terbinafine_CONF234_water

Title:	terbinafine_CONF234_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433385
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_CONF234_water
N	-1.853827	-1.251100	0.810611
C	-1.641535	-0.279946	-0.256652
C	-2.506002	0.946772	-0.100815
C	-1.995239	2.202808	0.343491
C	-2.884911	3.308925	0.461633
C	4.997937	-2.683311	-1.165188
C	-1.227073	-2.528577	0.486643
C	-3.843451	0.842505	-0.398088
C	-0.632428	2.414461	0.678492
C	-1.429581	-0.745681	2.102640
C	-4.252698	3.145070	0.148400
C	-4.722322	1.933305	-0.273431
C	-2.389969	4.563079	0.894029
C	5.401940	-3.535417	-2.372417
C	5.635221	-3.250634	0.107245
C	5.461930	-1.237432	-1.373239
C	0.268164	-2.511009	0.373281
C	-0.183988	3.638241	1.094051
C	-1.069607	4.729103	1.202840
C	3.537947	-2.704427	-1.024627
C	0.919345	-2.719153	-0.775195
C	2.337010	-2.711857	-0.896037
H	-1.910677	-0.764778	-1.198886
H	-0.585006	-0.001820	-0.360452
H	-1.514667	-3.243265	1.263789
H	-1.656981	-2.892848	-0.450048
H	-4.235403	-0.104324	-0.749793
H	0.074415	1.599924	0.605247
H	-0.379869	-0.424676	2.140714
H	-1.569864	-1.518378	2.860470
H	-2.043484	0.106606	2.395722
H	-4.919339	3.993683	0.243844
H	-5.769170	1.806189	-0.517640
H	-3.081098	5.393640	0.973574
H	6.487229	-3.523674	-2.488580
H	4.960498	-3.153526	-3.293583
H	5.087599	-4.572423	-2.249569
H	5.363851	-2.661746	0.984049
H	5.326293	-4.281850	0.281204
H	6.722734	-3.235285	0.015098
H	5.184534	-0.606233	-0.528422
H	6.548514	-1.207234	-1.473054
H	5.028165	-0.806946	-2.276376
H	0.840469	-2.315697	1.274834
H	0.861267	3.770940	1.341380
H	-0.701382	5.692401	1.530647
H	0.353313	-2.917056	-1.681912

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	1.459357
N1	C10	1.450783
N1	C2	1.458512
C2	H24	1.097443
C2	C3	1.508783
C2	H23	1.093300
C3	C4	1.426854
C3	C8	1.374050
C4	C5	1.424419
C4	C9	1.419252
C5	C13	1.415922
C5	C11	1.412730
C6	C16	1.532691
C6	C20	1.466893
C6	C14	1.531896
C6	C15	1.532016
C7	H25	1.094278
C7	H26	1.093117
C7	C17	1.499631
C8	H27	1.083424
C8	C12	1.406342
C9	H28	1.080954
C9	C18	1.368000
C10	H30	1.091351
C10	H31	1.090489
C10	H29	1.098357
C11	C12	1.366332
C11	H32	1.083358
C12	H33	1.082445
C13	C19	1.366120
C13	H34	1.083429
C14	H37	1.090543
C14	H35	1.091551
C14	H36	1.090531
C15	H39	1.090461
C15	H40	1.091518
C15	H38	1.090512
C16	H41	1.090448
C16	H42	1.091577
C16	H43	1.090471
C17	H44	1.085577
C17	C21	1.336547
C18	H45	1.082284
C18	C19	1.409303
C19	H46	1.082123
C20	C22	1.207825
C21	C22	1.422825
C21	H47	1.087057

Solvation input


CPCM Dielectric	-0.02242992Eh
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	-870.02994439	Eh
Nuclear Repulsion	1611.71296208	Eh
Electronic Energy	-2481.74290647	Eh
One Electron Energy	-4375.91614349	Eh
Two Electron Energy	1894.17323702	Eh
Potential Energy	-1735.88408084	Eh
Kinetic Energy	865.85413644	Eh
Virial Ratio	2.00482276
Dispersion correction	-0.019858311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.26538	-22.62784	0.63755
y	-14.91945	14.90550	-0.01395
z	-1.35484	1.41978	0.06494
μ [Debye]			1.62929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02994439	Eh
Final Single Point Energy	-870.0498027
CPCM Dielectric	-0.02242992	Eh
Nuclear Repulsion	1611.71296208	Eh
Dispersion correction	-0.019858311	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License