terbinafine_CONF98_gas

Title:	terbinafine_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465846
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_CONF98_gas
N	1.458062	-0.526615	-0.608711
C	0.616051	0.518710	0.086880
C	1.456565	1.383096	0.968378
C	2.366339	2.318554	0.396854
C	3.200685	3.068529	1.266744
C	-5.177151	-3.362526	-0.435392
C	0.719434	-1.187447	-1.753514
C	1.367255	1.253369	2.330892
C	2.479970	2.544337	-0.996199
C	2.025095	-1.513745	0.344324
C	3.080141	2.896775	2.664484
C	2.175257	2.019442	3.189151
C	4.127763	3.983587	0.720944
C	-6.213085	-2.296598	-0.055287
C	-4.899860	-4.279488	0.762155
C	-5.688514	-4.189456	-1.623941
C	-0.481480	-1.940108	-1.306854
C	3.385651	3.441528	-1.494957
C	4.227173	4.162573	-0.630008
C	-3.933731	-2.701246	-0.827144
C	-1.723488	-1.489827	-1.527925
C	-2.902376	-2.163043	-1.146369
H	-0.150671	-0.014387	0.646343
H	0.112783	1.085580	-0.698082
H	0.454800	-0.388982	-2.448053
H	1.446464	-1.834790	-2.247479
H	0.661255	0.551986	2.759941
H	1.811361	2.053573	-1.695954
H	1.213294	-2.030241	0.848777
H	2.637582	-0.996117	1.076445
H	2.634013	-2.229779	-0.201898
H	3.714894	3.480498	3.319143
H	2.079358	1.903607	4.259524
H	4.758870	4.550360	1.393641
H	-5.871552	-1.688358	0.782149
H	-7.145983	-2.778694	0.239276
H	-6.427266	-1.633420	-0.892928
H	-4.166160	-5.046207	0.513866
H	-4.528967	-3.715443	1.617976
H	-5.820316	-4.780415	1.064261
H	-5.891547	-3.558943	-2.489088
H	-4.968118	-4.951851	-1.919047
H	-6.616689	-4.690969	-1.347236
H	-0.336493	-2.903643	-0.833300
H	3.445187	3.609789	-2.561773
H	4.938456	4.867561	-1.037039
H	-1.860364	-0.542187	-2.045000
H	2.249460	-0.026242	-1.020986

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	C7	1.514214
N1	C10	1.484664
N1	H48	1.023061
N1	C2	1.511798
C2	H24	1.091231
C2	H23	1.088602
C2	C3	1.493541
C3	C8	1.371587
C3	C4	1.424574
C4	C5	1.419614
C4	C9	1.415799
C5	C11	1.413403
C5	C13	1.412339
C6	C14	1.534223
C6	C15	1.533567
C6	C16	1.535563
C6	C20	1.461798
C7	H26	1.091617
C7	H25	1.090854
C7	C17	1.486001
C8	C12	1.405825
C8	H27	1.083724
C9	H28	1.085147
C9	C18	1.368930
C10	H29	1.086399
C10	H31	1.087127
C10	H30	1.085855
C11	H32	1.082692
C11	C12	1.365212
C12	H33	1.080885
C13	H34	1.082612
C13	C19	1.366378
C14	H37	1.089643
C14	H35	1.089908
C14	H36	1.090634
C15	H39	1.090017
C15	H38	1.089872
C15	H40	1.090612
C16	H42	1.089635
C16	H41	1.089609
C16	H43	1.090683
C17	C21	1.339481
C17	H44	1.083363
C18	H45	1.081644
C18	C19	1.405774
C19	H46	1.081021
C20	C22	1.206342
C21	H47	1.088174
C21	C22	1.410171

Total SCF energy

	Value	Units
Total Energy	-870.41639241	Eh
Nuclear Repulsion	1626.11169664	Eh
Electronic Energy	-2496.52808905	Eh
One Electron Energy	-4384.09345292	Eh
Two Electron Energy	1887.56536386	Eh
Potential Energy	-1736.66300047	Eh
Kinetic Energy	866.24660806	Eh
Virial Ratio	2.00481362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.37460	22.12462	1.75002
y	-20.39974	19.89122	-0.50852
z	-2.71810	2.30878	-0.40933
μ [Debye]			4.74759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41639241	Eh
Dispersion correction	-0.02082806	Eh
Final Single Point Energy	-870.43722047	Eh
Nuclear Repulsion	1626.11169664	Eh

Report data

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