terbinafine_CONF42_water

Title:	terbinafine_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433366
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_CONF42_water
N	-1.990746	-1.116668	0.988825
C	-1.931610	-0.500453	-0.332151
C	-2.467384	0.903592	-0.370161
C	-1.764928	1.979748	0.248221
C	-2.303165	3.293550	0.172850
C	4.859296	-2.340842	-0.956093
C	-1.276656	-2.387236	0.977177
C	-3.638548	1.167177	-1.033938
C	-0.533588	1.798913	0.924428
C	-3.366383	-1.328210	1.395731
C	-3.515920	3.512958	-0.521944
C	-4.167489	2.470652	-1.116598
C	-1.611316	4.364926	0.785550
C	5.586879	-2.003915	0.349869
C	5.007387	-1.179627	-1.946470
C	5.447439	-3.617540	-1.566066
C	0.188127	-2.209492	0.755138
C	0.116951	2.856263	1.500694
C	-0.428999	4.153399	1.439050
C	3.435845	-2.544102	-0.673695
C	0.864595	-2.836256	-0.211702
C	2.258880	-2.678161	-0.438712
H	-2.479751	-1.106203	-1.071736
H	-0.890575	-0.492628	-0.663770
H	-1.424582	-2.857053	1.954555
H	-1.685063	-3.086057	0.229179
H	-4.171709	0.351395	-1.507676
H	-0.097590	0.811731	0.988134
H	-3.393252	-1.805962	2.375365
H	-3.930946	-1.961939	0.695561
H	-3.893904	-0.378868	1.483599
H	-3.913877	4.518953	-0.578399
H	-5.092351	2.637387	-1.653181
H	-2.035301	5.360084	0.725113
H	5.182533	-1.099649	0.806175
H	6.647354	-1.837867	0.152958
H	5.501435	-2.816301	1.072423
H	4.498980	-1.394659	-2.887146
H	4.593008	-0.256460	-1.539957
H	6.063072	-1.009044	-2.164802
H	5.357944	-4.462343	-0.882336
H	4.945078	-3.879806	-2.497888
H	6.506787	-3.471170	-1.783949
H	0.709384	-1.537907	1.430739
H	1.058408	2.696513	2.009931
H	0.092772	4.979273	1.904570
H	0.335598	-3.500483	-0.889976

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	1.457533
N1	C10	1.450069
N1	C2	1.458834
C2	H24	1.092605
C2	H23	1.101988
C2	C3	1.503277
C3	C4	1.426167
C3	C8	1.371751
C4	C9	1.416388
C4	C5	1.421779
C5	C13	1.414886
C5	C11	1.414798
C6	C14	1.532460
C6	C16	1.532298
C6	C20	1.465359
C6	C15	1.533362
C7	H25	1.094476
C7	H26	1.102111
C7	C17	1.492141
C8	H27	1.083600
C8	C12	1.409134
C9	C18	1.368675
C9	H28	1.081056
C10	H31	1.089610
C10	H29	1.090253
C10	H30	1.100264
C11	H32	1.083320
C11	C12	1.365488
C12	H33	1.082170
C13	C19	1.367362
C13	H34	1.083400
C14	H35	1.090600
C14	H36	1.091308
C14	H37	1.090576
C15	H40	1.091439
C15	H39	1.090505
C15	H38	1.090682
C16	H41	1.090499
C16	H42	1.090616
C16	H43	1.091382
C17	C21	1.336122
C17	H44	1.085897
C18	C19	1.408696
C18	H45	1.082212
C19	H46	1.082138
C20	C22	1.207657
C21	C22	1.421463
C21	H47	1.086780

Solvation input


CPCM Dielectric	-0.02179670Eh
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	-870.03247184	Eh
Nuclear Repulsion	1627.63782400	Eh
Electronic Energy	-2497.67029584	Eh
One Electron Energy	-4407.96048175	Eh
Two Electron Energy	1910.29018591	Eh
Potential Energy	-1735.90416874	Eh
Kinetic Energy	865.87169691	Eh
Virial Ratio	2.00480530
Dispersion correction	-0.019799738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.34038	-17.38801	-0.04763
y	-14.89606	14.60381	-0.29225
z	-2.47593	2.23732	-0.23861
μ [Debye]			0.96659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03247184	Eh
Final Single Point Energy	-870.05227157
CPCM Dielectric	-0.0217967	Eh
Nuclear Repulsion	1627.637824	Eh
Dispersion correction	-0.019799738	Eh

Report data

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