terbinafine_CONF96_octanol

Title:	terbinafine_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466948
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_CONF96_octanol
N	1.342453	-0.270398	-1.153562
C	1.789271	-0.314345	0.283339
C	1.800909	1.037726	0.926625
C	2.808506	1.995981	0.610095
C	2.735615	3.283380	1.207895
C	-4.944064	-3.706126	-0.222301
C	-0.040540	0.288841	-1.354965
C	0.816524	1.356875	1.827253
C	3.885364	1.727890	-0.269732
C	1.512596	-1.597305	-1.793868
C	1.694495	3.571298	2.120986
C	0.762489	2.624765	2.435742
C	3.710836	4.255473	0.887618
C	-6.071639	-2.855689	0.374368
C	-4.381915	-4.648451	0.848255
C	-5.474027	-4.519435	-1.407903
C	-1.103664	-0.576715	-0.777803
C	4.816831	2.688623	-0.557680
C	4.726719	3.969586	0.018705
C	-3.875151	-2.819852	-0.687907
C	-1.946510	-1.264105	-1.553884
C	-2.986507	-2.093366	-1.061217
H	2.774220	-0.780729	0.278364
H	1.113234	-0.990460	0.804180
H	-0.043662	1.282634	-0.908183
H	-0.161856	0.401965	-2.431470
H	0.060897	0.620898	2.074334
H	4.003466	0.747874	-0.715694
H	0.934743	-2.340980	-1.253202
H	2.566223	-1.861132	-1.769489
H	1.173424	-1.541647	-2.824639
H	1.652399	4.554808	2.573100
H	-0.025622	2.844119	3.143536
H	3.641511	5.233725	1.347769
H	-6.876154	-3.502852	0.728606
H	-6.490474	-2.172880	-0.365866
H	-5.718833	-2.264243	1.220128
H	-3.995540	-4.093659	1.704129
H	-5.169408	-5.313987	1.206285
H	-3.574811	-5.265938	0.451898
H	-5.883205	-3.871849	-2.184456
H	-4.688424	-5.129682	-1.855367
H	-6.269544	-5.188339	-1.074457
H	-1.198075	-0.619786	0.301314
H	5.632770	2.459813	-1.230801
H	5.468417	4.720027	-0.220637
H	-1.849652	-1.203210	-2.634699
H	1.964595	0.371662	-1.650579

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	C2	1.505411
N1	C10	1.483112
N1	H48	1.022902
N1	C7	1.505318
C2	C3	1.497347
C2	H24	1.088776
C2	H23	1.089800
C3	C8	1.371860
C3	C4	1.426077
C4	C5	1.421293
C4	C9	1.416189
C5	C13	1.413718
C5	C11	1.414413
C6	C14	1.533194
C6	C20	1.464529
C6	C16	1.532313
C6	C15	1.532996
C7	H25	1.089609
C7	H26	1.089210
C7	C17	1.487460
C8	C12	1.407382
C8	H27	1.083367
C9	C18	1.368778
C9	H28	1.083172
C10	H30	1.086429
C10	H31	1.086565
C10	H29	1.085950
C11	C12	1.365149
C11	H32	1.083269
C12	H33	1.081761
C13	H34	1.083292
C13	C19	1.367026
C14	H37	1.090683
C14	H35	1.091581
C14	H36	1.090687
C15	H38	1.090688
C15	H40	1.090782
C15	H39	1.091453
C16	H41	1.090793
C16	H43	1.091543
C16	H42	1.090778
C17	H44	1.084095
C17	C21	1.336112
C18	H45	1.082221
C18	C19	1.407553
C19	H46	1.081925
C20	C22	1.206992
C21	H47	1.086854
C21	C22	1.418446

Solvation input


CPCM Dielectric	-0.09740633Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.50693476	Eh
Nuclear Repulsion	1630.95388292	Eh
Electronic Energy	-2501.46081768	Eh
One Electron Energy	-4393.20725471	Eh
Two Electron Energy	1891.74643703	Eh
Potential Energy	-1736.71817096	Eh
Kinetic Energy	866.21123620	Eh
Virial Ratio	2.00495918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.69898	21.79099	2.09201
y	-21.65723	21.11160	-0.54564
z	-5.03034	3.22882	-1.80151
μ [Debye]			7.15310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50693476	Eh
Dispersion correction	-0.02103771	Eh
Final Single Point Energy	-870.52797247	Eh
CPCM Dielectric	-0.09740633	Eh
Nuclear Repulsion	1630.95388292	Eh

Report data

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