terbinafine_CONF173_water

Title:	terbinafine_CONF173_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433408
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_CONF173_water
N	-2.109689	-1.427593	0.068787
C	-1.698537	-0.136826	0.588633
C	-2.124608	1.042595	-0.250185
C	-1.987198	2.363411	0.275717
C	-2.372050	3.475824	-0.521937
C	5.022980	-2.762642	-0.389091
C	-1.314496	-2.496024	0.658772
C	-2.607750	0.886469	-1.524047
C	-1.465983	2.620629	1.568349
C	-3.519071	-1.658469	0.328350
C	-2.877229	3.260643	-1.825305
C	-2.985640	1.991130	-2.313836
C	-2.238120	4.785024	-0.003548
C	5.982863	-2.308644	0.715360
C	5.189260	-1.867025	-1.621735
C	5.319182	-4.218892	-0.765218
C	0.089950	-2.507700	0.156267
C	-1.345144	3.899577	2.042394
C	-1.736865	4.996433	1.250999
C	3.642099	-2.664454	0.093198
C	1.161676	-2.521597	0.954171
C	2.499373	-2.598250	0.477512
H	-0.606339	-0.119379	0.657945
H	-2.060358	-0.006447	1.621020
H	-1.323478	-2.465475	1.759862
H	-1.781426	-3.443866	0.373371
H	-2.707922	-0.106274	-1.940078
H	-1.150740	1.800694	2.199144
H	-4.128751	-0.871156	-0.113142
H	-3.755025	-1.697055	1.402013
H	-3.833107	-2.602531	-0.117598
H	-3.169535	4.114174	-2.424693
H	-3.366060	1.820678	-3.312608
H	-2.538972	5.621723	-0.622636
H	5.792890	-1.275281	1.007481
H	7.013337	-2.374948	0.361858
H	5.890735	-2.934936	1.603360
H	6.213787	-1.931917	-1.992200
H	4.519872	-2.172320	-2.426700
H	4.982354	-0.822917	-1.384523
H	6.344827	-4.307938	-1.128134
H	5.206531	-4.881127	0.093834
H	4.651580	-4.568879	-1.553266
H	0.223025	-2.539345	-0.920502
H	-0.943206	4.069715	3.032687
H	-1.637110	6.002323	1.637210
H	1.028739	-2.481013	2.031967

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	1.451563
N1	C2	1.450988
N1	C7	1.456695
C2	H24	1.101697
C2	C3	1.508703
C2	H23	1.094534
C3	C8	1.371323
C3	C4	1.428289
C4	C9	1.417294
C4	C5	1.421909
C5	C13	1.414450
C5	C11	1.414311
C6	C20	1.465973
C6	C16	1.532929
C6	C15	1.532707
C6	C14	1.532091
C7	H25	1.101550
C7	C17	1.491682
C7	H26	1.094478
C8	H27	1.081043
C8	C12	1.409554
C9	C18	1.369317
C9	H28	1.081468
C10	H30	1.099962
C10	H29	1.089260
C10	H31	1.090294
C11	H32	1.083155
C11	C12	1.364580
C12	H33	1.082275
C13	C19	1.367420
C13	H34	1.083442
C14	H35	1.090534
C14	H36	1.091438
C14	H37	1.090538
C15	H38	1.091380
C15	H40	1.090523
C15	H39	1.090529
C16	H41	1.091597
C16	H43	1.090506
C16	H42	1.090512
C17	C21	1.336204
C17	H44	1.085422
C18	C19	1.408135
C18	H45	1.082211
C19	H46	1.082093
C20	C22	1.207437
C21	C22	1.422151
C21	H47	1.086721

Solvation input


CPCM Dielectric	-0.02139876Eh
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	-870.03106707	Eh
Nuclear Repulsion	1597.68692328	Eh
Electronic Energy	-2467.71799035	Eh
One Electron Energy	-4347.98240335	Eh
Two Electron Energy	1880.26441299	Eh
Potential Energy	-1735.89320172	Eh
Kinetic Energy	865.86213465	Eh
Virial Ratio	2.00481478
Dispersion correction	-0.018623476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.92198	-17.85860	0.06338
y	-17.43604	17.16809	-0.26795
z	-0.10775	0.51909	0.41134
μ [Debye]			1.25816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03106707	Eh
Final Single Point Energy	-870.04969055
CPCM Dielectric	-0.02139876	Eh
Nuclear Repulsion	1597.68692328	Eh
Dispersion correction	-0.018623476	Eh

Report data

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