terbinafine_CONF23_octanol

Title:	terbinafine_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466916
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_CONF23_octanol
N	2.224848	-1.218539	-0.290905
C	1.709768	-0.630532	0.995095
C	2.225940	0.750314	1.256496
C	1.703670	1.881149	0.560996
C	2.247615	3.163757	0.842295
C	-4.915630	-2.084493	-0.934017
C	1.498627	-2.488584	-0.640236
C	3.207801	0.925055	2.198561
C	0.662017	1.793737	-0.394888
C	3.690659	-1.439202	-0.258492
C	3.262223	3.294081	1.818883
C	3.726423	2.200205	2.490521
C	1.758779	4.294652	0.149174
C	-5.142484	-1.585909	-2.364721
C	-5.388732	-1.024788	0.068569
C	-5.684196	-3.391290	-0.709827
C	0.070869	-2.229406	-0.969839
C	0.208728	2.907265	-1.048854
C	0.766312	4.171615	-0.782469
C	-3.485687	-2.326778	-0.722192
C	-0.935662	-2.731343	-0.249084
C	-2.307772	-2.512331	-0.534947
H	2.017433	-1.316867	1.782983
H	0.622236	-0.654383	0.943436
H	2.023117	-2.910887	-1.497745
H	1.613568	-3.166479	0.205368
H	3.592803	0.064549	2.732263
H	0.193412	0.842664	-0.615320
H	4.007888	-1.820303	-1.224364
H	3.923249	-2.160460	0.520029
H	4.196171	-0.500142	-0.058649
H	3.660829	4.278730	2.030788
H	4.495702	2.303878	3.243817
H	2.184834	5.265302	0.371166
H	-4.610095	-0.652505	-2.551366
H	-6.206030	-1.404577	-2.529221
H	-4.809285	-2.319119	-3.100093
H	-5.240011	-1.354966	1.097229
H	-4.855673	-0.082928	-0.066249
H	-6.453659	-0.831337	-0.072055
H	-5.362029	-4.167526	-1.404869
H	-5.545067	-3.765861	0.304899
H	-6.751816	-3.224321	-0.863497
H	-0.130226	-1.624213	-1.847980
H	-0.588904	2.814774	-1.774334
H	0.400836	5.042717	-1.309307
H	-0.715219	-3.341311	0.622729
H	2.041050	-0.552995	-1.046843

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	C10	1.482682
N1	H48	1.023803
N1	C7	1.504142
N1	C2	1.504944
C2	H23	1.089257
C2	C3	1.497164
C2	H24	1.089019
C3	C8	1.371886
C3	C4	1.426630
C4	C9	1.416473
C4	C5	1.421298
C5	C13	1.413613
C5	C11	1.414262
C6	C14	1.531980
C6	C20	1.465711
C6	C16	1.532538
C6	C15	1.533616
C7	H25	1.090299
C7	H26	1.089862
C7	C17	1.488054
C8	H27	1.083298
C8	C12	1.407202
C9	H28	1.082922
C9	C18	1.368608
C10	H31	1.085041
C10	H30	1.086465
C10	H29	1.085717
C11	H32	1.083201
C11	C12	1.364970
C12	H33	1.081662
C13	H34	1.083035
C13	C19	1.366780
C14	H35	1.090650
C14	H36	1.091362
C14	H37	1.090592
C15	H38	1.090540
C15	H40	1.091452
C15	H39	1.090609
C16	H42	1.090564
C16	H43	1.091469
C16	H41	1.090604
C17	H44	1.085278
C17	C21	1.335864
C18	H45	1.082170
C18	C19	1.407282
C19	H46	1.081642
C20	C22	1.207052
C21	C22	1.418580
C21	H47	1.086607

Solvation input


CPCM Dielectric	-0.09758163Eh
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	-870.50849978	Eh
Nuclear Repulsion	1651.82958047	Eh
Electronic Energy	-2522.33808026	Eh
One Electron Energy	-4435.02515622	Eh
Two Electron Energy	1912.68707596	Eh
Potential Energy	-1736.71934552	Eh
Kinetic Energy	866.21084574	Eh
Virial Ratio	2.00496144

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.38177	18.99502	3.61325
y	-14.54093	12.57377	-1.96716
z	-5.65030	5.26575	-0.38454
μ [Debye]			10.50263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50849978	Eh
Dispersion correction	-0.02096222	Eh
Final Single Point Energy	-870.529462	Eh
CPCM Dielectric	-0.09758163	Eh
Nuclear Repulsion	1651.82958047	Eh

Report data

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