terbinafine_CONF10_gas

Title:	terbinafine_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465798
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_CONF10_gas
N	2.290667	-1.095672	-0.405597
C	1.848654	-0.799155	1.011694
C	2.278813	0.568774	1.428021
C	1.642037	1.714311	0.869804
C	2.137240	2.998306	1.218192
C	-4.856685	-1.959116	-1.212392
C	1.560155	-2.281916	-0.997481
C	3.311047	0.718614	2.318758
C	0.538255	1.638202	-0.013643
C	3.762774	-1.254303	-0.505457
C	3.207467	3.105523	2.134957
C	3.774563	1.993542	2.687582
C	1.541203	4.146847	0.652638
C	-5.567653	-1.970838	0.146836
C	-5.380064	-3.107856	-2.086801
C	-5.089528	-0.617231	-1.916997
C	0.130409	-1.979193	-1.264555
C	-0.019870	2.771088	-0.541574
C	0.491729	4.039358	-0.215468
C	-3.423723	-2.154457	-0.997704
C	-0.871078	-2.553619	-0.585175
C	-2.241338	-2.323129	-0.826781
H	2.289183	-1.572964	1.640960
H	0.766280	-0.923713	1.032545
H	2.089491	-2.536625	-1.917339
H	1.686916	-3.108630	-0.297062
H	3.779148	-0.156979	2.753600
H	0.076870	0.684481	-0.246885
H	4.043845	-1.352109	-1.550757
H	4.059451	-2.149995	0.035390
H	4.253112	-0.385781	-0.075669
H	3.569756	4.090344	2.401749
H	4.583123	2.084580	3.399012
H	1.925757	5.121861	0.923790
H	-5.412258	-2.914094	0.669923
H	-6.640560	-1.839645	0.001284
H	-5.215328	-1.163578	0.788725
H	-4.888701	-3.124534	-3.059184
H	-5.224597	-4.075088	-1.609816
H	-6.450771	-2.981573	-2.251789
H	-4.593505	-0.585882	-2.886813
H	-6.157195	-0.467150	-2.080921
H	-4.722449	0.215462	-1.316827
H	-0.093637	-1.304181	-2.083956
H	-0.871413	2.691676	-1.203738
H	0.041999	4.926275	-0.639527
H	-0.636163	-3.260835	0.207698
H	2.034566	-0.274307	-0.960667

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	1.023880
N1	C10	1.483993
N1	C7	1.513654
N1	C2	1.513939
C2	H23	1.090331
C2	H24	1.089717
C2	C3	1.493183
C3	C4	1.424551
C3	C8	1.371631
C4	C9	1.415841
C4	C5	1.419593
C5	C11	1.413273
C5	C13	1.412182
C6	C20	1.462063
C6	C15	1.535617
C6	C14	1.533986
C6	C16	1.533408
C7	H26	1.090922
C7	H25	1.091427
C7	C17	1.485646
C8	C12	1.405816
C8	H27	1.083914
C9	H28	1.084833
C9	C18	1.368812
C10	H29	1.086839
C10	H31	1.086038
C10	H30	1.087565
C11	C12	1.365099
C11	H32	1.082730
C12	H33	1.080828
C13	H34	1.082616
C13	C19	1.366220
C14	H36	1.090654
C14	H35	1.089725
C14	H37	1.089873
C15	H38	1.089607
C15	H40	1.090680
C15	H39	1.089597
C16	H43	1.090105
C16	H42	1.090554
C16	H41	1.089754
C17	C21	1.339589
C17	H44	1.085014
C18	H45	1.081616
C18	C19	1.405912
C19	H46	1.081067
C20	C22	1.206524
C21	C22	1.410359
C21	H47	1.088112

Total SCF energy

	Value	Units
Total Energy	-870.41785957	Eh
Nuclear Repulsion	1661.71067480	Eh
Electronic Energy	-2532.12853437	Eh
One Electron Energy	-4455.27676510	Eh
Two Electron Energy	1923.14823073	Eh
Potential Energy	-1736.66082577	Eh
Kinetic Energy	866.24296620	Eh
Virial Ratio	2.00481954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.85121	17.49290	2.64169
y	-13.69209	12.60717	-1.08493
z	-7.94671	7.54629	-0.40042
μ [Debye]			7.32988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41785957	Eh
Dispersion correction	-0.02133688	Eh
Final Single Point Energy	-870.43919646	Eh
Nuclear Repulsion	1661.7106748	Eh

Report data

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