terbinafine_CONF89_octanol

Title:	terbinafine_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466946
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_CONF89_octanol
N	1.076462	-0.224563	-0.654251
C	0.575804	1.049615	-0.028774
C	1.562737	1.635312	0.934920
C	2.726538	2.320596	0.476014
C	3.654153	2.806069	1.437526
C	-5.442201	-3.373913	-0.591798
C	0.238576	-0.646984	-1.831934
C	1.343011	1.494215	2.281659
C	3.007117	2.544243	-0.894249
C	1.243430	-1.316896	0.333700
C	3.391036	2.626614	2.815420
C	2.255042	1.993216	3.230357
C	4.825201	3.468537	1.002875
C	-5.391012	-4.646107	0.261787
C	-6.202430	-3.652142	-1.894210
C	-6.133973	-2.249323	0.186051
C	-1.162355	-0.983250	-1.460429
C	4.148698	3.191163	-1.284162
C	5.073032	3.653382	-0.328624
C	-4.076182	-2.958410	-0.918109
C	-1.617052	-2.239394	-1.489832
C	-2.951502	-2.607512	-1.180159
H	-0.355697	0.804336	0.478868
H	0.340437	1.730324	-0.846860
H	0.273222	0.183666	-2.537868
H	0.749033	-1.498650	-2.279458
H	0.453997	0.979451	2.626115
H	2.313221	2.219643	-1.660002
H	0.293538	-1.514351	0.822166
H	1.984491	-1.023722	1.070714
H	1.586269	-2.207978	-0.185436
H	4.103824	3.005643	3.537833
H	2.051790	1.864916	4.285230
H	5.524938	3.830470	1.746550
H	-4.849070	-4.479437	1.193621
H	-4.905191	-5.464219	-0.271427
H	-6.404049	-4.964439	0.514696
H	-5.729043	-4.448580	-2.469744
H	-7.223918	-3.962630	-1.667038
H	-6.253545	-2.763106	-2.524027
H	-5.610880	-2.028314	1.117470
H	-6.182824	-1.331243	-0.400938
H	-7.155093	-2.543145	0.435984
H	-1.828871	-0.169607	-1.197631
H	4.339493	3.354267	-2.336932
H	5.972769	4.160360	-0.651771
H	-0.944369	-3.046728	-1.767227
H	2.003725	-0.035891	-1.043725

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	1.482267
N1	H48	1.023281
N1	C2	1.505128
N1	C7	1.505799
C2	C3	1.498594
C2	H24	1.089967
C2	H23	1.088833
C3	C8	1.371821
C3	C4	1.426409
C4	C5	1.421499
C4	C9	1.416462
C5	C11	1.414223
C5	C13	1.413909
C6	C20	1.464626
C6	C14	1.532875
C6	C15	1.533505
C6	C16	1.532416
C7	C17	1.487850
C7	H25	1.090652
C7	H26	1.089118
C8	H27	1.083503
C8	C12	1.407420
C9	H28	1.083159
C9	C18	1.368848
C10	H30	1.085501
C10	H31	1.086769
C10	H29	1.086224
C11	H32	1.083333
C11	C12	1.365228
C12	H33	1.081910
C13	H34	1.083365
C13	C19	1.366923
C14	H35	1.090777
C14	H36	1.090709
C14	H37	1.091578
C15	H38	1.090710
C15	H40	1.090719
C15	H39	1.091535
C16	H43	1.091551
C16	H41	1.090877
C16	H42	1.090786
C17	H44	1.084122
C17	C21	1.336230
C18	H45	1.082280
C18	C19	1.407513
C19	H46	1.082117
C20	C22	1.206940
C21	C22	1.418508
C21	H47	1.086848

Solvation input


CPCM Dielectric	-0.09732723Eh
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	-870.50734321	Eh
Nuclear Repulsion	1611.56797924	Eh
Electronic Energy	-2482.07532245	Eh
One Electron Energy	-4354.46629666	Eh
Two Electron Energy	1872.39097421	Eh
Potential Energy	-1736.71203350	Eh
Kinetic Energy	866.20469029	Eh
Virial Ratio	2.00496725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.05976	25.69827	1.63850
y	-18.37776	17.91948	-0.45828
z	-3.72484	2.82546	-0.89939
μ [Debye]			4.89162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50734321	Eh
Dispersion correction	-0.02060061	Eh
Final Single Point Energy	-870.52794382	Eh
CPCM Dielectric	-0.09732723	Eh
Nuclear Repulsion	1611.56797924	Eh

Report data

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