terbinafine_CONF29_water

Title:	terbinafine_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433377
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_CONF29_water
N	-2.196570	-0.810141	-1.077314
C	-1.535790	0.396680	-1.561359
C	-1.245639	1.414120	-0.490288
C	-2.289405	2.089302	0.208397
C	-1.951094	3.023814	1.225967
C	4.793231	-2.915061	-0.337228
C	-1.476793	-1.474433	0.001136
C	0.058145	1.714349	-0.186254
C	-3.660622	1.886267	-0.082086
C	-2.470343	-1.698795	-2.189974
C	-0.590736	3.285549	1.512268
C	0.394009	2.651158	0.810911
C	-2.981789	3.689515	1.930257
C	5.204674	-2.478395	-1.747716
C	4.828518	-4.444465	-0.239267
C	5.751402	-2.307287	0.692321
C	-0.093009	-1.954606	-0.320182
C	-4.636001	2.551949	0.610601
C	-4.296436	3.457586	1.634935
C	3.429864	-2.448797	-0.069536
C	0.981389	-1.610831	0.397011
C	2.299329	-2.075056	0.132882
H	-2.186059	0.839327	-2.322502
H	-0.589992	0.165718	-2.075159
H	-1.436462	-0.809723	0.867283
H	-2.080715	-2.334435	0.307566
H	0.854581	1.213013	-0.722486
H	-3.943434	1.196303	-0.863860
H	-2.970507	-2.600107	-1.833248
H	-1.578019	-2.008448	-2.750560
H	-3.141129	-1.208876	-2.897711
H	-0.345386	4.001180	2.287766
H	1.435802	2.857171	1.019174
H	-2.709435	4.392664	2.708160
H	4.536904	-2.894777	-2.502885
H	6.216578	-2.825798	-1.963631
H	5.193388	-1.392290	-1.846077
H	4.546008	-4.785320	0.757427
H	4.151405	-4.904014	-0.960202
H	5.837306	-4.806337	-0.446043
H	5.485862	-2.604920	1.707336
H	6.769995	-2.647443	0.497295
H	5.745504	-1.217652	0.645420
H	0.026480	-2.628230	-1.163633
H	-5.677314	2.382686	0.370013
H	-5.077222	3.971970	2.179887
H	0.866716	-0.934991	1.241039

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	1.458543
N1	C7	1.456852
N1	C10	1.450059
C2	H23	1.094589
C2	H24	1.100849
C2	C3	1.505511
C3	C4	1.426001
C3	C8	1.372016
C4	C5	1.422398
C4	C9	1.416277
C5	C13	1.414749
C5	C11	1.414584
C6	C20	1.465548
C6	C15	1.532944
C6	C14	1.532788
C6	C16	1.532140
C7	H25	1.092555
C7	H26	1.094634
C7	C17	1.499556
C8	H27	1.083140
C8	C12	1.408813
C9	H28	1.080372
C9	C18	1.369055
C10	H29	1.090771
C10	H31	1.091268
C10	H30	1.098355
C11	H32	1.083384
C11	C12	1.365312
C12	H33	1.082196
C13	H34	1.083387
C13	C19	1.367225
C14	H35	1.090675
C14	H36	1.091448
C14	H37	1.090608
C15	H40	1.091495
C15	H38	1.090593
C15	H39	1.090603
C16	H43	1.090660
C16	H41	1.090574
C16	H42	1.091455
C17	C21	1.336742
C17	H44	1.086028
C18	H45	1.082065
C18	C19	1.408809
C19	H46	1.082215
C20	C22	1.207793
C21	H47	1.087333
C21	C22	1.422053

Solvation input


CPCM Dielectric	-0.02067365Eh
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	-870.02962198	Eh
Nuclear Repulsion	1644.22323781	Eh
Electronic Energy	-2514.25285979	Eh
One Electron Energy	-4441.13121737	Eh
Two Electron Energy	1926.87835758	Eh
Potential Energy	-1735.88996314	Eh
Kinetic Energy	865.86034116	Eh
Virial Ratio	2.00481519
Dispersion correction	-0.020893836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.05013	-18.60834	0.44179
y	-18.53593	18.19958	-0.33635
z	-7.31024	6.93882	-0.37142
μ [Debye]			1.69799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02962198	Eh
Final Single Point Energy	-870.05051582
CPCM Dielectric	-0.02067365	Eh
Nuclear Repulsion	1644.22323781	Eh
Dispersion correction	-0.020893836	Eh

Report data

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