terbinafine_CONF22_water

Title:	terbinafine_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433392
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_CONF22_water
N	-3.377950	-1.521910	-0.154109
C	-3.335076	-0.066654	-0.034819
C	-2.097685	0.557686	-0.634604
C	-1.183746	1.351695	0.119355
C	-0.022993	1.867458	-0.525398
C	3.805546	-0.900023	-0.171301
C	-2.410711	-2.166400	0.725900
C	-1.848781	0.347312	-1.968989
C	-1.344877	1.628995	1.500294
C	-4.712091	-1.987066	0.177429
C	0.198257	1.600984	-1.894779
C	-0.704814	0.861645	-2.604594
C	0.913262	2.625941	0.216627
C	4.820954	-1.429316	0.846326
C	3.998316	0.609132	-0.358212
C	3.993282	-1.613765	-1.514374
C	-0.995176	-1.978703	0.294626
C	-0.419721	2.362540	2.193210
C	0.724952	2.869517	1.547765
C	2.447129	-1.156363	0.315000
C	-0.021518	-1.575191	1.114932
C	1.318731	-1.369858	0.688568
H	-3.474599	0.238849	1.009617
H	-4.201115	0.327751	-0.572001
H	-2.528285	-1.843654	1.773127
H	-2.626676	-3.239634	0.708342
H	-2.544863	-0.242011	-2.551969
H	-2.208621	1.255126	2.031688
H	-4.773509	-3.068044	0.052052
H	-5.444399	-1.535268	-0.491896
H	-5.013721	-1.752860	1.208132
H	1.088979	1.994511	-2.369804
H	-0.544260	0.662395	-3.655941
H	1.789710	3.008156	-0.292717
H	4.707218	-2.502987	0.999365
H	4.709023	-0.935082	1.812064
H	5.835764	-1.245667	0.489351
H	5.009722	0.812498	-0.714807
H	3.296716	1.010113	-1.091125
H	3.856408	1.147939	0.579440
H	3.853950	-2.690794	-1.414726
H	3.284955	-1.247703	-2.258715
H	5.001692	-1.437207	-1.892863
H	-0.761501	-2.211683	-0.739046
H	-0.568691	2.554497	3.247843
H	1.449053	3.448072	2.106314
H	-0.252214	-1.331285	2.147984

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	C2	1.460766
N1	C10	1.451282
N1	C7	1.457853
C2	C3	1.510192
C2	H24	1.092769
C2	H23	1.097108
C3	C4	1.426250
C3	C8	1.373606
C4	C9	1.417692
C4	C5	1.424453
C5	C11	1.412503
C5	C13	1.415087
C6	C15	1.532855
C6	C20	1.465434
C6	C16	1.532487
C6	C14	1.531917
C7	H25	1.102122
C7	C17	1.491632
C7	H26	1.094888
C8	C12	1.406127
C8	H27	1.082450
C9	C18	1.368990
C9	H28	1.080838
C10	H31	1.099173
C10	H30	1.090134
C10	H29	1.089956
C11	H32	1.083466
C11	C12	1.366015
C12	H33	1.082039
C13	C19	1.366279
C13	H34	1.083365
C14	H37	1.091328
C14	H35	1.090471
C14	H36	1.090617
C15	H40	1.090707
C15	H39	1.090958
C15	H38	1.091540
C16	H41	1.090566
C16	H43	1.091475
C16	H42	1.090767
C17	H44	1.085063
C17	C21	1.335565
C18	H45	1.082262
C18	C19	1.408510
C19	H46	1.082139
C20	C22	1.207649
C21	H47	1.086235
C21	C22	1.421343

Solvation input


CPCM Dielectric	-0.02463112Eh
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	-870.02798186	Eh
Nuclear Repulsion	1769.52150043	Eh
Electronic Energy	-2639.54948229	Eh
One Electron Energy	-4692.50198568	Eh
Two Electron Energy	2052.95250340	Eh
Potential Energy	-1735.91515720	Eh
Kinetic Energy	865.88717534	Eh
Virial Ratio	2.00478215
Dispersion correction	-0.025480532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.43293	-8.71387	-0.28094
y	-8.21355	8.25341	0.03986
z	0.24364	0.01218	0.25581
μ [Debye]			0.97107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02798186	Eh
Final Single Point Energy	-870.05346239
CPCM Dielectric	-0.02463112	Eh
Nuclear Repulsion	1769.52150043	Eh
Dispersion correction	-0.025480532	Eh

Report data

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