terbinafine_CONF160_octanol

Title:	terbinafine_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465871
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_CONF160_octanol
N	0.861059	-0.406929	-0.249222
C	2.228276	-0.198010	0.338877
C	2.363897	1.147711	0.987852
C	3.048689	2.234830	0.371040
C	3.126894	3.470736	1.070379
C	-5.548008	-3.473102	-0.668757
C	0.672890	-1.849353	-0.637964
C	1.805145	1.312729	2.231569
C	3.661587	2.152042	-0.903020
C	0.573599	0.517733	-1.372429
C	2.524776	3.596246	2.342267
C	1.875677	2.539226	2.913324
C	3.808246	4.562321	0.483382
C	-5.799005	-3.938364	-2.106585
C	-6.320589	-2.176087	-0.399726
C	-5.992872	-4.558120	0.317596
C	-0.745694	-2.146985	-0.986281
C	4.315873	3.224860	-1.443058
C	4.393235	4.444971	-0.745138
C	-4.116851	-3.215327	-0.486594
C	-1.576800	-2.687956	-0.090252
C	-2.942518	-2.980152	-0.335773
H	2.943635	-0.380502	-0.459586
H	2.358987	-0.981813	1.083320
H	1.351774	-2.038823	-1.469531
H	0.995469	-2.443252	0.216368
H	1.303966	0.476663	2.706639
H	3.623775	1.230805	-1.467035
H	1.274151	0.321574	-2.179377
H	0.670573	1.543775	-1.031571
H	-0.443846	0.359030	-1.716635
H	2.591330	4.544292	2.861269
H	1.421377	2.634543	3.890204
H	3.860387	5.495904	1.029692
H	-5.483244	-3.185940	-2.830033
H	-6.864440	-4.121969	-2.254964
H	-5.265341	-4.863901	-2.325123
H	-6.165250	-1.824829	0.620884
H	-6.015810	-1.382042	-1.082234
H	-7.389617	-2.346690	-0.537530
H	-5.453841	-5.491698	0.152495
H	-5.828216	-4.249822	1.350590
H	-7.058228	-4.758990	0.192473
H	-1.091543	-1.914199	-1.986123
H	4.779422	3.135438	-2.416467
H	4.914834	5.284806	-1.184518
H	-1.204121	-2.935062	0.900595
H	0.178669	-0.210046	0.489658

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	C2	1.502927
N1	H48	1.024872
N1	C7	1.505694
N1	C10	1.482979
C2	C3	1.500176
C2	H24	1.088865
C2	H23	1.087467
C3	C4	1.425210
C3	C8	1.373414
C4	C5	1.422201
C4	C9	1.416237
C5	C11	1.412798
C5	C13	1.414342
C6	C14	1.531933
C6	C20	1.465552
C6	C16	1.532338
C6	C15	1.533462
C7	C17	1.490735
C7	H26	1.089338
C7	H25	1.090085
C8	H27	1.084379
C8	C12	1.405012
C9	H28	1.080842
C9	C18	1.367724
C10	H31	1.085753
C10	H30	1.085518
C10	H29	1.086470
C11	H32	1.082859
C11	C12	1.365550
C12	H33	1.081558
C13	H34	1.082936
C13	C19	1.365740
C14	H35	1.090515
C14	H36	1.091274
C14	H37	1.090493
C15	H38	1.090485
C15	H40	1.091291
C15	H39	1.090511
C16	H42	1.090521
C16	H43	1.091324
C16	H41	1.090587
C17	C21	1.336508
C17	H44	1.083275
C18	C19	1.407746
C18	H45	1.081850
C19	H46	1.081870
C20	C22	1.207109
C21	C22	1.418043
C21	H47	1.087073

Solvation input


CPCM Dielectric	-0.09816268Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.50628458	Eh
Nuclear Repulsion	1598.16778718	Eh
Electronic Energy	-2468.67407176	Eh
One Electron Energy	-4327.72621663	Eh
Two Electron Energy	1859.05214487	Eh
Potential Energy	-1736.73156293	Eh
Kinetic Energy	866.22527835	Eh
Virial Ratio	2.00494214

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.56267	25.81135	1.24868
y	-16.97194	16.36685	-0.60509
z	-6.95260	6.51569	-0.43691
μ [Debye]			3.69763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50628458	Eh
Dispersion correction	-0.02011136	Eh
Final Single Point Energy	-870.52639594	Eh
CPCM Dielectric	-0.09816268	Eh
Nuclear Repulsion	1598.16778718	Eh

Report data

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