terbinafine_CONF14_octanol

Title:	terbinafine_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465862
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_CONF14_octanol
N	2.346274	-1.236019	-0.346850
C	1.878061	-0.763548	1.004356
C	2.281629	0.651391	1.289806
C	1.560302	1.750716	0.734831
C	2.005515	3.070448	1.021820
C	-4.753381	-1.878983	-1.115187
C	1.628461	-2.489793	-0.769786
C	3.360437	0.887115	2.104297
C	0.414610	1.596799	-0.083926
C	3.816176	-1.419959	-0.394991
C	3.131034	3.263173	1.855913
C	3.789365	2.195290	2.394886
C	1.310423	4.174225	0.475795
C	-4.931056	-0.355513	-1.111290
C	-5.609028	-2.506527	-0.009273
C	-5.164966	-2.446805	-2.478296
C	0.203628	-2.207602	-1.095088
C	-0.238030	2.685399	-0.596655
C	0.213734	3.989023	-0.319015
C	-3.343429	-2.190816	-0.871709
C	-0.814887	-2.700311	-0.384827
C	-2.178191	-2.432433	-0.669692
H	2.309040	-1.450696	1.731584
H	0.797242	-0.890166	1.031065
H	2.157907	-2.863845	-1.646436
H	1.738280	-3.212586	0.038442
H	3.895693	0.050004	2.536405
H	0.026105	0.611110	-0.307584
H	4.104344	-1.692720	-1.406453
H	4.097536	-2.209151	0.297577
H	4.307127	-0.491471	-0.120062
H	3.458760	4.273919	2.066957
H	4.644016	2.345318	3.040940
H	1.660264	5.174077	0.702742
H	-4.330051	0.116973	-1.889218
H	-4.643326	0.075792	-0.151782
H	-5.977091	-0.102793	-1.293670
H	-5.503346	-3.591851	0.008645
H	-5.334543	-2.122140	0.973780
H	-6.662028	-2.274359	-0.178467
H	-4.572439	-2.014926	-3.285717
H	-5.045641	-3.530287	-2.512016
H	-6.214488	-2.217810	-2.671056
H	0.014470	-1.578297	-1.958865
H	-1.112805	2.542729	-1.217772
H	-0.312992	4.840379	-0.730062
H	-0.612857	-3.338663	0.471345
H	2.113663	-0.513282	-1.035078

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	1.506058
N1	C10	1.482148
N1	H48	1.024751
N1	C7	1.505350
C2	H23	1.089392
C2	H24	1.088538
C2	C3	1.498800
C3	C4	1.427174
C3	C8	1.372147
C4	C9	1.416568
C4	C5	1.422065
C5	C11	1.414089
C5	C13	1.414079
C6	C14	1.533801
C6	C20	1.464406
C6	C16	1.532935
C6	C15	1.532641
C7	H25	1.090295
C7	H26	1.089827
C7	C17	1.488490
C8	C12	1.407033
C8	H27	1.083499
C9	C18	1.368897
C9	H28	1.082840
C10	H31	1.085684
C10	H29	1.086506
C10	H30	1.087032
C11	C12	1.365381
C11	H32	1.083306
C12	H33	1.081814
C13	H34	1.083327
C13	C19	1.367022
C14	H36	1.090627
C14	H35	1.090698
C14	H37	1.091476
C15	H38	1.090604
C15	H40	1.091484
C15	H39	1.090637
C16	H41	1.090659
C16	H43	1.091371
C16	H42	1.090554
C17	C21	1.335891
C17	H44	1.085318
C18	C19	1.407342
C18	H45	1.082300
C19	H46	1.082223
C20	C22	1.207050
C21	H47	1.086895
C21	C22	1.418275

Solvation input


CPCM Dielectric	-0.09723233Eh
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	-870.50825756	Eh
Nuclear Repulsion	1664.37127490	Eh
Electronic Energy	-2534.87953246	Eh
One Electron Energy	-4460.09196827	Eh
Two Electron Energy	1925.21243582	Eh
Potential Energy	-1736.70295879	Eh
Kinetic Energy	866.19470123	Eh
Virial Ratio	2.00497989

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.09512	17.90839	3.81327
y	-13.45204	11.46930	-1.98273
z	-6.99025	6.47169	-0.51856
μ [Debye]			11.00372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50825756	Eh
Dispersion correction	-0.02134425	Eh
Final Single Point Energy	-870.52960181	Eh
CPCM Dielectric	-0.09723233	Eh
Nuclear Repulsion	1664.3712749	Eh

Report data

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