terbinafine_CONF152_octanol

Title:	terbinafine_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465870
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_CONF152_octanol
N	1.345204	-0.563899	-1.106240
C	1.403165	-0.116476	0.326031
C	1.379312	1.379690	0.448754
C	2.553121	2.154725	0.678851
C	2.423192	3.568767	0.773661
C	-5.100298	-3.321612	-0.003575
C	1.072557	-2.039590	-1.225842
C	0.161552	2.005069	0.335672
C	3.846680	1.594930	0.820802
C	2.558120	-0.191242	-1.871692
C	1.150486	4.167599	0.637392
C	0.039837	3.402405	0.422046
C	3.572548	4.360924	1.002698
C	-5.696738	-2.076679	0.664027
C	-4.990763	-4.457350	1.019779
C	-5.982980	-3.758177	-1.177671
C	-0.251239	-2.409728	-0.645151
C	4.939177	2.387882	1.043532
C	4.805078	3.786611	1.135318
C	-3.760815	-3.000890	-0.501033
C	-1.361917	-2.413847	-1.388938
C	-2.650382	-2.733099	-0.890836
H	2.279502	-0.586897	0.766766
H	0.525184	-0.532101	0.816959
H	1.112160	-2.269047	-2.289949
H	1.896264	-2.552020	-0.729795
H	-0.730975	1.408614	0.180874
H	3.988142	0.524624	0.758085
H	2.434052	-0.512836	-2.902180
H	3.421023	-0.685251	-1.432936
H	2.689527	0.886229	-1.848052
H	1.069208	5.245349	0.711001
H	-0.934983	3.861383	0.325083
H	3.457127	5.435935	1.071493
H	-6.693798	-2.304036	1.045599
H	-5.787549	-1.250171	-0.041907
H	-5.084803	-1.741295	1.502346
H	-4.368524	-4.170034	1.868285
H	-5.981829	-4.710965	1.400258
H	-4.562316	-5.355504	0.573292
H	-6.076282	-2.966785	-1.922489
H	-5.578565	-4.642311	-1.672081
H	-6.984356	-4.002372	-0.818597
H	-0.295206	-2.674869	0.404300
H	5.916527	1.935947	1.152107
H	5.678256	4.400855	1.311693
H	-1.299989	-2.166954	-2.446202
H	0.550977	-0.084921	-1.542199

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	H48	1.024830
N1	C7	1.505425
N1	C2	1.501648
N1	C10	1.481876
C2	C3	1.501380
C2	H23	1.087892
C2	H24	1.088396
C3	C4	1.425290
C3	C8	1.373618
C4	C5	1.423160
C4	C9	1.416621
C5	C13	1.414563
C5	C11	1.413135
C6	C15	1.532694
C6	C20	1.464425
C6	C16	1.532390
C6	C14	1.533392
C7	H26	1.089560
C7	H25	1.089285
C7	C17	1.492193
C8	C12	1.405284
C8	H27	1.084585
C9	C18	1.368185
C9	H28	1.081434
C10	H31	1.085712
C10	H30	1.086809
C10	H29	1.086610
C11	H32	1.083314
C11	C12	1.365810
C12	H33	1.081821
C13	H34	1.083376
C13	C19	1.366219
C14	H37	1.090745
C14	H35	1.091521
C14	H36	1.090736
C15	H40	1.090687
C15	H39	1.091465
C15	H38	1.090731
C16	H42	1.090727
C16	H41	1.090761
C16	H43	1.091476
C17	C21	1.336728
C17	H44	1.083319
C18	H45	1.082242
C18	C19	1.408137
C19	H46	1.082055
C20	C22	1.206946
C21	H47	1.087473
C21	C22	1.417804

Solvation input


CPCM Dielectric	-0.09761887Eh
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	-870.50596497	Eh
Nuclear Repulsion	1621.79703626	Eh
Electronic Energy	-2492.30300123	Eh
One Electron Energy	-4374.97786530	Eh
Two Electron Energy	1882.67486407	Eh
Potential Energy	-1736.71643899	Eh
Kinetic Energy	866.21047402	Eh
Virial Ratio	2.00495895

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.21054	20.31427	2.10374
y	-18.30140	17.37052	-0.93088
z	-3.53033	1.75036	-1.77996
μ [Debye]			7.39332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50596497	Eh
Dispersion correction	-0.02049394	Eh
Final Single Point Energy	-870.52645891	Eh
CPCM Dielectric	-0.09761887	Eh
Nuclear Repulsion	1621.79703626	Eh

Report data

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