terbinafine_CONF24_gas

Title:	terbinafine_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465812
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_CONF24_gas
N	2.235447	-1.195594	-0.238690
C	1.786780	-0.686285	1.114252
C	2.269653	0.707658	1.346907
C	1.692196	1.791077	0.624216
C	2.242229	3.088149	0.799883
C	-4.919709	-2.023047	-0.968586
C	1.487036	-2.443421	-0.655504
C	3.295827	0.935376	2.228393
C	0.596144	1.641369	-0.259886
C	3.705095	-1.392220	-0.300258
C	3.305410	3.275390	1.712278
C	3.813424	2.227598	2.424784
C	1.707528	4.171967	0.069060
C	-5.174046	-2.050231	-2.481303
C	-5.334766	-0.661957	-0.392179
C	-5.708123	-3.144824	-0.280452
C	0.065459	-2.157169	-0.978115
C	0.097543	2.713533	-0.949798
C	0.664531	3.990774	-0.794849
C	-3.492941	-2.222291	-0.719573
C	-0.951460	-2.601705	-0.228264
C	-2.315016	-2.385144	-0.515847
H	2.183695	-1.382593	1.853557
H	0.699948	-0.763582	1.129431
H	2.018125	-2.841227	-1.521938
H	1.592522	-3.159020	0.161149
H	3.718269	0.109301	2.788886
H	0.093275	0.685889	-0.366424
H	3.990794	-1.653022	-1.315868
H	3.982719	-2.198971	0.374123
H	4.207099	-0.476357	-0.003095
H	3.709698	4.270957	1.846086
H	4.616120	2.381530	3.132233
H	2.134589	5.156999	0.208796
H	-4.620088	-1.263435	-2.993227
H	-6.235722	-1.897132	-2.678663
H	-4.886284	-3.007225	-2.915837
H	-5.157448	-0.612138	0.681938
H	-4.791325	0.155220	-0.866459
H	-6.399801	-0.502400	-0.564791
H	-5.428796	-4.123812	-0.669028
H	-5.540862	-3.145742	0.796409
H	-6.775756	-3.005920	-0.455218
H	-0.139561	-1.611187	-1.893046
H	-0.749136	2.580726	-1.609717
H	0.262056	4.828343	-1.347588
H	-0.736800	-3.182241	0.666829
H	1.998073	-0.460849	-0.911021

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	1.023829
N1	C10	1.484021
N1	C7	1.513580
N1	C2	1.513654
C2	H23	1.090394
C2	H24	1.089683
C2	C3	1.493443
C3	C4	1.424618
C3	C8	1.371826
C4	C5	1.419786
C4	C9	1.416114
C5	C11	1.413463
C5	C13	1.412327
C6	C14	1.534190
C6	C20	1.461976
C6	C16	1.534115
C6	C15	1.535280
C7	H25	1.091335
C7	H26	1.090931
C7	C17	1.485564
C8	H27	1.083979
C8	C12	1.405814
C9	H28	1.084974
C9	C18	1.368984
C10	H31	1.085872
C10	H29	1.086787
C10	H30	1.087526
C11	H32	1.082824
C11	C12	1.365141
C12	H33	1.080972
C13	C19	1.366387
C13	H34	1.082680
C14	H36	1.090663
C14	H37	1.089708
C14	H35	1.089947
C15	H39	1.089976
C15	H38	1.089794
C15	H40	1.090666
C16	H42	1.089774
C16	H43	1.090723
C16	H41	1.089694
C17	C21	1.339408
C17	H44	1.085002
C18	C19	1.405998
C18	H45	1.081664
C19	H46	1.081216
C20	C22	1.206455
C21	C22	1.410279
C21	H47	1.088252

Total SCF energy

	Value	Units
Total Energy	-870.41781395	Eh
Nuclear Repulsion	1659.91613890	Eh
Electronic Energy	-2530.33395285	Eh
One Electron Energy	-4451.68945981	Eh
Two Electron Energy	1921.35550696	Eh
Potential Energy	-1736.65601298	Eh
Kinetic Energy	866.23819903	Eh
Virial Ratio	2.00482502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.31312	17.90724	2.59412
y	-14.30164	13.13550	-1.16614
z	-6.04720	5.82785	-0.21935
μ [Debye]			7.25079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41781395	Eh
Dispersion correction	-0.02129117	Eh
Final Single Point Energy	-870.43910512	Eh
Nuclear Repulsion	1659.9161389	Eh

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