terbinafine_CONF186_octanol

Title:	terbinafine_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433487
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_CONF186_octanol
N	-1.899966	-1.372230	0.727250
C	-1.429832	-0.113224	0.188234
C	-2.390078	1.033905	0.402913
C	-1.943453	2.379776	0.237315
C	-2.864388	3.447322	0.426399
C	5.027399	-2.822080	-0.921377
C	-1.337168	-2.521858	0.034082
C	-3.705782	0.805665	0.714215
C	-0.612502	2.707361	-0.123612
C	-1.741999	-1.441473	2.165374
C	-4.208175	3.159864	0.759703
C	-4.617560	1.864709	0.893713
C	-2.423939	4.782921	0.273143
C	5.463844	-3.477560	0.393508
C	5.621149	-1.411539	-1.019125
C	5.502771	-3.668606	-2.107848
C	0.157654	-2.636878	0.093709
C	-0.216523	4.009806	-0.268359
C	-1.128599	5.062429	-0.062837
C	3.564547	-2.730274	-0.948808
C	0.940029	-2.569761	-0.987889
C	2.358901	-2.660728	-0.952312
H	-1.278673	-0.231150	-0.890022
H	-0.442946	0.149150	0.596114
H	-1.785372	-3.420386	0.469398
H	-1.656265	-2.487188	-1.011031
H	-4.052078	-0.213174	0.828630
H	0.112453	1.923431	-0.295841
H	-2.312184	-0.646805	2.648066
H	-0.701191	-1.343857	2.505302
H	-2.130079	-2.390286	2.538583
H	-4.903124	3.978838	0.902187
H	-5.647378	1.640656	1.141798
H	-3.135430	5.585880	0.426455
H	5.132074	-2.897516	1.255833
H	6.552705	-3.546908	0.433871
H	5.059666	-4.486236	0.489652
H	5.298772	-0.784592	-0.186714
H	6.711461	-1.463555	-0.997612
H	5.326566	-0.918887	-1.946826
H	5.205990	-3.224559	-3.059114
H	6.591916	-3.744512	-2.098753
H	5.095735	-4.679790	-2.065374
H	0.614466	-2.775128	1.069152
H	0.806557	4.232735	-0.543203
H	-0.802640	6.088328	-0.176615
H	0.489095	-2.421451	-1.966191

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	C10	1.448430
N1	C2	1.447985
N1	C7	1.455633
C2	H23	1.095167
C2	C3	1.511312
C2	H24	1.099614
C3	C8	1.371160
C3	C4	1.427678
C4	C9	1.417396
C4	C5	1.422508
C5	C11	1.414032
C5	C13	1.414676
C6	C14	1.532665
C6	C20	1.465987
C6	C16	1.533068
C6	C15	1.533532
C7	H26	1.093291
C7	H25	1.094413
C7	C17	1.500426
C8	C12	1.408947
C8	H27	1.082148
C9	H28	1.081559
C9	C18	1.368983
C10	H31	1.090934
C10	H30	1.099255
C10	H29	1.090688
C11	C12	1.364911
C11	H32	1.083501
C12	H33	1.082715
C13	C19	1.367082
C13	H34	1.083728
C14	H35	1.090929
C14	H36	1.091813
C14	H37	1.090885
C15	H40	1.090924
C15	H39	1.091764
C15	H38	1.090824
C16	H41	1.090946
C16	H42	1.091825
C16	H43	1.090860
C17	C21	1.336589
C17	H44	1.085946
C18	H45	1.082557
C18	C19	1.407884
C19	H46	1.082434
C20	C22	1.207655
C21	C22	1.422230
C21	H47	1.087388

Solvation input


CPCM Dielectric	-0.01840023Eh
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	-870.04312697	Eh
Nuclear Repulsion	1599.53341319	Eh
Electronic Energy	-2469.57654016	Eh
One Electron Energy	-4351.45737170	Eh
Two Electron Energy	1881.88083154	Eh
Potential Energy	-1735.89033730	Eh
Kinetic Energy	865.84721034	Eh
Virial Ratio	2.00484602
Dispersion correction	-0.019081617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.81352	-22.18661	0.62691
y	-17.04664	16.82831	-0.21832
z	0.02509	0.12034	0.14543
μ [Debye]			1.72736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04312697	Eh
Final Single Point Energy	-870.06220858
CPCM Dielectric	-0.01840023	Eh
Nuclear Repulsion	1599.53341319	Eh
Dispersion correction	-0.019081617	Eh

Report data

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