terbinafine_CONF39_water

Title:	terbinafine_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433370
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_CONF39_water
N	-2.028700	-1.158391	0.566358
C	-1.815646	-0.254608	-0.559461
C	-2.388805	1.118600	-0.344324
C	-1.786717	2.044366	0.558287
C	-2.379719	3.324260	0.735848
C	4.952441	-2.456416	-1.112117
C	-1.339619	-2.419286	0.325961
C	-3.513547	1.496284	-1.032614
C	-0.604370	1.750414	1.280854
C	-3.442304	-1.410021	0.767930
C	-3.546227	3.661286	0.010349
C	-4.097444	2.766779	-0.861631
C	-1.789686	4.247588	1.630978
C	5.523249	-3.865174	-1.309214
C	5.576717	-1.813934	0.129958
C	5.254405	-1.599110	-2.346261
C	0.143526	-2.265431	0.272059
C	-0.052446	2.666918	2.134751
C	-0.652750	3.928069	2.319011
C	3.499048	-2.546038	-0.941832
C	0.884067	-2.721372	-0.742112
C	2.299567	-2.616681	-0.820046
H	-2.247716	-0.671520	-1.483639
H	-0.741214	-0.175651	-0.740940
H	-1.587007	-3.091427	1.153637
H	-1.693391	-2.914168	-0.593330
H	-3.968658	0.796741	-1.723642
H	-0.123478	0.789781	1.158124
H	-3.578961	-2.106222	1.595841
H	-3.937068	-1.838909	-0.116506
H	-3.966777	-0.491518	1.028011
H	-3.989015	4.639476	0.153488
H	-4.985563	3.025562	-1.422772
H	-2.254991	5.217337	1.759914
H	5.323774	-4.498458	-0.444298
H	6.604798	-3.812238	-1.446203
H	5.094999	-4.346631	-2.189118
H	5.189415	-0.808014	0.294955
H	5.379853	-2.404726	1.025084
H	6.658603	-1.742373	0.005342
H	4.817168	-2.031394	-3.246965
H	4.864368	-0.587233	-2.231448
H	6.333536	-1.529948	-2.494757
H	0.622167	-1.775358	1.114383
H	0.852553	2.421163	2.674388
H	-0.209135	4.641460	3.001003
H	0.391234	-3.198415	-1.585001

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	1.456873
N1	C10	1.449905
N1	C2	1.459344
C2	H24	1.092508
C2	H23	1.102091
C2	C3	1.503494
C3	C8	1.371653
C3	C4	1.426275
C4	C9	1.416494
C4	C5	1.421727
C5	C13	1.414896
C5	C11	1.414453
C6	C20	1.466076
C6	C14	1.532732
C6	C15	1.531422
C6	C16	1.532732
C7	H25	1.094542
C7	H26	1.102342
C7	C17	1.492078
C8	H27	1.083516
C8	C12	1.408662
C9	C18	1.368846
C9	H28	1.081266
C10	H31	1.089202
C10	H29	1.090325
C10	H30	1.100438
C11	H32	1.083239
C11	C12	1.365405
C12	H33	1.081944
C13	C19	1.366786
C13	H34	1.083303
C14	H37	1.090610
C14	H36	1.091474
C14	H35	1.090375
C15	H38	1.090459
C15	H40	1.091388
C15	H39	1.090432
C16	H41	1.090556
C16	H42	1.090507
C16	H43	1.091494
C17	C21	1.335974
C17	H44	1.085716
C18	H45	1.081955
C18	C19	1.408836
C19	H46	1.082051
C20	C22	1.207716
C21	C22	1.421504
C21	H47	1.086700

Solvation input


CPCM Dielectric	-0.02188673Eh
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	-870.03271437	Eh
Nuclear Repulsion	1619.08031117	Eh
Electronic Energy	-2489.11302554	Eh
One Electron Energy	-4390.83418417	Eh
Two Electron Energy	1901.72115863	Eh
Potential Energy	-1735.90896972	Eh
Kinetic Energy	865.87625535	Eh
Virial Ratio	2.00480029
Dispersion correction	-0.019656576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.73117	-17.76267	-0.03150
y	-15.77091	15.50233	-0.26858
z	-4.80337	4.46280	-0.34057
μ [Debye]			1.10536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03271437	Eh
Final Single Point Energy	-870.05237095
CPCM Dielectric	-0.02188673	Eh
Nuclear Repulsion	1619.08031117	Eh
Dispersion correction	-0.019656576	Eh

Report data

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