terbinafine_CONF88_octanol

Title:	terbinafine_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433430
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_CONF88_octanol
N	-1.584454	-1.056532	0.391046
C	-2.878190	-0.463125	0.093301
C	-3.039733	0.909572	0.689664
C	-2.224306	1.998855	0.261890
C	-2.406614	3.276159	0.859310
C	5.030291	-2.638622	-1.119257
C	-1.355662	-2.269249	-0.363710
C	-3.987545	1.124767	1.656964
C	-1.242212	1.867323	-0.750819
C	-1.400707	-1.273429	1.810854
C	-3.396152	3.446141	1.856416
C	-4.173881	2.392831	2.242725
C	-1.598957	4.360456	0.442679
C	5.910523	-1.648197	-0.348790
C	5.338941	-2.547526	-2.618294
C	5.296066	-4.064772	-0.622787
C	0.088206	-2.582167	-0.595472
C	-0.482114	2.937500	-1.139009
C	-0.655230	4.197139	-0.533077
C	3.620519	-2.310273	-0.887297
C	1.098936	-1.725691	-0.424832
C	2.457441	-2.057194	-0.682634
H	-3.709039	-1.096655	0.443396
H	-2.979036	-0.399384	-0.994165
H	-1.838652	-3.146688	0.098174
H	-1.828071	-2.173976	-1.348117
H	-4.608276	0.298826	1.984342
H	-1.082582	0.906459	-1.219224
H	-2.169026	-1.931680	2.245772
H	-1.426444	-0.328984	2.354751
H	-0.428415	-1.727573	2.001619
H	-3.528922	4.424151	2.303716
H	-4.933760	2.522988	3.002573
H	-1.742585	5.327448	0.910214
H	5.742426	-0.623621	-0.683689
H	6.965221	-1.883649	-0.504039
H	5.711043	-1.689707	0.722896
H	4.725099	-3.241190	-3.194494
H	5.161582	-1.541420	-3.000810
H	6.386676	-2.796050	-2.799322
H	6.344375	-4.327741	-0.777824
H	5.078706	-4.162030	0.441761
H	4.684846	-4.792062	-1.159133
H	0.293794	-3.584194	-0.958945
H	0.261608	2.815227	-1.916115
H	-0.041694	5.032759	-0.844584
H	0.898915	-0.721374	-0.063135

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	1.447986
N1	C7	1.446612
N1	C2	1.454145
C2	H24	1.093990
C2	H23	1.101924
C2	C3	1.505338
C3	C4	1.426341
C3	C8	1.371250
C4	C9	1.416823
C4	C5	1.421848
C5	C13	1.414776
C5	C11	1.415026
C6	C15	1.533191
C6	C20	1.465973
C6	C16	1.533304
C6	C14	1.532765
C7	H25	1.102958
C7	H26	1.096040
C7	C17	1.495455
C8	C12	1.409192
C8	H27	1.083818
C9	H28	1.080807
C9	C18	1.368839
C10	H29	1.101255
C10	H30	1.090166
C10	H31	1.089949
C11	H32	1.083609
C11	C12	1.365122
C12	H33	1.082463
C13	C19	1.367257
C13	H34	1.083647
C14	H36	1.091754
C14	H37	1.090883
C14	H35	1.090949
C15	H40	1.091918
C15	H38	1.090861
C15	H39	1.090882
C16	H42	1.090856
C16	H41	1.091852
C16	H43	1.090966
C17	H44	1.085558
C17	C21	1.335756
C18	C19	1.408479
C18	H45	1.082574
C19	H46	1.082462
C20	C22	1.207761
C21	C22	1.421932
C21	H47	1.086041

Solvation input


CPCM Dielectric	-0.01830065Eh
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	-870.04401096	Eh
Nuclear Repulsion	1624.20863217	Eh
Electronic Energy	-2494.25264313	Eh
One Electron Energy	-4401.14388556	Eh
Two Electron Energy	1906.89124243	Eh
Potential Energy	-1735.89689579	Eh
Kinetic Energy	865.85288483	Eh
Virial Ratio	2.00484046
Dispersion correction	-0.020160295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.57961	-20.91772	-0.33811
y	-17.79456	17.31381	-0.48074
z	-2.80430	2.84237	0.03807
μ [Debye]			1.49704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04401096	Eh
Final Single Point Energy	-870.06417125
CPCM Dielectric	-0.01830065	Eh
Nuclear Repulsion	1624.20863217	Eh
Dispersion correction	-0.020160295	Eh

Report data

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