terbinafine_CONF64_gas

Title:	terbinafine_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433527
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_CONF64_gas
N	-1.255016	-0.640737	0.368533
C	-2.677926	-0.377923	0.285208
C	-3.069144	0.974299	0.819816
C	-2.584900	2.174789	0.223236
C	-3.021583	3.425144	0.736369
C	5.394846	-3.032273	-1.038452
C	-0.881904	-1.848455	-0.339551
C	-3.933098	1.056534	1.879674
C	-1.692885	2.177197	-0.875532
C	-0.766931	-0.630099	1.729058
C	-3.913183	3.456002	1.832811
C	-4.360153	2.296041	2.393344
C	-2.562666	4.619904	0.137138
C	6.051753	-1.847097	-0.318657
C	5.641065	-2.920897	-2.548352
C	5.981524	-4.347598	-0.512950
C	0.587610	-1.894851	-0.600240
C	-1.272804	3.350483	-1.438610
C	-1.710956	4.587191	-0.929869
C	3.954517	-3.005946	-0.777997
C	1.377034	-2.923364	-0.285436
C	2.770142	-2.964208	-0.557983
H	-3.270265	-1.145712	0.812530
H	-2.969376	-0.442805	-0.768677
H	-1.206306	-2.767139	0.180451
H	-1.401947	-1.842739	-1.304296
H	-4.300255	0.143904	2.334052
H	-1.318923	1.237486	-1.253924
H	-1.231179	-1.407831	2.357356
H	-0.960632	0.335897	2.193128
H	0.310229	-0.792312	1.740854
H	-4.237430	4.415002	2.218489
H	-5.042728	2.320200	3.232481
H	-2.901394	5.567797	0.537735
H	5.882583	-1.897633	0.756940
H	5.651731	-0.898598	-0.677007
H	7.129377	-1.849138	-0.493616
H	6.712758	-2.932311	-2.756936
H	5.183134	-3.751781	-3.085005
H	5.228480	-1.994474	-2.947874
H	5.529580	-5.206689	-1.008860
H	7.057738	-4.379697	-0.693619
H	5.815392	-4.452316	0.559256
H	1.012058	-1.022115	-1.085329
H	-0.592395	3.329406	-2.279906
H	-1.368513	5.508393	-1.382430
H	0.952912	-3.789970	0.214188

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	1.449375
N1	C10	1.445465
N1	C7	1.448854
C2	H24	1.095366
C2	H23	1.103827
C2	C3	1.505776
C3	C4	1.425334
C3	C8	1.369846
C4	C9	1.415269
C4	C5	1.420347
C5	C11	1.413537
C5	C13	1.413200
C6	C15	1.533893
C6	C20	1.463925
C6	C16	1.533109
C6	C14	1.534364
C7	C17	1.493179
C7	H26	1.095997
C7	H25	1.104364
C8	H27	1.083585
C8	C12	1.408052
C9	C18	1.367525
C9	H28	1.079854
C10	H30	1.089050
C10	H31	1.089369
C10	H29	1.102339
C11	H32	1.083312
C11	C12	1.363631
C12	H33	1.081963
C13	H34	1.083382
C13	C19	1.365644
C14	H37	1.091736
C14	H35	1.089991
C14	H36	1.089992
C15	H40	1.090002
C15	H38	1.091862
C15	H39	1.089984
C16	H42	1.091745
C16	H43	1.090042
C16	H41	1.090054
C17	H44	1.084959
C17	C21	1.334215
C18	C19	1.407210
C18	H45	1.082211
C19	H46	1.081985
C20	C22	1.205360
C21	C22	1.420106
C21	H47	1.086513

Total SCF energy

	Value	Units
Total Energy	-870.02518359	Eh
Nuclear Repulsion	1592.74610441	Eh
Electronic Energy	-2462.77128800	Eh
One Electron Energy	-4337.23700475	Eh
Two Electron Energy	1874.46571675	Eh
Potential Energy	-1735.91923009	Eh
Kinetic Energy	865.89404650	Eh
Virial Ratio	2.00477095
Dispersion correction	-0.019439582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.07042	-23.98063	0.08979
y	-16.71142	16.55989	-0.15153
z	-2.46103	2.51902	0.05799
μ [Debye]			0.47134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02518359	Eh
Final Single Point Energy	-870.04462317
Nuclear Repulsion	1592.74610441	Eh
Dispersion correction	-0.019439582	Eh

Report data

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