terbinafine_CONF31_water

Title:	terbinafine_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433375
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_CONF31_water
N	-2.326414	-0.818329	-1.036624
C	-2.218493	-0.522018	0.387708
C	-1.602857	0.818223	0.690192
C	-2.251228	2.040228	0.343587
C	-1.597934	3.273700	0.616923
C	4.529615	-3.165538	0.319939
C	-1.065268	-0.704646	-1.755386
C	-0.385573	0.869423	1.321428
C	-3.537108	2.083334	-0.248907
C	-2.956744	-2.110455	-1.224096
C	-0.331708	3.270759	1.247619
C	0.254971	2.091227	1.606437
C	-2.229152	4.489379	0.262927
C	4.116726	-4.079555	1.478364
C	5.602011	-2.179928	0.794824
C	5.077936	-4.009479	-0.836275
C	0.065645	-1.556407	-1.260368
C	-4.126701	3.275534	-0.573257
C	-3.463570	4.493492	-0.325149
C	3.357109	-2.419081	-0.146701
C	1.272702	-1.053406	-0.984843
C	2.386314	-1.815020	-0.536137
H	-1.636980	-1.290430	0.919798
H	-3.227808	-0.570245	0.808400
H	-1.269582	-0.961772	-2.799552
H	-0.748672	0.341433	-1.760673
H	0.103634	-0.055107	1.601819
H	-4.065620	1.162163	-0.446214
H	-3.046713	-2.329812	-2.288571
H	-3.964754	-2.093935	-0.805735
H	-2.423088	-2.947035	-0.752461
H	0.157006	4.216448	1.448993
H	1.217852	2.085500	2.100351
H	-1.716831	5.420929	0.471635
H	3.719970	-3.504196	2.315651
H	4.981539	-4.641801	1.835335
H	3.354982	-4.795154	1.166747
H	5.913611	-1.513650	-0.010337
H	5.241031	-1.567658	1.622120
H	6.481822	-2.726377	1.139266
H	4.333305	-4.719832	-1.197103
H	5.383036	-3.382340	-1.674777
H	5.950344	-4.574647	-0.503224
H	-0.109177	-2.621921	-1.144316
H	-5.109980	3.283714	-1.024922
H	-3.937570	5.428755	-0.592864
H	1.436688	0.016153	-1.091344

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	1.458824
N1	C10	1.449845
N1	C7	1.456033
C2	C3	1.505573
C2	H23	1.100788
C2	H24	1.094543
C3	C8	1.372174
C3	C4	1.426119
C4	C9	1.416473
C4	C5	1.422308
C5	C11	1.414607
C5	C13	1.414788
C6	C20	1.466193
C6	C14	1.532270
C6	C16	1.532881
C6	C15	1.531984
C7	H25	1.094596
C7	H26	1.092951
C7	C17	1.499835
C8	C12	1.408663
C8	H27	1.082912
C9	H28	1.080190
C9	C18	1.369001
C10	H29	1.090559
C10	H31	1.098678
C10	H30	1.091505
C11	C12	1.365371
C11	H32	1.083384
C12	H33	1.082185
C13	H34	1.083428
C13	C19	1.367347
C14	H36	1.091536
C14	H35	1.090643
C14	H37	1.090615
C15	H39	1.090688
C15	H38	1.090553
C15	H40	1.091473
C16	H42	1.090631
C16	H43	1.091528
C16	H41	1.090538
C17	C21	1.336380
C17	H44	1.085979
C18	H45	1.082084
C18	C19	1.408802
C19	H46	1.082157
C20	C22	1.207888
C21	H47	1.087286
C21	C22	1.421803

Solvation input


CPCM Dielectric	-0.02079835Eh
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	-870.02924527	Eh
Nuclear Repulsion	1649.36463661	Eh
Electronic Energy	-2519.39388188	Eh
One Electron Energy	-4451.43965800	Eh
Two Electron Energy	1932.04577612	Eh
Potential Energy	-1735.88946593	Eh
Kinetic Energy	865.86022066	Eh
Virial Ratio	2.00481489
Dispersion correction	-0.021029500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.32837	-16.05465	0.27372
y	-21.21603	20.63719	-0.57884
z	-0.54398	0.71030	0.16632
μ [Debye]			1.68152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02924527	Eh
Final Single Point Energy	-870.05027477
CPCM Dielectric	-0.02079835	Eh
Nuclear Repulsion	1649.36463661	Eh
Dispersion correction	-0.021029500	Eh

Report data

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