terbinafine_CONF86_gas

Title:	terbinafine_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465840
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_CONF86_gas
N	1.554284	-1.015778	0.301704
C	2.654144	-0.509624	1.207409
C	3.148763	0.824015	0.751915
C	2.307362	1.968850	0.859911
C	2.770821	3.199958	0.326575
C	-5.184848	-2.522218	-1.406835
C	0.787929	-2.163853	0.918674
C	4.395947	0.935087	0.192090
C	1.029248	1.944078	1.468624
C	2.054539	-1.340396	-1.057135
C	4.061191	3.267459	-0.246452
C	4.865195	2.165458	-0.300531
C	1.937614	4.338893	0.386145
C	-5.371939	-4.012929	-1.718230
C	-5.161801	-1.713462	-2.711375
C	-6.318589	-2.024983	-0.501507
C	-0.451594	-2.465943	0.154159
C	0.245113	3.065322	1.512107
C	0.696696	4.274140	0.954496
C	-3.908900	-2.339775	-0.718375
C	-1.640190	-1.974237	0.529788
C	-2.852402	-2.189368	-0.156195
H	3.443495	-1.261289	1.200008
H	2.238146	-0.477913	2.215573
H	1.476225	-3.009217	0.962742
H	0.556713	-1.863701	1.941364
H	5.036530	0.063390	0.125111
H	0.665185	1.049770	1.963670
H	2.578024	-0.479950	-1.463084
H	1.215215	-1.589359	-1.699461
H	2.733401	-2.187716	-0.990362
H	4.409011	4.214252	-0.639996
H	5.855727	2.228027	-0.728478
H	2.300480	5.272561	-0.024668
H	-6.320340	-4.162903	-2.235466
H	-5.386749	-4.611381	-0.807830
H	-4.575418	-4.388620	-2.360234
H	-6.107588	-1.843582	-3.238795
H	-5.029071	-0.649083	-2.518112
H	-4.360466	-2.043320	-3.372298
H	-6.353578	-2.582598	0.433975
H	-6.203231	-0.967679	-0.263847
H	-7.277159	-2.153472	-1.005684
H	-0.383346	-3.107263	-0.715735
H	-0.723193	3.026848	1.992539
H	0.067243	5.152198	0.993522
H	-1.704249	-1.369902	1.433286
H	0.884128	-0.248315	0.195921

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	1.511962
N1	C2	1.512014
N1	C10	1.483939
N1	H48	1.024353
C2	H24	1.091080
C2	H23	1.090014
C2	C3	1.493558
C3	C8	1.371572
C3	C4	1.424874
C4	C5	1.419461
C4	C9	1.415882
C5	C13	1.412429
C5	C11	1.413496
C6	C16	1.533698
C6	C14	1.534337
C6	C20	1.461269
C6	C15	1.535071
C7	H25	1.091024
C7	C17	1.487333
C7	H26	1.090618
C8	H27	1.083830
C8	C12	1.405945
C9	C18	1.368922
C9	H28	1.085080
C10	H29	1.085909
C10	H31	1.087779
C10	H30	1.085831
C11	H32	1.082715
C11	C12	1.365193
C12	H33	1.080836
C13	C19	1.366416
C13	H34	1.082670
C14	H36	1.089584
C14	H35	1.090637
C14	H37	1.089843
C15	H39	1.089895
C15	H38	1.090695
C15	H40	1.089846
C16	H42	1.089808
C16	H41	1.089626
C16	H43	1.090670
C17	H44	1.082896
C17	C21	1.340012
C18	C19	1.405738
C18	H45	1.081625
C19	H46	1.081074
C20	C22	1.206174
C21	H47	1.088868
C21	C22	1.409366

Total SCF energy

	Value	Units
Total Energy	-870.41719760	Eh
Nuclear Repulsion	1631.44285941	Eh
Electronic Energy	-2501.86005701	Eh
One Electron Energy	-4394.66811942	Eh
Two Electron Energy	1892.80806241	Eh
Potential Energy	-1736.66326464	Eh
Kinetic Energy	866.24606704	Eh
Virial Ratio	2.00481518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.77787	21.57612	1.79826
y	-16.91576	16.06470	-0.85106
z	-8.14758	8.22518	0.07760
μ [Debye]			5.06070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.4171976	Eh
Dispersion correction	-0.0206258	Eh
Final Single Point Energy	-870.4378234	Eh
Nuclear Repulsion	1631.44285941	Eh

Report data

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