terbinafine_CONF175_gas

Title:	terbinafine_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433563
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_CONF175_gas
N	-2.070770	-1.376819	0.080153
C	-1.685699	-0.066130	-0.397491
C	-1.935441	1.031566	0.610424
C	-2.031636	2.391746	0.195969
C	-2.254844	3.399915	1.172436
C	5.032067	-2.817128	-0.600525
C	-1.395310	-2.450381	-0.620634
C	-2.030287	0.733020	1.944606
C	-1.902036	2.796245	-1.154862
C	-3.506114	-1.549425	0.066195
C	-2.363685	3.039983	2.533865
C	-2.246455	1.734173	2.909649
C	-2.358707	4.749549	0.767180
C	5.681743	-3.609727	-1.741565
C	5.283055	-3.531159	0.733126
C	5.624263	-1.402660	-0.549926
C	0.070304	-2.477767	-0.335816
C	-2.001374	4.111482	-1.516472
C	-2.237038	5.102729	-0.546569
C	3.589883	-2.726341	-0.836845
C	1.008445	-2.560846	-1.281871
C	2.402256	-2.645515	-1.025387
H	-2.198269	0.164754	-1.345845
H	-0.616294	-0.079584	-0.631258
H	-1.830954	-3.391288	-0.267181
H	-1.567587	-2.425762	-1.711191
H	-1.941082	-0.299876	2.254392
H	-1.711470	2.059583	-1.922966
H	-3.773543	-2.504863	0.519045
H	-3.935290	-1.523508	-0.948009
H	-3.987321	-0.763773	0.647544
H	-2.536442	3.814734	3.270980
H	-2.321850	1.457731	3.953270
H	-2.535224	5.506232	1.522280
H	5.279769	-4.621381	-1.797276
H	6.759721	-3.681827	-1.584082
H	5.511759	-3.126892	-2.703875
H	4.826969	-2.989786	1.562021
H	4.871281	-4.540303	0.723299
H	6.355306	-3.604356	0.924941
H	5.461391	-0.873186	-1.488655
H	5.173572	-0.814945	0.249720
H	6.700058	-1.451801	-0.370492
H	0.358309	-2.452587	0.709787
H	-1.896298	4.392758	-2.556107
H	-2.317403	6.140053	-0.843521
H	0.708491	-2.572612	-2.326713

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	C10	1.445752
N1	C2	1.447180
N1	C7	1.449098
C2	H24	1.094740
C2	H23	1.102457
C2	C3	1.511026
C3	C8	1.370462
C3	C4	1.425172
C4	C5	1.421167
C4	C9	1.416037
C5	C11	1.412404
C5	C13	1.412987
C6	C20	1.464235
C6	C15	1.533447
C6	C14	1.533709
C6	C16	1.534267
C7	H26	1.104355
C7	C17	1.493284
C7	H25	1.095455
C8	C12	1.407247
C8	H27	1.082035
C9	H28	1.081189
C9	C18	1.367654
C10	H29	1.090621
C10	H30	1.101578
C10	H31	1.089392
C11	C12	1.363853
C11	H32	1.083246
C12	H33	1.082243
C13	H34	1.083468
C13	C19	1.365824
C14	H37	1.089984
C14	H36	1.091804
C14	H35	1.090014
C15	H40	1.091729
C15	H38	1.090030
C15	H39	1.089966
C16	H42	1.089938
C16	H43	1.091763
C16	H41	1.089992
C17	H44	1.084835
C17	C21	1.334927
C18	H45	1.082127
C18	C19	1.406705
C19	H46	1.081980
C20	C22	1.205213
C21	H47	1.087109
C21	C22	1.419740

Total SCF energy

	Value	Units
Total Energy	-870.02406783	Eh
Nuclear Repulsion	1597.46035298	Eh
Electronic Energy	-2467.48442081	Eh
One Electron Energy	-4346.68172792	Eh
Two Electron Energy	1879.19730711	Eh
Potential Energy	-1735.90813949	Eh
Kinetic Energy	865.88407166	Eh
Virial Ratio	2.00478124
Dispersion correction	-0.018794068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.74918	-17.67527	0.07391
y	-17.18370	16.99101	-0.19269
z	-3.96981	3.79554	-0.17427
μ [Debye]			0.68657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02406783	Eh
Final Single Point Energy	-870.0428619
Nuclear Repulsion	1597.46035298	Eh
Dispersion correction	-0.018794068	Eh

Report data

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