terbinafine_CONF53_gas

Title:	terbinafine_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465825
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF53_gas
N	1.102404	-0.564900	0.719157
C	2.341145	-0.173441	1.493622
C	3.135378	0.852202	0.753285
C	2.626736	2.174808	0.604690
C	3.359379	3.093558	-0.191597
C	-5.419268	-2.939605	-1.234178
C	0.127080	-1.351194	1.566816
C	4.333723	0.505803	0.183186
C	1.427219	2.623065	1.208977
C	1.432599	-1.266334	-0.546290
C	4.586311	2.691290	-0.766437
C	5.074436	1.431110	-0.572509
C	2.854955	4.398546	-0.384980
C	-5.593727	-1.834601	-2.284523
C	-6.483276	-2.786296	-0.138380
C	-5.537860	-4.318599	-1.895037
C	-1.213291	-1.431739	0.932485
C	0.966720	3.896371	1.006728
C	1.679243	4.791250	0.189854
C	-4.097786	-2.809369	-0.623030
C	-1.729646	-2.575090	0.464724
C	-3.009374	-2.688593	-0.117228
H	2.911737	-1.087291	1.658780
H	2.000856	0.184224	2.466473
H	0.571526	-2.333821	1.729984
H	0.080045	-0.837618	2.528963
H	4.721610	-0.497823	0.312534
H	0.877328	1.985822	1.893784
H	1.955399	-2.190436	-0.309331
H	2.068841	-0.631585	-1.155363
H	0.514012	-1.492254	-1.079379
H	5.141731	3.404075	-1.362863
H	6.020337	1.135507	-1.003955
H	3.420090	5.090857	-0.996072
H	-4.840432	-1.907551	-3.068781
H	-5.525319	-0.844134	-1.834977
H	-6.574836	-1.924674	-2.752052
H	-6.410093	-1.817777	0.355603
H	-7.476917	-2.864655	-0.581203
H	-6.390013	-3.563427	0.619681
H	-4.790144	-4.451688	-2.676648
H	-5.415435	-5.120266	-1.167300
H	-6.522809	-4.425413	-2.351073
H	-1.802535	-0.521551	0.894708
H	0.056057	4.222723	1.490607
H	1.303309	5.792926	0.034935
H	-1.147395	-3.491430	0.536581
H	0.637803	0.310383	0.460733

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	H48	1.024089
N1	C2	1.512453
N1	C10	1.484047
N1	C7	1.512627
C2	C3	1.493603
C2	H23	1.089942
C2	H24	1.090945
C3	C8	1.371509
C3	C4	1.424810
C4	C9	1.415958
C4	C5	1.419486
C5	C13	1.412386
C5	C11	1.413373
C6	C16	1.533761
C6	C20	1.461772
C6	C15	1.535054
C6	C14	1.534501
C7	H25	1.090739
C7	H26	1.091650
C7	C17	1.485078
C8	C12	1.405676
C8	H27	1.083722
C9	C18	1.369041
C9	H28	1.085090
C10	H30	1.085670
C10	H29	1.087857
C10	H31	1.085830
C11	C12	1.365257
C11	H32	1.082718
C12	H33	1.080859
C13	H34	1.082638
C13	C19	1.366364
C14	H36	1.089861
C14	H37	1.090537
C14	H35	1.089879
C15	H39	1.090667
C15	H40	1.089627
C15	H38	1.089681
C16	H42	1.089614
C16	H43	1.090643
C16	H41	1.089820
C17	H44	1.084932
C17	C21	1.338908
C18	C19	1.405625
C18	H45	1.081643
C19	H46	1.081056
C20	C22	1.206260
C21	C22	1.410409
C21	H47	1.088053

Total SCF energy

	Value	Units
Total Energy	-870.41756857	Eh
Nuclear Repulsion	1613.65629172	Eh
Electronic Energy	-2484.07386028	Eh
One Electron Energy	-4359.18166724	Eh
Two Electron Energy	1875.10780696	Eh
Potential Energy	-1736.66143001	Eh
Kinetic Energy	866.24386145	Eh
Virial Ratio	2.00481817

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.16805	24.54235	1.37430
y	-16.89911	16.41931	-0.47981
z	-5.06003	5.56864	0.50861
μ [Debye]			3.91932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41756857	Eh
Dispersion correction	-0.02045643	Eh
Final Single Point Energy	-870.43802499	Eh
Nuclear Repulsion	1613.65629172	Eh

Report data

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