terbinafine_CONF320_gas

Title:	terbinafine_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465820
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_CONF320_gas
N	1.791399	-2.998283	1.427282
C	2.744982	-2.567803	0.412755
C	2.177598	-1.414410	-0.367235
C	2.037133	-0.131141	0.232010
C	1.394262	0.908291	-0.487531
C	-3.830925	1.291315	-1.738925
C	0.251531	-0.290134	2.810820
C	1.722900	-1.600019	-1.648216
C	2.484670	0.148919	1.543505
C	2.343004	-3.983318	2.344611
C	0.949980	0.672482	-1.805790
C	1.118860	-0.557210	-2.376029
C	1.210848	2.174523	0.131049
C	-4.645308	2.433901	-1.120904
C	-4.752730	0.134379	-2.156105
C	-3.039370	1.796388	-2.959832
C	-0.711977	0.355670	2.073344
C	2.316412	1.400885	2.105473
C	1.669865	2.425097	1.392182
C	-2.861910	0.789230	-0.778642
C	-1.080866	-0.171374	0.846111
C	-2.035083	0.363290	0.001570
H	3.029593	-3.374788	-0.275498
H	3.669785	-2.273164	0.916361
H	0.521161	0.066114	3.795836
H	0.654696	-1.253068	2.501899
H	1.835051	-2.570004	-2.117230
H	3.011646	-0.608463	2.107495
H	1.569701	-4.313547	3.036328
H	3.139500	-3.529729	2.935929
H	2.759278	-4.869306	1.851589
H	0.478200	1.475949	-2.357339
H	0.788114	-0.738714	-3.389690
H	0.715936	2.956734	-0.431644
H	-5.206819	2.096969	-0.250261
H	-5.359119	2.809539	-1.854288
H	-4.007940	3.263783	-0.817136
H	-4.191606	-0.688380	-2.597805
H	-5.319103	-0.250803	-1.308920
H	-5.465080	0.495411	-2.898441
H	-3.740829	2.165657	-3.708531
H	-2.371955	2.616038	-2.694147
H	-2.450393	0.999113	-3.412769
H	-1.157961	1.277429	2.420458
H	2.715140	1.600134	3.091903
H	1.545161	3.401486	1.839373
H	-0.604578	-1.094202	0.522741
H	0.990895	-3.404111	0.957509

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	1.013010
N1	C10	1.454666
N1	C2	1.457360
C2	C3	1.503537
C2	H24	1.093477
C2	H23	1.098144
C3	C4	1.423237
C3	C8	1.371901
C4	C5	1.418253
C4	C9	1.413769
C5	C13	1.421135
C5	C11	1.410957
C6	C14	1.533190
C6	C16	1.540218
C6	C20	1.453693
C6	C15	1.536966
C7	H25	1.081605
C7	H26	1.088676
C7	C17	1.374511
C8	H27	1.083246
C8	C12	1.407845
C9	H28	1.081395
C9	C18	1.382584
C10	H30	1.090782
C10	H31	1.096052
C10	H29	1.088816
C11	C12	1.365956
C11	H32	1.082747
C12	H33	1.081594
C13	C19	1.365262
C13	H34	1.083243
C14	H37	1.089595
C14	H35	1.089420
C14	H36	1.090175
C15	H38	1.089445
C15	H40	1.090344
C15	H39	1.089434
C16	H43	1.089813
C16	H42	1.089889
C16	H41	1.090392
C17	C21	1.385625
C17	H44	1.081217
C18	C19	1.405638
C18	H45	1.082464
C19	H46	1.081141
C20	C22	1.214001
C21	H47	1.087672
C21	C22	1.381899

Total SCF energy

	Value	Units
Total Energy	-870.35482330	Eh
Nuclear Repulsion	1761.48702868	Eh
Electronic Energy	-2631.84185198	Eh
One Electron Energy	-4654.95726712	Eh
Two Electron Energy	2023.11541514	Eh
Potential Energy	-1736.59245319	Eh
Kinetic Energy	866.23762990	Eh
Virial Ratio	2.00475296

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.18091	11.40498	-0.77592
y	-3.89795	3.77691	-0.12103
z	-1.93563	2.75640	0.82077
μ [Debye]			2.88734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.3548233	Eh
Dispersion correction	-0.02637204	Eh
Final Single Point Energy	-870.38119533	Eh
Nuclear Repulsion	1761.48702868	Eh

Report data

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