terbinafine_CONF216_gas

Title:	terbinafine_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433551
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_CONF216_gas
N	-1.461727	-0.509449	-1.307351
C	-1.279272	0.007582	0.036441
C	-1.395455	1.511520	0.079553
C	-2.442554	2.197868	0.757050
C	-2.448310	3.621600	0.752118
C	5.096309	-3.326357	-0.095221
C	-1.035203	-1.889726	-1.420655
C	-0.437338	2.237951	-0.581900
C	-3.500756	1.538738	1.431532
C	-2.811975	-0.318562	-1.782787
C	-1.429967	4.321218	0.071519
C	-0.446149	3.641825	-0.588466
C	-3.481440	4.316420	1.422931
C	5.480788	-4.771352	-0.435507
C	5.509582	-3.009007	1.347352
C	5.798850	-2.363376	-1.059757
C	0.446295	-2.024683	-1.289103
C	-4.489404	2.238295	2.064333
C	-4.480982	3.646098	2.066271
C	3.646821	-3.167086	-0.227216
C	1.048064	-2.864650	-0.443958
C	2.455159	-3.023092	-0.338816
H	-0.274483	-0.263638	0.369539
H	-1.963681	-0.475560	0.750503
H	-1.541822	-2.556252	-0.699612
H	-1.326361	-2.241390	-2.416167
H	0.344238	1.708380	-1.112638
H	-3.538063	0.458884	1.447053
H	-2.891833	-0.650099	-2.818716
H	-3.074783	0.738603	-1.755726
H	-3.565911	-0.866316	-1.194303
H	-1.442533	5.404366	0.077413
H	0.331665	4.179862	-1.114101
H	-3.468122	5.399694	1.414262
H	4.990098	-5.477967	0.233784
H	6.559846	-4.904886	-0.337711
H	5.198962	-5.024754	-1.457479
H	5.245858	-1.986317	1.616738
H	5.020255	-3.679521	2.053759
H	6.589082	-3.123478	1.462956
H	5.521336	-2.569006	-2.093570
H	5.538378	-1.327862	-0.841093
H	6.882170	-2.466388	-0.972487
H	1.043911	-1.399371	-1.944210
H	-5.286078	1.706099	2.567271
H	-5.265891	4.190421	2.574361
H	0.441921	-3.477940	0.217675

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	1.451340
N1	C10	1.444177
N1	C7	1.449112
C2	C3	1.509035
C2	H24	1.100784
C2	H23	1.092756
C3	C4	1.423549
C3	C8	1.372301
C4	C5	1.423752
C4	C9	1.417452
C5	C13	1.414257
C5	C11	1.410568
C6	C15	1.533793
C6	C20	1.464174
C6	C14	1.533502
C6	C16	1.533371
C7	H26	1.095210
C7	H25	1.104908
C7	C17	1.493438
C8	C12	1.403917
C8	H27	1.083046
C9	C18	1.366471
C9	H28	1.080610
C10	H30	1.089678
C10	H29	1.090616
C10	H31	1.102165
C11	C12	1.365669
C11	H32	1.083237
C12	H33	1.082022
C13	C19	1.364662
C13	H34	1.083391
C14	H37	1.089984
C14	H36	1.091678
C14	H35	1.089969
C15	H39	1.089973
C15	H40	1.091690
C15	H38	1.089961
C16	H42	1.089931
C16	H43	1.091700
C16	H41	1.089985
C17	C21	1.334893
C17	H44	1.085046
C18	C19	1.407830
C18	H45	1.082067
C19	H46	1.081908
C20	C22	1.205507
C21	C22	1.419886
C21	H47	1.086873

Total SCF energy

	Value	Units
Total Energy	-870.02247988	Eh
Nuclear Repulsion	1596.06080372	Eh
Electronic Energy	-2466.08328360	Eh
One Electron Energy	-4343.82937466	Eh
Two Electron Energy	1877.74609106	Eh
Potential Energy	-1735.91319414	Eh
Kinetic Energy	865.89071425	Eh
Virial Ratio	2.00477169
Dispersion correction	-0.019395740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.02961	-18.99962	0.02999
y	-17.89640	17.73814	-0.15825
z	-3.64488	3.64719	0.00231
μ [Debye]			0.40945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02247988	Eh
Final Single Point Energy	-870.04187562
Nuclear Repulsion	1596.06080372	Eh
Dispersion correction	-0.019395740	Eh

Report data

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