terbinafine_CONF264_gas

Title:	terbinafine_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433546
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_CONF264_gas
N	-0.956724	-0.554101	-0.541573
C	-1.929716	0.356552	-1.114669
C	-1.810617	1.737762	-0.514143
C	-2.875967	2.391790	0.166160
C	-2.653213	3.692304	0.701916
C	5.175546	-3.753541	-0.056193
C	-0.834180	-1.785816	-1.286420
C	-0.598818	2.371662	-0.629766
C	-4.156531	1.814354	0.356100
C	-1.209787	-0.793433	0.863796
C	-1.391852	4.304402	0.548250
C	-0.383129	3.655604	-0.104717
C	-3.698232	4.352365	1.389069
C	5.859814	-3.145596	1.174111
C	6.059672	-3.548896	-1.292761
C	4.940992	-5.252185	0.168444
C	0.481391	-2.476068	-1.092603
C	-5.145378	2.476496	1.027711
C	-4.918240	3.763082	1.551443
C	3.887198	-3.090256	-0.266551
C	1.575694	-1.891912	-0.601458
C	2.820464	-2.554160	-0.435022
H	-2.953369	-0.035619	-1.030136
H	-1.730212	0.432300	-2.187375
H	-1.648488	-2.496302	-1.057873
H	-0.941648	-1.562409	-2.354303
H	0.213041	1.857481	-1.129039
H	-4.366828	0.828424	-0.032750
H	-1.178668	0.143476	1.418766
H	-0.444977	-1.448581	1.278162
H	-2.190654	-1.261398	1.044932
H	-1.235511	5.294951	0.957822
H	0.585216	4.124446	-0.219263
H	-3.510979	5.341237	1.790081
H	6.038316	-2.078967	1.038100
H	6.821979	-3.630864	1.350104
H	5.248086	-3.272497	2.067267
H	7.024259	-4.040565	-1.151201
H	5.593252	-3.967660	-2.184420
H	6.242720	-2.490008	-1.475107
H	5.892453	-5.763722	0.326642
H	4.313459	-5.425360	1.042631
H	4.451167	-5.707165	-0.692504
H	0.525708	-3.514704	-1.402079
H	-6.112062	2.008200	1.157945
H	-5.708819	4.278272	2.080556
H	1.524851	-0.850389	-0.299554

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	1.447889
N1	C7	1.444623
N1	C2	1.450669
C2	C3	1.510813
C2	H23	1.099459
C2	H24	1.093727
C3	C8	1.372463
C3	C4	1.423213
C4	C5	1.424075
C4	C9	1.417517
C5	C11	1.410429
C5	C13	1.414187
C6	C14	1.533450
C6	C16	1.533431
C6	C15	1.533838
C6	C20	1.464253
C7	H25	1.104591
C7	H26	1.096282
C7	C17	1.498246
C8	H27	1.082945
C8	C12	1.403818
C9	C18	1.366496
C9	H28	1.080503
C10	H29	1.089384
C10	H31	1.101772
C10	H30	1.088969
C11	H32	1.083226
C11	C12	1.365587
C12	H33	1.081955
C13	C19	1.364566
C13	H34	1.083394
C14	H35	1.089981
C14	H37	1.089974
C14	H36	1.091888
C15	H39	1.089939
C15	H38	1.091882
C15	H40	1.089954
C16	H42	1.089950
C16	H41	1.091776
C16	H43	1.090031
C17	C21	1.334152
C17	H44	1.084668
C18	C19	1.407548
C18	H45	1.082007
C19	H46	1.081849
C20	C22	1.205696
C21	H47	1.085588
C21	C22	1.419763

Total SCF energy

	Value	Units
Total Energy	-870.02115425	Eh
Nuclear Repulsion	1591.48036358	Eh
Electronic Energy	-2461.50151783	Eh
One Electron Energy	-4334.73006274	Eh
Two Electron Energy	1873.22854491	Eh
Potential Energy	-1735.90865650	Eh
Kinetic Energy	865.88750225	Eh
Virial Ratio	2.00477389
Dispersion correction	-0.019504034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.09407	-21.30048	-0.20640
y	-21.83109	21.66589	-0.16520
z	0.36245	-0.37320	-0.01075
μ [Debye]			0.67254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02115425	Eh
Final Single Point Energy	-870.04065829
Nuclear Repulsion	1591.48036358	Eh
Dispersion correction	-0.019504034	Eh

Report data

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