terbinafine_CONF127_octanol

Title:	terbinafine_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465854
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_CONF127_octanol
N	2.851954	-1.721568	0.044658
C	2.384638	-0.942550	1.241290
C	2.446560	0.542949	1.020937
C	1.281680	1.365255	1.019211
C	1.435735	2.756719	0.758363
C	-4.328565	-1.580074	-1.074178
C	2.087034	-1.444916	-1.220377
C	3.680832	1.113968	0.825652
C	-0.025637	0.882699	1.278771
C	2.924644	-3.170024	0.362735
C	2.723005	3.291568	0.530620
C	3.826746	2.488277	0.572163
C	0.296086	3.595139	0.735146
C	-4.810965	-1.017751	0.268607
C	-4.595836	-3.087953	-1.133511
C	-5.055870	-0.874007	-2.223610
C	0.643552	-1.787981	-1.121384
C	-1.107145	1.719514	1.254728
C	-0.950633	3.090500	0.972877
C	-2.888197	-1.342202	-1.194164
C	-0.308559	-0.877442	-1.341307
C	-1.699084	-1.151417	-1.275230
H	3.047034	-1.235683	2.055711
H	1.392068	-1.310736	1.483743
H	2.231707	-0.392481	-1.459803
H	2.584355	-2.035170	-1.991987
H	4.572843	0.497692	0.866942
H	-0.191304	-0.160401	1.506423
H	3.619688	-3.311928	1.185750
H	3.279644	-3.707010	-0.512675
H	1.943541	-3.534848	0.652120
H	2.821916	4.352198	0.333152
H	4.814318	2.900958	0.414351
H	0.431992	4.649838	0.527803
H	-4.302434	-1.495963	1.106815
H	-5.882624	-1.192666	0.380563
H	-4.638190	0.057330	0.335506
H	-4.262280	-3.514594	-2.080327
H	-4.085565	-3.615105	-0.326209
H	-5.665931	-3.280266	-1.036716
H	-4.879064	0.202126	-2.205183
H	-4.732966	-1.254057	-3.193625
H	-6.131542	-1.039425	-2.139495
H	0.372311	-2.815713	-0.907097
H	-2.093873	1.322172	1.454914
H	-1.816589	3.739162	0.952942
H	-0.029188	0.145188	-1.577730
H	3.811110	-1.425658	-0.153935

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	1.502392
N1	C10	1.484750
N1	H48	1.023221
N1	C7	1.503979
C2	C3	1.503029
C2	H24	1.086066
C2	H23	1.089944
C3	C8	1.373909
C3	C4	1.425881
C4	C5	1.424060
C4	C9	1.417501
C5	C11	1.412443
C5	C13	1.415022
C6	C14	1.533619
C6	C15	1.532532
C6	C20	1.464800
C6	C16	1.532546
C7	H26	1.091380
C7	C17	1.486988
C7	H25	1.088979
C8	C12	1.405088
C8	H27	1.084981
C9	H28	1.080430
C9	C18	1.367661
C10	H29	1.086543
C10	H31	1.086003
C10	H30	1.086610
C11	C12	1.365740
C11	H32	1.083380
C12	H33	1.081900
C13	C19	1.365828
C13	H34	1.083444
C14	H35	1.090818
C14	H36	1.091596
C14	H37	1.090929
C15	H38	1.090753
C15	H39	1.090872
C15	H40	1.091539
C16	H41	1.090716
C16	H42	1.090703
C16	H43	1.091563
C17	H44	1.084308
C17	C21	1.335651
C18	C19	1.408382
C18	H45	1.082399
C19	H46	1.082146
C20	C22	1.207046
C21	H47	1.086147
C21	C22	1.418798

Solvation input


CPCM Dielectric	-0.09952579Eh
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	-870.50409687	Eh
Nuclear Repulsion	1720.96187154	Eh
Electronic Energy	-2591.46596841	Eh
One Electron Energy	-4573.69490314	Eh
Two Electron Energy	1982.22893473	Eh
Potential Energy	-1736.71098515	Eh
Kinetic Energy	866.20688828	Eh
Virial Ratio	2.00496095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.04979	17.59550	4.54570
y	-16.48332	13.55133	-2.93200
z	-4.00631	4.15476	0.14845
μ [Debye]			13.75441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50409687	Eh
Dispersion correction	-0.02364008	Eh
Final Single Point Energy	-870.52773695	Eh
CPCM Dielectric	-0.09952579	Eh
Nuclear Repulsion	1720.96187154	Eh

Report data

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