terbinafine_CONF37_octanol

Title:	terbinafine_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433457
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_CONF37_octanol
N	-1.880218	-1.014575	1.038505
C	-1.867248	-0.516941	-0.328382
C	-2.469714	0.854207	-0.475777
C	-1.876291	1.995817	0.140186
C	-2.476365	3.271707	-0.042550
C	4.962766	-2.445514	-0.855740
C	-1.154368	-2.269495	1.143622
C	-3.597748	1.019874	-1.238087
C	-0.695380	1.917409	0.918546
C	-3.226184	-1.154696	1.550741
C	-3.640936	3.389298	-0.837342
C	-4.186466	2.286093	-1.427575
C	-1.892681	4.408014	0.565169
C	5.524505	-1.267896	-0.051793
C	5.110339	-2.167690	-2.356313
C	5.716354	-3.729812	-0.492261
C	0.302979	-2.104473	0.863496
C	-0.148999	3.036193	1.486797
C	-0.755536	4.295823	1.315689
C	3.540692	-2.607617	-0.537247
C	0.976303	-2.854933	-0.013149
C	2.366584	-2.717730	-0.277458
H	-2.395340	-1.205185	-1.009323
H	-0.829422	-0.489377	-0.673394
H	-1.268221	-2.628863	2.171930
H	-1.574105	-3.053966	0.491289
H	-4.049748	0.154962	-1.709385
H	-0.221762	0.958785	1.074761
H	-3.845178	-1.856835	0.970321
H	-3.738146	-0.192415	1.559195
H	-3.193616	-1.512865	2.580636
H	-4.088146	4.366846	-0.973490
H	-5.074966	2.374906	-2.039481
H	-2.361515	5.374408	0.421460
H	5.003410	-0.339690	-0.290505
H	6.582729	-1.128663	-0.281382
H	5.433549	-1.439492	1.021612
H	4.582557	-1.258255	-2.646484
H	6.164369	-2.041155	-2.611514
H	4.717160	-2.991354	-2.953805
H	6.776533	-3.619763	-0.728780
H	5.631143	-3.954840	0.571728
H	5.335730	-4.586506	-1.050172
H	0.823839	-1.337683	1.429685
H	0.754936	2.953028	2.076685
H	-0.316530	5.172117	1.775181
H	0.447965	-3.615096	-0.582920

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	C7	1.453524
N1	C10	1.446943
N1	C2	1.454712
C2	H24	1.094018
C2	H23	1.102833
C2	C3	1.504904
C3	C4	1.426476
C3	C8	1.371504
C4	C9	1.416525
C4	C5	1.421751
C5	C13	1.414639
C5	C11	1.414831
C6	C15	1.533194
C6	C20	1.466291
C6	C16	1.532786
C6	C14	1.532536
C7	H25	1.095228
C7	H26	1.103228
C7	C17	1.493172
C8	H27	1.083743
C8	C12	1.409186
C9	C18	1.368619
C9	H28	1.080591
C10	H31	1.090885
C10	H30	1.090028
C10	H29	1.101381
C11	H32	1.083574
C11	C12	1.364932
C12	H33	1.082474
C13	C19	1.367101
C13	H34	1.083686
C14	H37	1.090833
C14	H36	1.091758
C14	H35	1.090912
C15	H40	1.090875
C15	H38	1.090791
C15	H39	1.091842
C16	H42	1.090858
C16	H41	1.091802
C16	H43	1.090901
C17	H44	1.086201
C17	C21	1.336062
C18	H45	1.082582
C18	C19	1.408486
C19	H46	1.082474
C20	C22	1.207537
C21	H47	1.087027
C21	C22	1.421818

Solvation input


CPCM Dielectric	-0.01834867Eh
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	-870.04548465	Eh
Nuclear Repulsion	1622.59491153	Eh
Electronic Energy	-2492.64039618	Eh
One Electron Energy	-4397.75993022	Eh
Two Electron Energy	1905.11953403	Eh
Potential Energy	-1735.90140906	Eh
Kinetic Energy	865.85592441	Eh
Virial Ratio	2.00483863
Dispersion correction	-0.019798828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.15243	-18.18415	-0.03173
y	-15.03608	14.74460	-0.29148
z	-1.45239	1.31362	-0.13877
μ [Debye]			0.82451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04548465	Eh
Final Single Point Energy	-870.06528347
CPCM Dielectric	-0.01834867	Eh
Nuclear Repulsion	1622.59491153	Eh
Dispersion correction	-0.019798828	Eh

Report data

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