terbinafine_CONF84_octanol

Title:	terbinafine_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433432
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_CONF84_octanol
N	-1.677427	-1.096490	0.317113
C	-2.921801	-0.406420	0.023121
C	-3.011648	0.935326	0.699614
C	-2.141999	2.004130	0.331250
C	-2.263681	3.255280	0.995070
C	4.954264	-2.588526	-1.168220
C	-1.458514	-2.240101	-0.540468
C	-3.944964	1.142442	1.682465
C	-1.163406	1.878119	-0.685497
C	-1.564008	-1.446597	1.716936
C	-3.241097	3.417819	2.005630
C	-4.066279	2.383078	2.340012
C	-1.408320	4.322083	0.631613
C	5.662336	-2.802466	0.174790
C	5.587268	-1.400429	-1.901420
C	5.079475	-3.852140	-2.026092
C	-0.015858	-2.562504	-0.767473
C	-0.354021	2.930593	-1.019370
C	-0.471973	4.165840	-0.352508
C	3.535920	-2.306441	-0.923339
C	1.007093	-1.763983	-0.447544
C	2.368896	-2.078173	-0.710818
H	-3.802344	-1.003383	0.311500
H	-2.986907	-0.270384	-1.060317
H	-1.971679	-3.145774	-0.175481
H	-1.903635	-2.043615	-1.522212
H	-4.605868	0.330955	1.964482
H	-1.044455	0.935950	-1.202225
H	-0.632156	-1.982407	1.899652
H	-2.390825	-2.085070	2.067403
H	-1.547088	-0.553632	2.342617
H	-3.325625	4.375325	2.505945
H	-4.814976	2.507172	3.111986
H	-1.508820	5.269933	1.147310
H	5.590392	-1.917070	0.808047
H	6.721183	-3.013430	0.010787
H	5.232921	-3.643549	0.721020
H	6.646299	-1.594445	-2.084041
H	5.107414	-1.224895	-2.865455
H	5.509976	-0.483764	-1.315079
H	6.132030	-4.076318	-2.210844
H	4.634595	-4.716229	-1.530456
H	4.588866	-3.727593	-2.992604
H	0.177453	-3.511732	-1.259096
H	0.386602	2.812500	-1.800191
H	0.177945	4.988323	-0.623157
H	0.810866	-0.813542	0.041401

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	1.447392
N1	C7	1.446103
N1	C2	1.452961
C2	C3	1.505323
C2	H23	1.102217
C2	H24	1.093884
C3	C4	1.426297
C3	C8	1.371121
C4	C5	1.421562
C4	C9	1.416791
C5	C13	1.414854
C5	C11	1.415271
C6	C20	1.466710
C6	C14	1.533236
C6	C16	1.532430
C6	C15	1.532922
C7	H25	1.103085
C7	H26	1.095701
C7	C17	1.495571
C8	C12	1.409348
C8	H27	1.083900
C9	H28	1.081129
C9	C18	1.369042
C10	H29	1.090333
C10	H31	1.090481
C10	H30	1.101863
C11	H32	1.083641
C11	C12	1.365073
C12	H33	1.082539
C13	H34	1.083727
C13	C19	1.367352
C14	H37	1.090956
C14	H36	1.092044
C14	H35	1.090925
C15	H40	1.090892
C15	H38	1.092034
C15	H39	1.091071
C16	H42	1.090973
C16	H41	1.091907
C16	H43	1.091034
C17	H44	1.086322
C17	C21	1.336570
C18	C19	1.408706
C18	H45	1.082659
C19	H46	1.082646
C20	C22	1.207980
C21	C22	1.422159
C21	H47	1.086697

Solvation input


CPCM Dielectric	-0.01848090Eh
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	-870.04409107	Eh
Nuclear Repulsion	1627.34016738	Eh
Electronic Energy	-2497.38425845	Eh
One Electron Energy	-4407.43494272	Eh
Two Electron Energy	1910.05068427	Eh
Potential Energy	-1735.88545827	Eh
Kinetic Energy	865.84136720	Eh
Virial Ratio	2.00485392
Dispersion correction	-0.020202524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.87384	-20.23085	-0.35701
y	-17.58707	17.14946	-0.43761
z	-3.59039	3.55521	-0.03518
μ [Debye]			1.43830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04409107	Eh
Final Single Point Energy	-870.06429359
CPCM Dielectric	-0.0184809	Eh
Nuclear Repulsion	1627.34016738	Eh
Dispersion correction	-0.020202524	Eh

Report data

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