terbinafine_CONF195_gas

Title:	terbinafine_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433557
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_CONF195_gas
N	-2.087838	-1.489434	0.022104
C	-1.894705	-0.198624	-0.606340
C	-1.801510	0.943188	0.377513
C	-1.929673	2.288687	-0.075509
C	-1.832865	3.349637	0.863845
C	4.778212	-2.668329	-0.312907
C	-1.636912	-2.579599	-0.811728
C	-1.558900	0.707638	1.705303
C	-2.140434	2.623065	-1.434886
C	-3.458227	-1.670635	0.450619
C	-1.595853	3.055095	2.225209
C	-1.456604	1.761626	2.633243
C	-1.968736	4.683965	0.419738
C	5.440840	-1.314355	-0.596444
C	5.101463	-3.650480	-1.445340
C	5.295196	-3.226313	1.019066
C	-0.150406	-2.728810	-0.889992
C	-2.262639	3.924846	-1.836254
C	-2.180895	4.970255	-0.898941
C	3.327451	-2.486333	-0.230570
C	0.729210	-2.141599	-0.075919
C	2.132966	-2.335205	-0.170202
H	-2.701084	-0.001170	-1.332148
H	-0.967437	-0.226793	-1.186746
H	-2.043680	-3.511749	-0.403605
H	-2.044503	-2.518315	-1.837302
H	-1.451196	-0.314125	2.045157
H	-2.200700	1.841304	-2.179548
H	-4.170329	-1.711735	-0.388481
H	-3.762013	-0.849947	1.099514
H	-3.554867	-2.595016	1.021038
H	-1.522610	3.869943	2.935086
H	-1.269024	1.534719	3.674535
H	-1.898320	5.483439	1.147456
H	5.220645	-0.595655	0.192737
H	5.090139	-0.894755	-1.539347
H	6.524784	-1.429942	-0.657742
H	4.743387	-3.276972	-2.404723
H	6.180554	-3.798206	-1.520374
H	4.638339	-4.621210	-1.267935
H	5.078457	-2.545094	1.841767
H	4.835143	-4.187432	1.248356
H	6.376582	-3.369426	0.972889
H	0.212440	-3.394901	-1.665626
H	-2.421903	4.153000	-2.881913
H	-2.281840	5.996712	-1.225586
H	0.374986	-1.480028	0.708206

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	1.447213
N1	C2	1.448597
N1	C7	1.444669
C2	C3	1.510095
C2	H23	1.102739
C2	H24	1.094299
C3	C4	1.425490
C3	C8	1.370171
C4	C5	1.420342
C4	C9	1.415675
C5	C11	1.412884
C5	C13	1.412842
C6	C20	1.464448
C6	C16	1.533874
C6	C15	1.533465
C6	C14	1.533856
C7	H25	1.095869
C7	H26	1.105300
C7	C17	1.496024
C8	C12	1.407987
C8	H27	1.082174
C9	C18	1.367722
C9	H28	1.081343
C10	H29	1.101303
C10	H30	1.089440
C10	H31	1.090503
C11	H32	1.083175
C11	C12	1.363431
C12	H33	1.082110
C13	C19	1.365975
C13	H34	1.083370
C14	H36	1.090010
C14	H37	1.091812
C14	H35	1.089873
C15	H38	1.090019
C15	H39	1.091737
C15	H40	1.090079
C16	H41	1.089895
C16	H43	1.091792
C16	H42	1.089941
C17	H44	1.084870
C17	C21	1.334637
C18	C19	1.406456
C18	H45	1.082045
C19	H46	1.081897
C20	C22	1.205520
C21	H47	1.085358
C21	C22	1.420177

Total SCF energy

	Value	Units
Total Energy	-870.02328785	Eh
Nuclear Repulsion	1623.36802481	Eh
Electronic Energy	-2493.39131266	Eh
One Electron Energy	-4398.56690841	Eh
Two Electron Energy	1905.17559575	Eh
Potential Energy	-1735.90407166	Eh
Kinetic Energy	865.88078381	Eh
Virial Ratio	2.00478415
Dispersion correction	-0.019485082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.99423	-16.16892	-0.17469
y	-17.33351	17.14891	-0.18460
z	-3.41309	3.15324	-0.25985
μ [Debye]			0.92389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02328785	Eh
Final Single Point Energy	-870.04277293
Nuclear Repulsion	1623.36802481	Eh
Dispersion correction	-0.019485082	Eh

Report data

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