701	0.768482	-1.609972
H	-1.079436	2.024134	-1.917510
H	-0.311442	-0.829175	-2.386122
H	0.525443	0.708157	-2.585506
H	-0.182157	3.346559	0.014228
H	-3.908806	0.340845	-0.621782
H	-1.502773	-1.205886	-0.174641
H	-1.205072	-0.028714	1.114778
H	0.090896	-1.078996	0.579133
H	-3.034500	4.459022	2.994658
H	-0.848264	4.784522	1.899336
H	-5.141073	3.274590	3.166360
H	5.222445	-5.492253	-1.852198
H	6.898172	-5.170183	-1.401514
H	6.129117	-4.218970	-2.673232
H	4.521665	-5.193389	0.595662
H	6.207661	-4.885524	1.017776
H	4.959326	-3.719430	1.462633
H	6.272248	-1.875424	0.277582
H	7.513225	-3.054462	-0.153645
H	6.752941	-2.074677	-1.409441
H	2.306535	-0.087167	-0.914269
H	-6.038040	0.055563	0.494703
H	-6.682676	1.516531	2.397606
H	1.275973	-2.599094	-2.330773

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	1.455479
N1	C10	1.447870
N1	C7	1.452730
C2	H23	1.098467
C2	H24	1.093187
C2	C3	1.510421
C3	C4	1.425725
C3	C8	1.373656
C4	C5	1.425198
C4	C9	1.418566
C5	C13	1.415455
C5	C11	1.412055
C6	C16	1.532518
C6	C15	1.533387
C6	C14	1.532558
C6	C20	1.466317
C7	H25	1.102899
C7	H26	1.095544
C7	C17	1.492876
C8	C12	1.405398
C8	H27	1.083673
C9	C18	1.367830
C9	H28	1.080830
C10	H30	1.090044
C10	H29	1.101220
C10	H31	1.090505
C11	H32	1.083594
C11	C12	1.366339
C12	H33	1.082479
C13	C19	1.365807
C13	H34	1.083643
C14	H37	1.090836
C14	H36	1.091715
C14	H35	1.090843
C15	H39	1.091856
C15	H40	1.090861
C15	H38	1.090811
C16	H43	1.090871
C16	H41	1.090857
C16	H42	1.091764
C17	C21	1.335633
C17	H44	1.086091
C18	C19	1.408832
C18	H45	1.082539
C19	H46	1.082416
C20	C22	1.207430
C21	H47	1.086978
C21	C22	1.422168

Solvation input


CPCM Dielectric	-0.01920304Eh
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	-870.04376575	Eh
Nuclear Repulsion	1572.40677213	Eh
Electronic Energy	-2442.45053788	Eh
One Electron Energy	-4297.26123265	Eh
Two Electron Energy	1854.81069478	Eh
Potential Energy	-1735.89801791	Eh
Kinetic Energy	865.85425217	Eh
Virial Ratio	2.00483859
Dispersion correction	-0.019133714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.90687	-24.98891	-0.08204
y	-19.07895	18.85949	-0.21946
z	-3.74287	3.61245	-0.13042
μ [Debye]			0.68157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04376575	Eh
Final Single Point Energy	-870.06289946
CPCM Dielectric	-0.01920304	Eh
Nuclear Repulsion	1572.40677213	Eh
Dispersion correction	-0.019133714	Eh

Report data

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