terbinafine_CONF36_gas

Title:	terbinafine_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433540
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF36_gas
N	-1.791022	-0.820179	-0.481630
C	-3.052394	-0.348246	0.057009
C	-2.928413	0.858913	0.948109
C	-2.404558	2.092324	0.461829
C	-2.350032	3.210583	1.335828
C	5.093826	-2.867256	-1.314388
C	-0.830783	-1.178433	0.543469
C	-3.359269	0.781956	2.246768
C	-1.945702	2.257434	-0.867074
C	-2.002293	-1.886418	-1.432904
C	-2.804803	3.078291	2.667775
C	-3.299644	1.888853	3.114639
C	-1.847239	4.441485	0.857332
C	5.011201	-2.974973	-2.842471
C	5.716584	-4.144786	-0.739708
C	5.948666	-1.654175	-0.926681
C	0.541225	-1.333861	-0.023489
C	-1.472524	3.464723	-1.302376
C	-1.419453	4.570157	-0.433409
C	3.743055	-2.699967	-0.773876
C	1.308370	-2.409476	0.165794
C	2.626656	-2.552013	-0.343640
H	-3.580136	-1.140780	0.615848
H	-3.698911	-0.101328	-0.792317
H	-0.806867	-0.370365	1.280589
H	-1.121559	-2.092728	1.091259
H	-3.757309	-0.155499	2.616867
H	-1.944488	1.408592	-1.535034
H	-2.464870	-2.781795	-0.986541
H	-1.056117	-2.191172	-1.878921
H	-2.653188	-1.542633	-2.238393
H	-2.755776	3.936654	3.326759
H	-3.646998	1.788246	4.134303
H	-1.808417	5.286917	1.533677
H	6.009980	-3.095999	-3.266548
H	4.564415	-2.080460	-3.276443
H	4.408774	-3.831764	-3.144268
H	5.124396	-5.022591	-0.998545
H	6.723323	-4.285593	-1.138069
H	5.786939	-4.094679	0.346893
H	6.020173	-1.552540	0.156183
H	6.959408	-1.762671	-1.325068
H	5.525414	-0.731308	-1.323214
H	0.915310	-0.497919	-0.605420
H	-1.128945	3.570225	-2.323089
H	-1.038059	5.518031	-0.789661
H	0.920334	-3.244261	0.743378

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.450487
N1	C10	1.444446
N1	C7	1.449563
C2	C3	1.505544
C2	H23	1.104048
C2	H24	1.095585
C3	C8	1.370429
C3	C4	1.425551
C4	C9	1.415554
C4	C5	1.420335
C5	C13	1.413110
C5	C11	1.413648
C6	C14	1.534102
C6	C20	1.464487
C6	C15	1.533026
C6	C16	1.533830
C7	H26	1.104790
C7	C17	1.492650
C7	H25	1.094025
C8	H27	1.083619
C8	C12	1.407827
C9	C18	1.367820
C9	H28	1.080141
C10	H29	1.102233
C10	H31	1.091176
C10	H30	1.089521
C11	H32	1.083259
C11	C12	1.363568
C12	H33	1.081892
C13	H34	1.083377
C13	C19	1.365859
C14	H37	1.089996
C14	H35	1.091810
C14	H36	1.090001
C15	H38	1.090057
C15	H40	1.090029
C15	H39	1.091807
C16	H43	1.089984
C16	H42	1.091826
C16	H41	1.089971
C17	C21	1.334649
C17	H44	1.085072
C18	C19	1.407091
C18	H45	1.082142
C19	H46	1.082055
C20	C22	1.205546
C21	C22	1.420464
C21	H47	1.086757

Total SCF energy

	Value	Units
Total Energy	-870.02553271	Eh
Nuclear Repulsion	1609.87766710	Eh
Electronic Energy	-2479.90319980	Eh
One Electron Energy	-4371.54069390	Eh
Two Electron Energy	1891.63749410	Eh
Potential Energy	-1735.91336526	Eh
Kinetic Energy	865.88783255	Eh
Virial Ratio	2.00477856
Dispersion correction	-0.019623120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.16965	-20.17670	-0.00705
y	-17.93028	17.78880	-0.14149
z	-9.18996	9.15810	-0.03187
μ [Debye]			0.36907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02553271	Eh
Final Single Point Energy	-870.04515583
Nuclear Repulsion	1609.8776671	Eh
Dispersion correction	-0.019623120	Eh

Report data

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