terbinafine_CONF175_octanol

Title:	terbinafine_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465878
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_CONF175_octanol
N	2.136709	-1.608050	0.579874
C	1.988271	-0.493667	1.576428
C	2.593836	0.789550	1.081512
C	1.812019	1.935610	0.752461
C	2.479952	3.087929	0.248191
C	-4.882616	-2.248334	-0.976742
C	1.467191	-1.361103	-0.746070
C	3.960146	0.837941	0.947407
C	0.405904	2.005994	0.915927
C	1.736553	-2.904188	1.178695
C	3.884871	3.078879	0.101223
C	4.613896	1.978641	0.452068
C	1.729724	4.237167	-0.094975
C	-5.407326	-3.681717	-1.113748
C	-5.422023	-1.383592	-2.122342
C	-5.319264	-1.659528	0.369565
C	-0.016993	-1.303751	-0.654630
C	-0.291215	3.134066	0.579301
C	0.373023	4.262336	0.061557
C	-3.419131	-2.260510	-1.036219
C	-0.794739	-2.289870	-1.111566
C	-2.212629	-2.257784	-1.070567
H	2.503964	-0.833675	2.474207
H	0.931933	-0.424525	1.819967
H	1.879476	-0.430110	-1.134521
H	1.792997	-2.171625	-1.396749
H	4.558256	-0.021842	1.230647
H	-0.141583	1.169209	1.327157
H	0.698131	-2.857686	1.492711
H	2.372272	-3.100723	2.037442
H	1.866019	-3.691609	0.441218
H	4.376272	3.963793	-0.284862
H	5.691357	1.977700	0.355292
H	2.254030	5.102451	-0.482394
H	-6.497816	-3.684893	-1.065811
H	-5.034987	-4.320755	-0.312054
H	-5.111390	-4.125046	-2.065355
H	-5.126465	-1.779866	-3.094577
H	-6.512796	-1.361023	-2.086426
H	-5.062012	-0.356460	-2.050864
H	-4.945569	-2.254561	1.203993
H	-4.958711	-0.637565	0.494146
H	-6.408963	-1.641563	0.431222
H	-0.468308	-0.411270	-0.238597
H	-1.364279	3.160838	0.717599
H	-0.192177	5.146586	-0.202462
H	-0.341496	-3.175704	-1.548810
H	3.134659	-1.683461	0.366420

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	1.502333
N1	C10	1.482796
N1	H48	1.023305
N1	C7	1.505777
C2	H24	1.086251
C2	H23	1.089749
C2	C3	1.502763
C3	C8	1.373728
C3	C4	1.425821
C4	C9	1.417334
C4	C5	1.424171
C5	C11	1.412614
C5	C13	1.414692
C6	C20	1.464744
C6	C16	1.532937
C6	C14	1.532540
C6	C15	1.533342
C7	H26	1.089256
C7	H25	1.089780
C7	C17	1.488104
C8	C12	1.404972
C8	H27	1.084983
C9	C18	1.368151
C9	H28	1.081231
C10	H29	1.085859
C10	H30	1.086375
C10	H31	1.086584
C11	H32	1.083333
C11	C12	1.365684
C12	H33	1.081799
C13	H34	1.083377
C13	C19	1.365933
C14	H35	1.091548
C14	H37	1.090722
C14	H36	1.090742
C15	H40	1.090742
C15	H39	1.091597
C15	H38	1.090701
C16	H43	1.091590
C16	H41	1.090863
C16	H42	1.090838
C17	H44	1.083186
C17	C21	1.336454
C18	C19	1.407929
C18	H45	1.082270
C19	H46	1.082153
C20	C22	1.206994
C21	C22	1.418845
C21	H47	1.086882

Solvation input


CPCM Dielectric	-0.09894694Eh
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	-870.50470740	Eh
Nuclear Repulsion	1659.39239597	Eh
Electronic Energy	-2529.89710337	Eh
One Electron Energy	-4450.33393637	Eh
Two Electron Energy	1920.43683300	Eh
Potential Energy	-1736.70861195	Eh
Kinetic Energy	866.20390456	Eh
Virial Ratio	2.00496512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.93628	22.28419	3.34791
y	-17.39314	14.74057	-2.65257
z	-1.35270	2.37141	1.01870
μ [Debye]			11.16147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.5047074	Eh
Dispersion correction	-0.02136375	Eh
Final Single Point Energy	-870.52607114	Eh
CPCM Dielectric	-0.09894694	Eh
Nuclear Repulsion	1659.39239597	Eh

Report data

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