terbinafine_CONF118_octanol

Title:	terbinafine_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433507
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_CONF118_octanol
N	-2.280156	-1.219612	-0.222258
C	-1.977972	-0.767414	1.127947
C	-2.288631	0.688959	1.344180
C	-1.522520	1.708132	0.704607
C	-1.845426	3.071669	0.942755
C	4.628390	-1.979863	-1.038394
C	-1.761992	-2.562449	-0.455093
C	-3.313213	1.052062	2.180165
C	-0.428828	1.418222	-0.147421
C	-3.701413	-1.176226	-0.491817
C	-2.915737	3.394156	1.809894
C	-3.630998	2.403872	2.419402
C	-1.080984	4.086548	0.320141
C	5.182022	-1.320663	-2.305851
C	5.197273	-3.396474	-0.899276
C	5.008958	-1.144685	0.190028
C	-0.264546	-2.629605	-0.351791
C	0.298469	2.421691	-0.727928
C	-0.031955	3.771640	-0.498022
C	3.167127	-2.051481	-1.130326
C	0.543366	-2.097623	-1.273627
C	1.961855	-2.097673	-1.187398
H	-0.914139	-0.937606	1.317852
H	-2.522057	-1.360853	1.881193
H	-2.205313	-3.296887	0.236273
H	-2.068252	-2.861945	-1.460946
H	-3.894969	0.280341	2.670723
H	-0.161280	0.389842	-0.345043
H	-3.894735	-1.510413	-1.512595
H	-4.078599	-0.156931	-0.408011
H	-4.294624	-1.809905	0.186637
H	-3.153650	4.436343	1.986834
H	-4.447309	2.649653	3.086262
H	-1.337824	5.122414	0.508062
H	4.925392	-1.894547	-3.197288
H	6.270446	-1.257321	-2.249128
H	4.793122	-0.309338	-2.431767
H	4.941535	-4.014491	-1.760906
H	6.285848	-3.355690	-0.826379
H	4.818260	-3.890984	-0.003896
H	6.095464	-1.079792	0.276096
H	4.616052	-0.129690	0.118023
H	4.625225	-1.590783	1.108484
H	0.167788	-3.111855	0.518107
H	1.133050	2.176184	-1.372453
H	0.548465	4.555606	-0.967148
H	0.114963	-1.622051	-2.152338

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	1.455628
N1	C10	1.447244
N1	C7	1.458053
C2	H23	1.093970
C2	H24	1.102532
C2	C3	1.504755
C3	C8	1.371307
C3	C4	1.426427
C4	C5	1.421343
C4	C9	1.416390
C5	C13	1.414920
C5	C11	1.414742
C6	C20	1.465903
C6	C15	1.532895
C6	C14	1.532155
C6	C16	1.533419
C7	C17	1.502506
C7	H26	1.093267
C7	H25	1.101780
C8	H27	1.083808
C8	C12	1.409117
C9	C18	1.368539
C9	H28	1.080834
C10	H30	1.090071
C10	H29	1.091349
C10	H31	1.101702
C11	H32	1.083542
C11	C12	1.365196
C12	H33	1.082347
C13	H34	1.083651
C13	C19	1.367121
C14	H37	1.090815
C14	H36	1.091740
C14	H35	1.090808
C15	H40	1.090824
C15	H39	1.091775
C15	H38	1.090758
C16	H43	1.090787
C16	H42	1.090768
C16	H41	1.091840
C17	H44	1.084528
C17	C21	1.336229
C18	C19	1.408687
C18	H45	1.082687
C19	H46	1.082391
C20	C22	1.207506
C21	C22	1.421107
C21	H47	1.087120

Solvation input


CPCM Dielectric	-0.01848421Eh
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	-870.04233782	Eh
Nuclear Repulsion	1656.21156967	Eh
Electronic Energy	-2526.25390749	Eh
One Electron Energy	-4465.18525594	Eh
Two Electron Energy	1938.93134845	Eh
Potential Energy	-1735.89896025	Eh
Kinetic Energy	865.85662243	Eh
Virial Ratio	2.00483419
Dispersion correction	-0.020731093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.39923	-15.41252	-0.01330
y	-13.82797	13.47048	-0.35749
z	-4.37323	4.65345	0.28022
μ [Debye]			1.15505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04233782	Eh
Final Single Point Energy	-870.06306891
CPCM Dielectric	-0.01848421	Eh
Nuclear Repulsion	1656.21156967	Eh
Dispersion correction	-0.020731093	Eh

Report data

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