terbinafine_CONF10_octanol

Title:	terbinafine_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433513
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_CONF10_octanol
N	-3.270791	-0.953448	-0.759916
C	-3.449158	-0.106332	0.412875
C	-2.167678	0.437802	0.980330
C	-1.345636	1.332685	0.235493
C	-0.103917	1.752683	0.784773
C	3.952941	-0.910579	-0.378169
C	-2.363823	-2.069711	-0.534952
C	-1.766327	0.048097	2.231699
C	-1.711842	1.820699	-1.042263
C	-4.563672	-1.402909	-1.232700
C	0.279945	1.298377	2.068030
C	-0.543086	0.476222	2.783142
C	0.729062	2.619711	0.039422
C	4.352614	-1.011731	-1.854173
C	4.879760	-1.784935	0.472008
C	4.046417	0.548550	0.084615
C	-0.927696	-1.692099	-0.706303
C	-0.889120	2.666461	-1.736340
C	0.348229	3.066913	-1.195284
C	2.569301	-1.365989	-0.216920
C	0.056349	-2.061916	0.116942
C	1.416870	-1.700372	-0.081457
H	-3.973119	-0.650467	1.215358
H	-4.108523	0.719241	0.125451
H	-2.523086	-2.561239	0.437974
H	-2.589203	-2.826714	-1.293699
H	-2.391528	-0.627662	2.803367
H	-2.650790	1.515520	-1.481907
H	-5.200190	-0.542930	-1.448332
H	-5.100978	-2.039565	-0.513159
H	-4.452228	-1.967524	-2.159276
H	1.230195	1.620292	2.477534
H	-0.255316	0.138284	3.770479
H	1.675521	2.928332	0.467501
H	3.703133	-0.402388	-2.484303
H	4.299570	-2.041292	-2.210865
H	5.377890	-0.661488	-1.990220
H	4.617092	-1.732759	1.529599
H	4.833301	-2.830619	0.164406
H	5.913324	-1.449439	0.365604
H	5.074607	0.906086	-0.000912
H	3.413511	1.196009	-0.523831
H	3.738715	0.655083	1.125988
H	-0.693026	-1.108299	-1.591028
H	-1.188744	3.030129	-2.710983
H	0.992386	3.730545	-1.757881
H	-0.171325	-2.635892	1.011044

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	1.448130
N1	C7	1.455762
N1	C2	1.457690
C2	C3	1.503422
C2	H24	1.094964
C2	H23	1.102088
C3	C4	1.425255
C3	C8	1.370721
C4	C9	1.415954
C4	C5	1.421258
C5	C11	1.414388
C5	C13	1.414616
C6	C20	1.465558
C6	C14	1.532501
C6	C15	1.531761
C6	C16	1.533611
C7	C17	1.494795
C7	H25	1.101612
C7	H26	1.095238
C8	C12	1.408438
C8	H27	1.083665
C9	C18	1.368915
C9	H28	1.080761
C10	H29	1.091429
C10	H31	1.090758
C10	H30	1.100803
C11	H32	1.083650
C11	C12	1.365542
C12	H33	1.082519
C13	C19	1.367305
C13	H34	1.083643
C14	H35	1.090958
C14	H36	1.090889
C14	H37	1.091957
C15	H39	1.090978
C15	H40	1.091849
C15	H38	1.090970
C16	H43	1.091095
C16	H42	1.090862
C16	H41	1.091935
C17	H44	1.085648
C17	C21	1.335231
C18	H45	1.082570
C18	C19	1.408594
C19	H46	1.082525
C20	C22	1.207584
C21	H47	1.086601
C21	C22	1.421652

Solvation input


CPCM Dielectric	-0.02039527Eh
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	-870.04173566	Eh
Nuclear Repulsion	1761.07309250	Eh
Electronic Energy	-2631.11482816	Eh
One Electron Energy	-4675.53192136	Eh
Two Electron Energy	2044.41709320	Eh
Potential Energy	-1735.91008897	Eh
Kinetic Energy	865.86835332	Eh
Virial Ratio	2.00481988
Dispersion correction	-0.024988371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.16600	-9.50119	-0.33519
y	-7.37350	7.21630	-0.15720
z	-4.34148	4.44368	0.10220
μ [Debye]			0.97622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04173566	Eh
Final Single Point Energy	-870.06672403
CPCM Dielectric	-0.02039527	Eh
Nuclear Repulsion	1761.0730925	Eh
Dispersion correction	-0.024988371	Eh

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