terbinafine_CONF44_octanol

Title:	terbinafine_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466928
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_CONF44_octanol
N	1.694359	-0.764919	-0.584556
C	3.030821	-0.331608	-0.040652
C	2.913890	0.794937	0.938924
C	2.576583	2.112343	0.509191
C	2.399372	3.123744	1.492134
C	-5.190668	-2.750144	-1.310723
C	0.789091	-1.316459	0.477661
C	3.113092	0.543536	2.272874
C	2.406570	2.466468	-0.851853
C	1.874556	-1.718787	-1.705175
C	2.605282	2.815230	2.856969
C	2.970249	1.556668	3.239282
C	2.022672	4.425664	1.090414
C	-5.902162	-3.881250	-0.560675
C	-5.229736	-3.020288	-2.819669
C	-5.871319	-1.411072	-1.005452
C	-0.614976	-1.398617	-0.004979
C	2.045405	3.737254	-1.209845
C	1.838948	4.726596	-0.230319
C	-3.795382	-2.688486	-0.870194
C	-1.290165	-2.546621	-0.096504
C	-2.646956	-2.617349	-0.506396
H	3.642343	-0.068903	-0.903751
H	3.473068	-1.212146	0.423594
H	1.191042	-2.285192	0.774150
H	0.850212	-0.639107	1.329488
H	3.378118	-0.456848	2.593458
H	2.586189	1.744435	-1.639175
H	2.406341	-2.593958	-1.340473
H	2.447841	-1.235442	-2.491388
H	0.902795	-2.010693	-2.092671
H	2.470723	3.596238	3.595509
H	3.134893	1.325254	4.283150
H	1.883818	5.185428	1.850079
H	-6.945557	-3.938198	-0.876039
H	-5.885794	-3.715561	0.517338
H	-5.436455	-4.846850	-0.761719
H	-6.265861	-3.066956	-3.159945
H	-4.727295	-2.230388	-3.379534
H	-4.751746	-3.968706	-3.067665
H	-5.853917	-1.189290	0.062399
H	-5.384431	-0.587762	-1.529742
H	-6.914399	-1.442996	-1.325329
H	-1.100835	-0.459955	-0.252961
H	1.921313	3.984834	-2.256022
H	1.547148	5.725107	-0.527697
H	-0.803216	-3.482859	0.162502
H	1.232995	0.065050	-0.969097

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	1.506559
N1	C10	1.482607
N1	H48	1.024489
N1	C7	1.500670
C2	C3	1.497446
C2	H24	1.089245
C2	H23	1.089914
C3	C8	1.371972
C3	C4	1.426185
C4	C5	1.421447
C4	C9	1.416598
C5	C11	1.414339
C5	C13	1.413604
C6	C20	1.464476
C6	C15	1.533435
C6	C14	1.532383
C6	C16	1.532837
C7	H25	1.089915
C7	C17	1.486975
C7	H26	1.090023
C8	C12	1.407404
C8	H27	1.083412
C9	C18	1.368757
C9	H28	1.083268
C10	H29	1.087073
C10	H30	1.086466
C10	H31	1.086132
C11	C12	1.365043
C11	H32	1.083292
C12	H33	1.081814
C13	H34	1.083334
C13	C19	1.366986
C14	H37	1.090727
C14	H36	1.090795
C14	H35	1.091499
C15	H38	1.091568
C15	H40	1.090630
C15	H39	1.090797
C16	H42	1.090770
C16	H43	1.091493
C16	H41	1.090778
C17	H44	1.085652
C17	C21	1.334979
C18	C19	1.407442
C18	H45	1.082211
C19	H46	1.081945
C20	C22	1.206769
C21	C22	1.419118
C21	H47	1.086621

Solvation input


CPCM Dielectric	-0.09704848Eh
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	-870.50821519	Eh
Nuclear Repulsion	1625.19892306	Eh
Electronic Energy	-2495.70713825	Eh
One Electron Energy	-4381.72724634	Eh
Two Electron Energy	1886.02010810	Eh
Potential Energy	-1736.71866899	Eh
Kinetic Energy	866.21045380	Eh
Virial Ratio	2.00496157

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.95219	22.67679	2.72461
y	-16.94480	15.73697	-1.20783
z	-10.36768	9.43958	-0.92810
μ [Debye]			7.93419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50821519	Eh
Dispersion correction	-0.0204216	Eh
Final Single Point Energy	-870.52863679	Eh
CPCM Dielectric	-0.09704848	Eh
Nuclear Repulsion	1625.19892306	Eh

Report data

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