terbinafine_CONF40_water

Title:	terbinafine_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433368
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_CONF40_water
N	-2.017295	-1.164157	0.648053
C	-1.830044	-0.313295	-0.522860
C	-2.398729	1.069306	-0.361289
C	-1.786920	2.029614	0.497985
C	-2.368177	3.321700	0.618302
C	4.936128	-2.415611	-1.090681
C	-1.323923	-2.431301	0.456441
C	-3.523970	1.424307	-1.061317
C	-0.606712	1.757129	1.232857
C	-3.425723	-1.411696	0.888377
C	-3.534294	3.635496	-0.118806
C	-4.097147	2.706179	-0.945797
C	-1.768055	4.278949	1.470040
C	5.266322	-2.631615	-2.571502
C	5.657902	-3.465822	-0.239366
C	5.376547	-1.012174	-0.661527
C	0.156208	-2.266232	0.361990
C	-0.046774	2.704931	2.046410
C	-0.635008	3.978773	2.173781
C	3.488268	-2.545398	-0.901448
C	0.881765	-2.767069	-0.641966
C	2.293526	-2.642754	-0.754490
H	-2.280359	-0.773070	-1.417388
H	-0.759656	-0.241694	-0.729878
H	-1.547649	-3.061973	1.322706
H	-1.693244	-2.974728	-0.428730
H	-3.987027	0.698553	-1.719303
H	-0.135458	0.787322	1.153134
H	-3.543501	-2.066857	1.751874
H	-3.934377	-1.885216	0.035333
H	-3.949006	-0.483053	1.113010
H	-3.968489	4.623014	-0.019183
H	-4.986303	2.946016	-1.514148
H	-2.223536	5.258360	1.554038
H	4.965037	-3.625259	-2.905022
H	6.341727	-2.534189	-2.730244
H	4.764929	-1.895538	-3.200943
H	6.736940	-3.377245	-0.377834
H	5.442310	-3.332879	0.821292
H	5.363947	-4.477242	-0.521845
H	6.452651	-0.901206	-0.805727
H	4.876494	-0.242116	-1.249931
H	5.156752	-0.831777	0.391240
H	0.645286	-1.723845	1.165577
H	0.854657	2.474381	2.599061
H	-0.185019	4.717017	2.824494
H	0.380420	-3.300575	-1.445109

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	C7	1.457098
N1	C10	1.450069
N1	C2	1.459475
C2	H24	1.092572
C2	H23	1.101979
C2	C3	1.503693
C3	C8	1.371945
C3	C4	1.426483
C4	C9	1.416748
C4	C5	1.421908
C5	C13	1.414896
C5	C11	1.414788
C6	C16	1.532246
C6	C20	1.465931
C6	C14	1.532487
C6	C15	1.532527
C7	H25	1.094630
C7	H26	1.102379
C7	C17	1.492299
C8	H27	1.083553
C8	C12	1.408926
C9	C18	1.368842
C9	H28	1.081185
C10	H31	1.089341
C10	H29	1.090291
C10	H30	1.100288
C11	H32	1.083348
C11	C12	1.365411
C12	H33	1.082194
C13	C19	1.367170
C13	H34	1.083404
C14	H35	1.090567
C14	H36	1.091415
C14	H37	1.090596
C15	H39	1.090481
C15	H38	1.091486
C15	H40	1.090493
C16	H43	1.090491
C16	H42	1.090533
C16	H41	1.091379
C17	H44	1.085879
C17	C21	1.336113
C18	H45	1.082199
C18	C19	1.408870
C19	H46	1.082091
C20	C22	1.207677
C21	C22	1.421684
C21	H47	1.086745

Solvation input


CPCM Dielectric	-0.02185677Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.03262591	Eh
Nuclear Repulsion	1620.82894216	Eh
Electronic Energy	-2490.86156807	Eh
One Electron Energy	-4394.33872350	Eh
Two Electron Energy	1903.47715542	Eh
Potential Energy	-1735.89936740	Eh
Kinetic Energy	865.86674149	Eh
Virial Ratio	2.00481123
Dispersion correction	-0.019689332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.67740	-17.71363	-0.03623
y	-15.50202	15.23565	-0.26637
z	-4.32039	4.00893	-0.31146
μ [Debye]			1.04576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03262591	Eh
Final Single Point Energy	-870.05231524
CPCM Dielectric	-0.02185677	Eh
Nuclear Repulsion	1620.82894216	Eh
Dispersion correction	-0.019689332	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License