terbinafine_CONF237_water

Title:	terbinafine_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433384
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_CONF237_water
N	-1.832845	-1.192037	0.414128
C	-1.460653	-0.105965	1.316117
C	-2.388209	1.079230	1.212161
C	-2.039524	2.273411	0.513361
C	-2.978922	3.342825	0.460006
C	5.062050	-2.775912	-1.062082
C	-1.113866	-2.422850	0.733670
C	-3.620152	0.999129	1.815455
C	-0.793650	2.456044	-0.140271
C	-1.671257	-0.827523	-0.979776
C	-4.235015	3.205279	1.091998
C	-4.548328	2.054491	1.759066
C	-2.643969	4.534895	-0.226371
C	5.770680	-2.429056	0.251408
C	5.322358	-1.675109	-2.097150
C	5.579709	-4.116564	-1.593188
C	0.375240	-2.364961	0.563373
C	-0.498205	3.620616	-0.794900
C	-1.431508	4.675489	-0.840176
C	3.618721	-2.872880	-0.822236
C	1.023171	-3.002984	-0.416695
C	2.429389	-2.929474	-0.619278
H	-0.419486	0.209990	1.179164
H	-1.522002	-0.494131	2.335533
H	-1.346287	-2.685869	1.769557
H	-1.517697	-3.221906	0.106988
H	-3.884903	0.100616	2.360190
H	-0.055277	1.666601	-0.125506
H	-0.653161	-0.518223	-1.251344
H	-2.346012	-0.010375	-1.237204
H	-1.939238	-1.675987	-1.611888
H	-4.940135	4.026423	1.043324
H	-5.507763	1.949176	2.249325
H	-3.369908	5.338806	-0.253848
H	5.417711	-1.478895	0.653796
H	6.845801	-2.345359	0.082711
H	5.607910	-3.198965	1.006453
H	6.394005	-1.589556	-2.286208
H	4.829587	-1.897089	-3.044404
H	4.963458	-0.706995	-1.746359
H	6.652463	-4.050361	-1.783567
H	5.414499	-4.919845	-0.874304
H	5.088092	-4.389967	-2.527452
H	0.942117	-1.756739	1.261658
H	0.461363	3.733139	-1.282408
H	-1.184480	5.592057	-1.359677
H	0.460331	-3.606083	-1.125266

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	1.460801
N1	C10	1.449810
N1	C2	1.460022
C2	C3	1.508593
C2	H24	1.092541
C2	H23	1.096637
C3	C4	1.426875
C3	C8	1.374068
C4	C5	1.424416
C4	C9	1.418729
C5	C11	1.412835
C5	C13	1.415746
C6	C16	1.532120
C6	C20	1.466331
C6	C14	1.532228
C6	C15	1.533262
C7	H25	1.093737
C7	H26	1.092840
C7	C17	1.499930
C8	H27	1.083584
C8	C12	1.406584
C9	C18	1.368231
C9	H28	1.081033
C10	H29	1.098151
C10	H30	1.090548
C10	H31	1.091453
C11	C12	1.366550
C11	H32	1.083439
C12	H33	1.082571
C13	C19	1.366230
C13	H34	1.083520
C14	H37	1.090572
C14	H35	1.090555
C14	H36	1.091489
C15	H40	1.090462
C15	H38	1.091554
C15	H39	1.090591
C16	H42	1.090573
C16	H43	1.090544
C16	H41	1.091526
C17	H44	1.085765
C17	C21	1.336945
C18	H45	1.082172
C18	C19	1.409206
C19	H46	1.082128
C20	C22	1.207852
C21	C22	1.422636
C21	H47	1.087470

Solvation input


CPCM Dielectric	-0.02274226Eh
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	-870.02987139	Eh
Nuclear Repulsion	1608.02814034	Eh
Electronic Energy	-2478.05801173	Eh
One Electron Energy	-4368.50765183	Eh
Two Electron Energy	1890.44964010	Eh
Potential Energy	-1735.88319009	Eh
Kinetic Energy	865.85331870	Eh
Virial Ratio	2.00482363
Dispersion correction	-0.019861759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.19434	-22.55705	0.63728
y	-14.94272	15.02854	0.08582
z	-6.12210	6.10396	-0.01814
μ [Debye]			1.63512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02987139	Eh
Final Single Point Energy	-870.04973315
CPCM Dielectric	-0.02274226	Eh
Nuclear Repulsion	1608.02814034	Eh
Dispersion correction	-0.019861759	Eh

Report data

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