terbinafine_CONF78_octanol

Title:	terbinafine_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466940
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF78_octanol
N	1.916771	-0.724331	-1.066536
C	1.847810	-0.496070	0.419142
C	1.552715	0.928338	0.774875
C	2.521307	1.956769	0.579455
C	2.154798	3.299783	0.867140
C	-4.814649	-3.287457	-0.014122
C	0.638740	-0.417183	-1.797559
C	0.321829	1.242752	1.291758
C	3.838224	1.709033	0.119353
C	2.428321	-2.086008	-1.359006
C	0.867175	3.578183	1.381452
C	-0.024464	2.569547	1.607681
C	3.087793	4.338911	0.647536
C	-4.409599	-4.754697	-0.193205
C	-5.990675	-2.954244	-0.939727
C	-5.212171	-3.028747	1.443694
C	-0.475468	-1.339510	-1.449304
C	4.722127	2.736107	-0.075506
C	4.342828	4.067335	0.178940
C	-3.674639	-2.432353	-0.352669
C	-1.619784	-0.898872	-0.918410
C	-2.725957	-1.737006	-0.623188
H	2.803445	-0.833343	0.821078
H	1.076357	-1.162370	0.802733
H	0.384770	0.619562	-1.583826
H	0.889104	-0.490012	-2.856952
H	-0.403006	0.455382	1.457765
H	4.180447	0.697071	-0.061361
H	1.794831	-2.826355	-0.879247
H	3.439404	-2.169455	-0.970753
H	2.435611	-2.240911	-2.434726
H	0.603488	4.605441	1.602324
H	-1.002886	2.782051	2.017515
H	2.790893	5.358584	0.861543
H	-3.575109	-5.020102	0.457219
H	-4.115936	-4.963572	-1.222733
H	-5.249603	-5.405940	0.055060
H	-6.844878	-3.587808	-0.693627
H	-6.301504	-1.914430	-0.831722
H	-5.735978	-3.125244	-1.986392
H	-5.505191	-1.989555	1.598107
H	-6.059356	-3.661038	1.715684
H	-4.391841	-3.254357	2.126293
H	-0.364810	-2.389277	-1.696999
H	5.725070	2.522076	-0.421324
H	5.049641	4.869392	0.012177
H	-1.736745	0.157489	-0.692501
H	2.604905	-0.071032	-1.448389

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.504692
N1	C10	1.483707
N1	C7	1.504027
N1	H48	1.022810
C2	H23	1.090204
C2	H24	1.089145
C2	C3	1.497520
C3	C4	1.426194
C3	C8	1.371534
C4	C5	1.421541
C4	C9	1.416805
C5	C13	1.413681
C5	C11	1.414212
C6	C16	1.533030
C6	C14	1.532622
C6	C15	1.533236
C6	C20	1.464732
C7	H26	1.091009
C7	H25	1.088588
C7	C17	1.487759
C8	H27	1.083003
C8	C12	1.407164
C9	H28	1.083440
C9	C18	1.368991
C10	H31	1.086840
C10	H30	1.086275
C10	H29	1.086090
C11	H32	1.083316
C11	C12	1.365118
C12	H33	1.081865
C13	H34	1.083366
C13	C19	1.366912
C14	H36	1.090777
C14	H35	1.090809
C14	H37	1.091494
C15	H40	1.090697
C15	H38	1.091619
C15	H39	1.090639
C16	H43	1.090772
C16	H42	1.091555
C16	H41	1.090699
C17	H44	1.084255
C17	C21	1.336215
C18	H45	1.082263
C18	C19	1.407401
C19	H46	1.081984
C20	C22	1.206932
C21	C22	1.418888
C21	H47	1.086560

Solvation input


CPCM Dielectric	-0.09672379Eh
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	-870.50667600	Eh
Nuclear Repulsion	1652.86068209	Eh
Electronic Energy	-2523.36735809	Eh
One Electron Energy	-4437.05503818	Eh
Two Electron Energy	1913.68768009	Eh
Potential Energy	-1736.71215532	Eh
Kinetic Energy	866.20547932	Eh
Virial Ratio	2.00496556

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.55832	19.57510	3.01678
y	-21.83442	20.55121	-1.28321
z	-3.98359	2.29975	-1.68384
μ [Debye]			9.36780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.506676	Eh
Dispersion correction	-0.02156781	Eh
Final Single Point Energy	-870.52824381	Eh
CPCM Dielectric	-0.09672379	Eh
Nuclear Repulsion	1652.86068209	Eh

Report data

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