terbinafine_CONF8_octanol

Title:	terbinafine_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466941
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_CONF8_octanol
N	2.332626	-1.246339	-0.313428
C	1.858681	-0.736328	1.021550
C	2.281205	0.677047	1.280119
C	1.584890	1.773063	0.688867
C	2.046129	3.092203	0.949215
C	-4.779298	-1.902437	-1.068515
C	1.608256	-2.504981	-0.708064
C	3.352888	0.915333	2.103381
C	0.448706	1.615356	-0.142363
C	3.801623	-1.443201	-0.344554
C	3.163470	3.287761	1.794091
C	3.798630	2.223662	2.367368
C	1.375325	4.192151	0.365998
C	-4.918813	-0.467294	-1.588299
C	-5.550792	-2.057729	0.246687
C	-5.320261	-2.888868	-2.110018
C	0.186642	-2.223115	-1.045802
C	-0.180095	2.699906	-0.691752
C	0.287177	4.003411	-0.439687
C	-3.364193	-2.190440	-0.823716
C	-0.836209	-2.689212	-0.324141
C	-2.197189	-2.418956	-0.617210
H	2.270754	-1.414864	1.767726
H	0.775541	-0.844640	1.040317
H	2.138902	-2.904251	-1.572751
H	1.710499	-3.207779	0.118620
H	3.868493	0.079990	2.561977
H	0.047669	0.630807	-0.347679
H	4.095310	-1.745252	-1.345982
H	4.070624	-2.215511	0.371516
H	4.297781	-0.511548	-0.090449
H	3.503728	4.298221	1.985810
H	4.646394	2.376966	3.021941
H	1.737553	5.191838	0.572965
H	-5.970819	-0.239148	-1.768338
H	-4.379448	-0.327868	-2.525963
H	-4.537501	0.256612	-0.866981
H	-6.608280	-1.840358	0.086404
H	-5.471218	-3.073042	0.636696
H	-5.178891	-1.371959	1.009038
H	-4.789594	-2.797805	-3.058485
H	-5.229284	-3.920139	-1.767391
H	-6.376871	-2.687664	-2.295278
H	0.002795	-1.618393	-1.927966
H	-1.046982	2.553629	-1.322895
H	-0.220199	4.851574	-0.880552
H	-0.639948	-3.295867	0.556032
H	2.111384	-0.539783	-1.022176

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	1.505623
N1	C10	1.482456
N1	H48	1.024936
N1	C7	1.504868
C2	H23	1.089492
C2	H24	1.088704
C2	C3	1.497669
C3	C4	1.426774
C3	C8	1.372241
C4	C9	1.416591
C4	C5	1.421497
C5	C11	1.414394
C5	C13	1.414216
C6	C20	1.464717
C6	C16	1.533107
C6	C15	1.532669
C6	C14	1.532735
C7	H25	1.090268
C7	H26	1.089856
C7	C17	1.488120
C8	C12	1.407160
C8	H27	1.083493
C9	C18	1.368747
C9	H28	1.082738
C10	H31	1.085688
C10	H29	1.086437
C10	H30	1.087005
C11	C12	1.365424
C11	H32	1.083310
C12	H33	1.081976
C13	H34	1.083244
C13	C19	1.367047
C14	H36	1.090673
C14	H35	1.091413
C14	H37	1.090751
C15	H38	1.091431
C15	H39	1.090550
C15	H40	1.090766
C16	H41	1.090637
C16	H43	1.091434
C16	H42	1.090500
C17	C21	1.335764
C17	H44	1.085220
C18	C19	1.407482
C18	H45	1.082235
C19	H46	1.082207
C20	C22	1.206964
C21	C22	1.418166
C21	H47	1.086855

Solvation input


CPCM Dielectric	-0.09723162Eh
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	-870.50836379	Eh
Nuclear Repulsion	1663.11475543	Eh
Electronic Energy	-2533.62311923	Eh
One Electron Energy	-4457.57807639	Eh
Two Electron Energy	1923.95495716	Eh
Potential Energy	-1736.70972827	Eh
Kinetic Energy	866.20136447	Eh
Virial Ratio	2.00497228

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.31478	18.10010	3.78532
y	-13.74105	11.72189	-2.01915
z	-6.58359	6.12646	-0.45713
μ [Debye]			10.96649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50836379	Eh
Dispersion correction	-0.02130322	Eh
Final Single Point Energy	-870.52966701	Eh
CPCM Dielectric	-0.09723162	Eh
Nuclear Repulsion	1663.11475543	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License