terbinafine_CONF65_gas

Title:	terbinafine_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465830
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_CONF65_gas
N	2.132443	-1.140593	-0.545669
C	3.326755	-0.393149	0.001289
C	2.908035	0.715419	0.911456
C	2.200171	1.839279	0.396576
C	1.729781	2.817002	1.312162
C	-4.860706	-2.199742	-1.175262
C	1.321157	-1.828036	0.531869
C	3.176549	0.626584	2.253672
C	1.937145	2.034167	-0.981008
C	2.522998	-2.071420	-1.630746
C	2.024538	2.681688	2.687945
C	2.747704	1.620423	3.150483
C	0.985824	3.916753	0.830690
C	-4.901340	-3.537946	-1.922691
C	-5.270325	-1.058029	-2.116184
C	-5.805072	-2.244322	0.033744
C	-0.014422	-2.235858	0.016473
C	1.214246	3.111640	-1.417439
C	0.720576	4.057533	-0.502178
C	-3.501524	-1.951168	-0.697136
C	-1.089860	-1.454307	0.186922
C	-2.382935	-1.745753	-0.294768
H	3.889337	-0.034722	-0.862808
H	3.947702	-1.125103	0.518089
H	1.920319	-2.670963	0.879777
H	1.227637	-1.112677	1.347616
H	3.726993	-0.224623	2.637211
H	2.354741	1.367124	-1.728282
H	1.636478	-2.541048	-2.046971
H	3.185559	-2.832634	-1.225656
H	3.039385	-1.521043	-2.413124
H	1.672792	3.441381	3.374526
H	2.983423	1.531254	4.201543
H	0.630703	4.655734	1.537764
H	-5.913568	-3.730000	-2.280567
H	-4.612744	-4.364298	-1.273487
H	-4.235962	-3.533335	-2.785950
H	-4.609545	-0.996405	-2.980733
H	-6.284250	-1.228949	-2.479921
H	-5.254353	-0.095674	-1.605118
H	-5.532862	-3.043944	0.722126
H	-5.792394	-1.303421	0.583274
H	-6.826379	-2.424170	-0.304487
H	-0.111554	-3.186067	-0.494029
H	1.035040	3.246682	-2.475513
H	0.149521	4.903290	-0.858988
H	-0.982402	-0.518997	0.733833
H	1.504459	-0.439597	-0.949347

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	C2	1.511363
N1	C7	1.513886
N1	C10	1.482014
N1	H48	1.024068
C2	H24	1.090144
C2	C3	1.494207
C2	H23	1.091619
C3	C4	1.424512
C3	C8	1.371691
C4	C5	1.419685
C4	C9	1.415946
C5	C11	1.413496
C5	C13	1.412352
C6	C14	1.533327
C6	C20	1.462111
C6	C16	1.534767
C6	C15	1.535132
C7	H25	1.091128
C7	H26	1.089003
C7	C17	1.488531
C8	H27	1.083810
C8	C12	1.405665
C9	C18	1.368942
C9	H28	1.085242
C10	H31	1.087054
C10	H30	1.087443
C10	H29	1.086145
C11	C12	1.364989
C11	H32	1.082706
C12	H33	1.080852
C13	H34	1.082662
C13	C19	1.366277
C14	H36	1.089776
C14	H35	1.090672
C14	H37	1.089938
C15	H40	1.089757
C15	H39	1.090671
C15	H38	1.089896
C16	H41	1.089662
C16	H43	1.090786
C16	H42	1.089697
C17	C21	1.340314
C17	H44	1.083025
C18	H45	1.081606
C18	C19	1.405748
C19	H46	1.081075
C20	C22	1.206373
C21	H47	1.088790
C21	C22	1.410322

Total SCF energy

	Value	Units
Total Energy	-870.41696731	Eh
Nuclear Repulsion	1662.01270421	Eh
Electronic Energy	-2532.42967152	Eh
One Electron Energy	-4455.83175449	Eh
Two Electron Energy	1923.40208297	Eh
Potential Energy	-1736.65918544	Eh
Kinetic Energy	866.24221813	Eh
Virial Ratio	2.00481938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.20194	18.51394	2.31200
y	-16.56716	15.51798	-1.04918
z	-9.68104	9.11525	-0.56579
μ [Debye]			6.61174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41696731	Eh
Dispersion correction	-0.02111155	Eh
Final Single Point Energy	-870.43807886	Eh
Nuclear Repulsion	1662.01270421	Eh

Report data

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