terbinafine_CONF180_octanol

Title:	terbinafine_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433491
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF180_octanol
N	-1.614860	-1.184310	0.521359
C	-1.450541	0.147250	-0.024865
C	-2.421403	1.158783	0.540306
C	-2.194016	2.553737	0.339478
C	-3.123064	3.493703	0.864984
C	5.151913	-3.080530	-1.195820
C	-1.178712	-2.236650	-0.385686
C	-3.545850	0.761196	1.216337
C	-1.078098	3.053195	-0.377524
C	-1.023388	-1.306332	1.837433
C	-4.261142	3.033345	1.566804
C	-4.467280	1.694457	1.731675
C	-2.898707	4.877062	0.673495
C	5.542237	-4.358827	-1.945931
C	5.941115	-2.990013	0.115206
C	5.450407	-1.855554	-2.067246
C	0.281585	-2.216703	-0.730330
C	-0.889506	4.398040	-0.550042
C	-1.806718	5.323799	-0.017222
C	3.718124	-3.114648	-0.891574
C	1.147961	-3.154477	-0.335745
C	2.536510	-3.128675	-0.643109
H	-1.602699	0.101239	-1.108519
H	-0.422315	0.510869	0.116426
H	-1.435573	-3.199870	0.063343
H	-1.765253	-2.151021	-1.305614
H	-3.729081	-0.295315	1.361248
H	-0.357025	2.369443	-0.804656
H	-1.201786	-2.306619	2.235478
H	-1.482705	-0.596669	2.526404
H	0.060862	-1.125929	1.855413
H	-4.963604	3.756068	1.964462
H	-5.340665	1.338063	2.263051
H	-3.612593	5.581550	1.083914
H	6.608642	-4.342997	-2.179619
H	4.993981	-4.453186	-2.884158
H	5.343106	-5.248572	-1.347112
H	5.743155	-3.848176	0.758814
H	7.012441	-2.966584	-0.094298
H	5.688209	-2.085820	0.670766
H	5.180585	-0.929346	-1.557897
H	6.516145	-1.812508	-2.300309
H	4.902121	-1.894599	-3.009516
H	0.644340	-1.378339	-1.318290
H	-0.028140	4.753324	-1.101167
H	-1.645762	6.384845	-0.158287
H	0.795104	-3.995643	0.255871

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C10	1.448026
N1	C2	1.448590
N1	C7	1.456151
C2	C3	1.511685
C2	H23	1.095251
C2	H24	1.099741
C3	C4	1.427562
C3	C8	1.370939
C4	C5	1.422260
C4	C9	1.417330
C5	C11	1.414108
C5	C13	1.414456
C6	C20	1.466111
C6	C14	1.532665
C6	C15	1.532913
C6	C16	1.532660
C7	H25	1.093342
C7	H26	1.094363
C7	C17	1.500548
C8	H27	1.082030
C8	C12	1.409107
C9	C18	1.368918
C9	H28	1.081621
C10	H30	1.090539
C10	H29	1.091256
C10	H31	1.099303
C11	C12	1.364660
C11	H32	1.083473
C12	H33	1.082672
C13	C19	1.367152
C13	H34	1.083688
C14	H37	1.090818
C14	H35	1.091824
C14	H36	1.090760
C15	H39	1.091870
C15	H38	1.090808
C15	H40	1.090951
C16	H41	1.090918
C16	H42	1.091773
C16	H43	1.090878
C17	H44	1.086344
C17	C21	1.336310
C18	H45	1.082551
C18	C19	1.407908
C19	H46	1.082416
C20	C22	1.207536
C21	C22	1.422395
C21	H47	1.087234

Solvation input


CPCM Dielectric	-0.01873004Eh
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	-870.04319839	Eh
Nuclear Repulsion	1585.67200365	Eh
Electronic Energy	-2455.71520204	Eh
One Electron Energy	-4323.66686671	Eh
Two Electron Energy	1867.95166467	Eh
Potential Energy	-1735.89420244	Eh
Kinetic Energy	865.85100405	Eh
Virial Ratio	2.00484170
Dispersion correction	-0.018997722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.56012	-23.93750	0.62262
y	-16.90807	16.87413	-0.03394
z	-3.75521	3.55277	-0.20245
μ [Debye]			1.66637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04319839	Eh
Final Single Point Energy	-870.06219611
CPCM Dielectric	-0.01873004	Eh
Nuclear Repulsion	1585.67200365	Eh
Dispersion correction	-0.018997722	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License