terbinafine_CONF19_water

Title:	terbinafine_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433402
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_CONF19_water
N	-3.478703	-1.391492	-0.255719
C	-3.516356	-0.006524	0.201932
C	-2.262901	0.533273	0.857318
C	-1.320554	1.346169	0.157256
C	-0.112160	1.723840	0.807953
C	3.819789	-0.969204	-0.198009
C	-2.476326	-1.687225	-1.266662
C	-2.000506	0.195106	2.164028
C	-1.514856	1.785039	-1.176030
C	-3.498802	-2.369814	0.810728
C	0.124389	1.316690	2.140575
C	-0.808938	0.576805	2.809262
C	0.850157	2.492045	0.109620
C	4.808513	-1.178593	-1.349462
C	4.043232	-2.039359	0.875730
C	4.018415	0.423127	0.413370
C	-1.044461	-1.689496	-0.817476
C	-0.567489	2.528329	-1.826209
C	0.634749	2.881924	-1.182210
C	2.448108	-1.073377	-0.704171
C	-0.041553	-1.185504	-1.541717
C	1.307363	-1.151306	-1.094279
H	-4.337364	0.064778	0.918795
H	-3.811663	0.616866	-0.641856
H	-2.710726	-2.681174	-1.664061
H	-2.597697	-0.992768	-2.102177
H	-2.728261	-0.384225	2.719087
H	-2.419636	1.523793	-1.706673
H	-2.600141	-2.409526	1.438440
H	-3.636897	-3.364891	0.383573
H	-4.345393	-2.177298	1.471110
H	1.051046	1.606858	2.621452
H	-0.637891	0.275972	3.834677
H	1.766913	2.763523	0.619485
H	4.682403	-0.421860	-2.124700
H	4.681092	-2.159612	-1.808394
H	5.832661	-1.111782	-0.977751
H	5.060519	-1.968363	1.264820
H	3.353073	-1.912962	1.710817
H	3.906927	-3.042971	0.471268
H	5.034784	0.517749	0.800462
H	3.865098	1.208238	-0.328115
H	3.326352	0.594816	1.239185
H	-0.820087	-2.141946	0.143486
H	-0.741569	2.844864	-2.846478
H	1.378596	3.464614	-1.709586
H	-0.248049	-0.725483	-2.504165

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	C2	1.459109
N1	C7	1.454037
N1	C10	1.447352
C2	C3	1.513955
C2	H23	1.092259
C2	H24	1.089862
C3	C4	1.427902
C3	C8	1.375027
C4	C9	1.417043
C4	C5	1.423467
C5	C11	1.413368
C5	C13	1.415578
C6	C20	1.465797
C6	C15	1.532343
C6	C14	1.532078
C6	C16	1.533565
C7	H26	1.093200
C7	C17	1.500670
C7	H25	1.095812
C8	C12	1.407784
C8	H27	1.083209
C9	C18	1.368473
C9	H28	1.080953
C10	H29	1.096901
C10	H31	1.090818
C10	H30	1.091655
C11	H32	1.083574
C11	C12	1.365896
C12	H33	1.082235
C13	H34	1.083561
C13	C19	1.366467
C14	H35	1.090662
C14	H36	1.090529
C14	H37	1.091564
C15	H40	1.090599
C15	H38	1.091469
C15	H39	1.090718
C16	H42	1.090736
C16	H43	1.091054
C16	H41	1.091696
C17	H44	1.085589
C17	C21	1.335798
C18	H45	1.082334
C18	C19	1.408950
C19	H46	1.082110
C20	C22	1.208121
C21	H47	1.086539
C21	C22	1.421599

Solvation input


CPCM Dielectric	-0.02448296Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.02601828	Eh
Nuclear Repulsion	1779.01051677	Eh
Electronic Energy	-2649.03653505	Eh
One Electron Energy	-4711.18783012	Eh
Two Electron Energy	2062.15129508	Eh
Potential Energy	-1735.90110260	Eh
Kinetic Energy	865.87508433	Eh
Virial Ratio	2.00479392
Dispersion correction	-0.026283458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.65418	-11.46978	0.18441
y	-9.39070	9.34121	-0.04949
z	1.14962	-0.79215	0.35747
μ [Debye]			1.03010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02601828	Eh
Final Single Point Energy	-870.05230173
CPCM Dielectric	-0.02448296	Eh
Nuclear Repulsion	1779.01051677	Eh
Dispersion correction	-0.026283458	Eh

Report data

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