terbinafine_CONF15_octanol

Title:	terbinafine_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465869
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_CONF15_octanol
N	2.388861	-1.288753	-0.315787
C	1.920614	-0.779932	1.022327
C	2.281634	0.654868	1.253652
C	1.517002	1.711039	0.672880
C	1.919840	3.053200	0.910638
C	-4.687905	-1.772325	-1.028282
C	1.674698	-2.557629	-0.702567
C	3.355566	0.953431	2.053858
C	0.365162	1.491490	-0.122098
C	3.860093	-1.470527	-0.356254
C	3.038976	3.311305	1.735817
C	3.734945	2.284829	2.306407
C	1.187578	4.113609	0.328681
C	-5.286052	-2.730812	-2.064195
C	-4.751485	-0.332980	-1.552088
C	-5.460206	-1.882269	0.290572
C	0.255457	-2.281370	-1.052986
C	-0.327001	2.538986	-0.666972
C	0.091240	3.865151	-0.449056
C	-3.287051	-2.130548	-0.791405
C	-0.771129	-2.700727	-0.308136
C	-2.127790	-2.405606	-0.598410
H	2.379939	-1.426693	1.768896
H	0.844583	-0.938372	1.067865
H	2.215358	-2.964506	-1.557215
H	1.773904	-3.248687	0.134429
H	3.922212	0.148354	2.506319
H	0.002760	0.487581	-0.301526
H	4.151246	-1.753950	-1.363820
H	4.138291	-2.251846	0.346361
H	4.348319	-0.538220	-0.088982
H	3.329988	4.339162	1.915826
H	4.583176	2.485659	2.946833
H	1.508829	5.131343	0.514327
H	-4.756221	-2.671140	-3.015715
H	-6.331549	-2.473788	-2.244442
H	-5.248777	-3.764727	-1.719085
H	-4.331307	0.371273	-0.832747
H	-4.205808	-0.225367	-2.490307
H	-5.789710	-0.048453	-1.732510
H	-5.050384	-1.214309	1.049275
H	-6.505393	-1.609838	0.133024
H	-5.433560	-2.899089	0.684174
H	0.077170	-1.703611	-1.954282
H	-1.206660	2.344796	-1.267153
H	-0.463605	4.683482	-0.888388
H	-0.580673	-3.287029	0.586801
H	2.156463	-0.586518	-1.024880

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	1.506221
N1	C10	1.482971
N1	H48	1.024673
N1	C7	1.506544
C2	H23	1.089332
C2	H24	1.088586
C2	C3	1.497497
C3	C4	1.427395
C3	C8	1.372151
C4	C9	1.416661
C4	C5	1.421339
C5	C11	1.414215
C5	C13	1.413983
C6	C20	1.465205
C6	C14	1.532838
C6	C16	1.532290
C6	C15	1.533013
C7	H25	1.090085
C7	H26	1.089938
C7	C17	1.487736
C8	C12	1.407242
C8	H27	1.083493
C9	C18	1.368658
C9	H28	1.082295
C10	H31	1.085815
C10	H29	1.086411
C10	H30	1.086978
C11	C12	1.365137
C11	H32	1.083320
C12	H33	1.081653
C13	H34	1.083259
C13	C19	1.366954
C14	H35	1.090721
C14	H36	1.091611
C14	H37	1.090629
C15	H38	1.090859
C15	H39	1.090687
C15	H40	1.091521
C16	H43	1.090667
C16	H41	1.090759
C16	H42	1.091538
C17	H44	1.085323
C17	C21	1.335867
C18	C19	1.407525
C18	H45	1.082463
C19	H46	1.081911
C20	C22	1.206976
C21	C22	1.418409
C21	H47	1.086709

Solvation input


CPCM Dielectric	-0.09713303Eh
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	-870.50803576	Eh
Nuclear Repulsion	1671.66324518	Eh
Electronic Energy	-2542.17128094	Eh
One Electron Energy	-4474.65512584	Eh
Two Electron Energy	1932.48384489	Eh
Potential Energy	-1736.70851863	Eh
Kinetic Energy	866.20048287	Eh
Virial Ratio	2.00497293

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.63928	17.50860	3.86932
y	-13.06818	11.00953	-2.05865
z	-6.34766	5.90119	-0.44647
μ [Debye]			11.19806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50803576	Eh
Dispersion correction	-0.02157891	Eh
Final Single Point Energy	-870.52961467	Eh
CPCM Dielectric	-0.09713303	Eh
Nuclear Repulsion	1671.66324518	Eh

Report data

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