terbinafine_CONF130_octanol

Title:	terbinafine_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465855
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_CONF130_octanol
N	2.747546	-1.742468	0.253811
C	2.270617	-0.838584	1.354937
C	2.441028	0.616100	1.017243
C	1.334118	1.501264	0.864477
C	1.593204	2.851575	0.493697
C	-4.398917	-1.722983	-0.941873
C	2.014320	-1.574455	-1.049309
C	3.719855	1.095057	0.864504
C	-0.014124	1.121958	1.080659
C	2.774111	-3.153046	0.714031
C	2.924560	3.288735	0.315554
C	3.969907	2.431406	0.509403
C	0.512565	3.747248	0.315009
C	-5.129808	-0.379386	-0.845169
C	-4.650085	-2.546998	0.326336
C	-4.892548	-2.496693	-2.169989
C	0.568195	-1.906712	-0.949426
C	-1.037229	2.012884	0.905795
C	-0.776348	3.339057	0.509974
C	-2.960314	-1.480401	-1.074201
C	-0.381786	-1.018633	-1.254296
C	-1.772349	-1.290402	-1.172952
H	2.870147	-1.098915	2.226985
H	1.245175	-1.125351	1.569051
H	2.169201	-0.546922	-1.375166
H	2.526075	-2.231882	-1.754117
H	4.565230	0.433817	1.023856
H	-0.257302	0.117534	1.396256
H	3.121150	-3.784694	-0.099046
H	1.779904	-3.458450	1.025893
H	3.456593	-3.232955	1.555606
H	3.104136	4.319818	0.035371
H	4.990252	2.771917	0.393460
H	0.727838	4.768371	0.023706
H	-4.963302	0.229863	-1.734311
H	-4.799915	0.192460	0.023586
H	-6.204227	-0.546510	-0.748200
H	-4.138497	-3.509540	0.284025
H	-4.307265	-2.020251	1.218056
H	-5.718621	-2.739327	0.439754
H	-4.728781	-1.933019	-3.089222
H	-4.385369	-3.457493	-2.266739
H	-5.963244	-2.689179	-2.080016
H	0.293340	-2.913445	-0.655277
H	-2.057887	1.694154	1.074749
H	-1.596265	4.031443	0.370570
H	-0.101615	-0.017707	-1.568775
H	3.717852	-1.489039	0.050445

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	1.502314
N1	C10	1.483994
N1	H48	1.023268
N1	C7	1.504650
C2	C3	1.503058
C2	H24	1.086099
C2	H23	1.089806
C3	C8	1.374092
C3	C4	1.425518
C4	C5	1.424059
C4	C9	1.417168
C5	C13	1.414899
C5	C11	1.412570
C6	C15	1.533115
C6	C16	1.533156
C6	C20	1.464901
C6	C14	1.532582
C7	H26	1.091264
C7	C17	1.487161
C7	H25	1.089034
C8	C12	1.405152
C8	H27	1.085030
C9	H28	1.080558
C9	C18	1.367871
C10	H31	1.086469
C10	H30	1.085807
C10	H29	1.086513
C11	H32	1.083458
C11	C12	1.365775
C12	H33	1.081894
C13	H34	1.083463
C13	C19	1.365990
C14	H35	1.090634
C14	H37	1.091655
C14	H36	1.091134
C15	H39	1.090941
C15	H40	1.091615
C15	H38	1.090871
C16	H42	1.090746
C16	H41	1.090659
C16	H43	1.091575
C17	C21	1.335700
C17	H44	1.084242
C18	C19	1.408356
C18	H45	1.082533
C19	H46	1.082172
C20	C22	1.207109
C21	H47	1.085931
C21	C22	1.419204

Solvation input


CPCM Dielectric	-0.09903382Eh
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	-870.50405094	Eh
Nuclear Repulsion	1713.42710197	Eh
Electronic Energy	-2583.93115291	Eh
One Electron Energy	-4558.55478253	Eh
Two Electron Energy	1974.62362963	Eh
Potential Energy	-1736.70895524	Eh
Kinetic Energy	866.20490430	Eh
Virial Ratio	2.00496320

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.81757	18.18900	4.37143
y	-17.15219	14.18834	-2.96385
z	-2.38065	2.89258	0.51193
μ [Debye]			13.48732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50405094	Eh
Dispersion correction	-0.02328866	Eh
Final Single Point Energy	-870.5273396	Eh
CPCM Dielectric	-0.09903382	Eh
Nuclear Repulsion	1713.42710197	Eh

Report data

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