terbinafine_CONF139_water

Title:	terbinafine_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465922
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_CONF139_water
N	4.578079	-1.399361	0.391361
C	3.459179	-1.491922	-0.535417
C	2.080953	-1.440132	0.080678
C	1.532302	-0.216866	0.568107
C	0.240216	-0.221187	1.160521
C	-4.054694	1.288532	-0.159737
C	1.374452	0.159799	-3.030937
C	1.342372	-2.591008	0.198658
C	2.204212	1.025150	0.445644
C	4.585757	-2.459606	1.380559
C	-0.478957	-1.435207	1.260952
C	0.061499	-2.596540	0.787036
C	-0.328037	0.995910	1.605263
C	-5.190591	1.314821	-1.200143
C	-3.787327	2.701814	0.368183
C	-4.411743	0.333684	0.986754
C	0.284154	0.745254	-2.481055
C	1.626462	2.188028	0.877174
C	0.345299	2.176669	1.465629
C	-2.877611	0.794220	-0.840684
C	-0.730010	-0.084159	-1.978776
C	-1.880835	0.387363	-1.408750
H	3.554950	-2.431732	-1.083668
H	3.567673	-0.700814	-1.281564
H	2.188541	0.750579	-3.427760
H	1.461340	-0.917591	-3.094580
H	1.752607	-3.521805	-0.175626
H	3.180829	1.071806	-0.017834
H	5.447302	-2.339648	2.036698
H	4.688808	-3.427133	0.886492
H	3.694614	-2.511166	2.016894
H	-1.467157	-1.423820	1.705923
H	-0.489315	-3.525379	0.857909
H	-1.318575	0.976276	2.045330
H	-6.089604	1.687729	-0.707865
H	-5.399853	0.319622	-1.590474
H	-4.956233	1.976186	-2.033440
H	-2.975098	2.704657	1.095488
H	-3.530321	3.386479	-0.439565
H	-4.685721	3.075049	0.860675
H	-4.605603	-0.674004	0.620804
H	-3.612382	0.287515	1.726667
H	-5.312207	0.698540	1.481877
H	0.186383	1.820044	-2.415064
H	2.153785	3.125958	0.761532
H	-0.103155	3.103922	1.797702
H	-0.601135	-1.162660	-2.044977
H	4.530599	-0.512723	0.878072

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	C10	1.450066
N1	C2	1.455824
N1	H48	1.012556
C2	H24	1.092867
C2	C3	1.510550
C2	H23	1.092243
C3	C8	1.372566
C3	C4	1.426529
C4	C5	1.421429
C4	C9	1.417415
C5	C11	1.414617
C5	C13	1.414932
C6	C20	1.446913
C6	C15	1.532172
C6	C14	1.540584
C6	C16	1.534164
C7	H25	1.081310
C7	C17	1.354207
C7	H26	1.082760
C8	H27	1.083865
C8	C12	1.409558
C9	H28	1.082021
C9	C18	1.368320
C10	H29	1.089572
C10	H30	1.091252
C10	H31	1.096228
C11	H32	1.083821
C11	C12	1.365790
C12	H33	1.082202
C13	H34	1.084071
C13	C19	1.366408
C14	H37	1.089363
C14	H35	1.090698
C14	H36	1.089298
C15	H40	1.090396
C15	H38	1.090274
C15	H39	1.089622
C16	H42	1.090221
C16	H43	1.090460
C16	H41	1.089466
C17	H44	1.081244
C17	C21	1.403118
C18	H45	1.082199
C18	C19	1.409889
C19	H46	1.082211
C20	C22	1.217290
C21	H47	1.088189
C21	C22	1.368087

Solvation input


CPCM Dielectric	-0.09722206Eh
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	-870.41796780	Eh
Nuclear Repulsion	1759.93285278	Eh
Electronic Energy	-2630.35082058	Eh
One Electron Energy	-4651.11318049	Eh
Two Electron Energy	2020.76235992	Eh
Potential Energy	-1736.64779314	Eh
Kinetic Energy	866.22982533	Eh
Virial Ratio	2.00483491

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.17597	5.98967	-2.18631
y	1.61770	-0.77107	0.84663
z	0.38866	-3.46604	-3.07738
μ [Debye]			9.83349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.4179678	Eh
Dispersion correction	-0.02723517	Eh
Final Single Point Energy	-870.44520297	Eh
CPCM Dielectric	-0.09722206	Eh
Nuclear Repulsion	1759.93285278	Eh

Report data

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