terbinafine_CONF251_water

Title:	terbinafine_CONF251_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433379
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_CONF251_water
N	-1.680016	-1.054500	-0.384054
C	-1.231026	0.209154	-0.967032
C	-1.260782	1.354927	0.013641
C	-2.282691	2.348796	0.024921
C	-2.225753	3.386381	0.999726
C	4.976557	-3.130641	-0.058104
C	-1.296406	-2.157273	-1.245428
C	-0.246161	1.436461	0.936739
C	-3.365707	2.361928	-0.891006
C	-3.114793	-1.048783	-0.173195
C	-1.164406	3.418316	1.930733
C	-0.190158	2.461033	1.897044
C	-3.235787	4.377550	1.026511
C	5.742571	-2.127700	-0.928539
C	5.210445	-4.552668	-0.578841
C	5.455461	-3.024462	1.393753
C	0.151926	-2.523264	-1.185956
C	-4.326267	3.334816	-0.840769
C	-4.264702	4.356084	0.128333
C	3.545191	-2.820493	-0.118008
C	0.999189	-2.173489	-0.214005
C	2.369340	-2.550916	-0.179518
H	-1.798937	0.443106	-1.878219
H	-0.197215	0.081880	-1.290160
H	-1.871435	-3.042672	-0.952990
H	-1.571005	-1.977152	-2.297689
H	0.541255	0.692077	0.919964
H	-3.442963	1.592062	-1.646093
H	-3.427799	-1.989090	0.281402
H	-3.690837	-0.915147	-1.100083
H	-3.397844	-0.250227	0.512542
H	-1.133732	4.214652	2.664425
H	0.629160	2.486861	2.603406
H	-3.176575	5.157094	1.776643
H	6.811593	-2.345345	-0.894476
H	5.594985	-1.105618	-0.577887
H	5.420946	-2.179224	-1.969374
H	4.681456	-5.288847	0.027418
H	4.874543	-4.658160	-1.611014
H	6.275060	-4.790817	-0.544705
H	6.521998	-3.249092	1.451263
H	5.301116	-2.020015	1.789582
H	4.927933	-3.728344	2.038410
H	0.507279	-3.142906	-2.002502
H	-5.141925	3.320780	-1.551844
H	-5.031544	5.119018	0.156915
H	0.651221	-1.562009	0.611346

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	1.450200
N1	C2	1.462285
N1	C7	1.450941
C2	H23	1.098871
C2	C3	1.508443
C2	H24	1.090585
C3	C8	1.374123
C3	C4	1.425553
C4	C9	1.418456
C4	C5	1.424805
C5	C11	1.412180
C5	C13	1.415381
C6	C20	1.465807
C6	C16	1.532485
C6	C15	1.532329
C6	C14	1.533077
C7	H25	1.095495
C7	H26	1.102316
C7	C17	1.495042
C8	C12	1.405372
C8	H27	1.083703
C9	H28	1.081119
C9	C18	1.368105
C10	H31	1.089975
C10	H29	1.090325
C10	H30	1.099457
C11	H32	1.083234
C11	C12	1.366267
C12	H33	1.082080
C13	H34	1.083463
C13	C19	1.365961
C14	H36	1.090592
C14	H35	1.091484
C14	H37	1.090612
C15	H39	1.090569
C15	H40	1.091460
C15	H38	1.090568
C16	H41	1.091452
C16	H43	1.090559
C16	H42	1.090604
C17	C21	1.335996
C17	H44	1.084887
C18	C19	1.409233
C18	H45	1.082184
C19	H46	1.082096
C20	C22	1.207924
C21	H47	1.084525
C21	C22	1.421603

Solvation input


CPCM Dielectric	-0.02270403Eh
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	-870.02814891	Eh
Nuclear Repulsion	1617.67161127	Eh
Electronic Energy	-2487.69976018	Eh
One Electron Energy	-4387.97121807	Eh
Two Electron Energy	1900.27145790	Eh
Potential Energy	-1735.89495042	Eh
Kinetic Energy	865.86680152	Eh
Virial Ratio	2.00480599
Dispersion correction	-0.020042446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.80801	-18.05289	-0.24488
y	-18.05647	17.95544	-0.10104
z	-3.49357	2.91728	-0.57628
μ [Debye]			1.61214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02814891	Eh
Final Single Point Energy	-870.04819135
CPCM Dielectric	-0.02270403	Eh
Nuclear Repulsion	1617.67161127	Eh
Dispersion correction	-0.020042446	Eh

Report data

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