terbinafine_CONF117_octanol

Title:	terbinafine_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465850
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_CONF117_octanol
N	0.874852	-0.470511	0.155408
C	2.363342	-0.272508	0.247476
C	2.725302	0.950577	1.038623
C	3.059865	2.193579	0.425015
C	3.358002	3.304753	1.261974
C	-5.635765	-3.379280	-0.950961
C	0.558234	-1.815263	-0.438713
C	2.724927	0.846761	2.408232
C	3.111567	2.385750	-0.977237
C	0.189285	0.624365	-0.571517
C	3.329852	3.152202	2.666549
C	3.024744	1.946425	3.230369
C	3.679416	4.552468	0.678199
C	-5.756142	-4.871445	-0.620303
C	-6.371519	-3.077616	-2.260566
C	-6.233261	-2.544670	0.187853
C	-0.882342	-2.154908	-0.286903
C	3.428741	3.604329	-1.512110
C	3.712070	4.703386	-0.679110
C	-4.219236	-3.033915	-1.098342
C	-1.688196	-2.372426	-1.329525
C	-3.053710	-2.736743	-1.198625
H	2.742979	-0.268575	-0.771940
H	2.752962	-1.161549	0.741097
H	0.870635	-1.787578	-1.482280
H	1.179131	-2.537705	0.092468
H	2.491237	-0.105915	2.870209
H	2.904689	1.564113	-1.648999
H	0.546447	0.643906	-1.597738
H	0.394894	1.571077	-0.082377
H	-0.881781	0.445798	-0.558170
H	3.560976	4.007072	3.290070
H	3.013748	1.828857	4.305523
H	3.901532	5.389209	1.329094
H	-6.808034	-5.140454	-0.508425
H	-5.245500	-5.116554	0.311641
H	-5.333630	-5.491358	-1.411854
H	-6.300885	-2.021623	-2.523886
H	-5.967299	-3.661007	-3.088599
H	-7.428777	-3.328306	-2.158168
H	-6.158823	-1.476656	-0.020151
H	-7.289280	-2.789665	0.313977
H	-5.726610	-2.742291	1.133233
H	-1.258810	-2.257682	0.725890
H	3.463431	3.724700	-2.586981
H	3.958905	5.661453	-1.117134
H	-1.301420	-2.271168	-2.339653
H	0.515149	-0.471482	1.115169

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	C7	1.503857
N1	C2	1.504422
N1	H48	1.024953
N1	C10	1.482287
C2	C3	1.500955
C2	H24	1.088972
C2	H23	1.087818
C3	C8	1.373538
C3	C4	1.426009
C4	C5	1.422706
C4	C9	1.416303
C5	C11	1.413115
C5	C13	1.414529
C6	C16	1.533125
C6	C14	1.533095
C6	C15	1.532123
C6	C20	1.465453
C7	H26	1.090683
C7	H25	1.089676
C7	C17	1.487839
C8	C12	1.405368
C8	H27	1.084263
C9	C18	1.368073
C9	H28	1.081272
C10	H31	1.085931
C10	H29	1.086773
C10	H30	1.085263
C11	C12	1.365607
C11	H32	1.083051
C12	H33	1.081619
C13	H34	1.083114
C13	C19	1.366064
C14	H36	1.090575
C14	H35	1.091494
C14	H37	1.090579
C15	H40	1.091387
C15	H39	1.090586
C15	H38	1.090618
C16	H41	1.090624
C16	H42	1.091378
C16	H43	1.090639
C17	H44	1.085376
C17	C21	1.335581
C18	H45	1.082146
C18	C19	1.407867
C19	H46	1.081982
C20	C22	1.206987
C21	H47	1.086374
C21	C22	1.419327

Solvation input


CPCM Dielectric	-0.09888079Eh
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	-870.50690675	Eh
Nuclear Repulsion	1596.41966060	Eh
Electronic Energy	-2466.92656735	Eh
One Electron Energy	-4324.29740157	Eh
Two Electron Energy	1857.37083422	Eh
Potential Energy	-1736.71778478	Eh
Kinetic Energy	866.21087803	Eh
Virial Ratio	2.00495956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-25.85097	27.17459	1.32362
y	-16.65969	15.95465	-0.70504
z	-5.24250	5.52533	0.28282
μ [Debye]			3.87909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50690675	Eh
Dispersion correction	-0.02022508	Eh
Final Single Point Energy	-870.52713182	Eh
CPCM Dielectric	-0.09888079	Eh
Nuclear Repulsion	1596.4196606	Eh

Report data

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