terbinafine_CONF6_water

Title:	terbinafine_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465933
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_CONF6_water
N	3.262373	-1.093844	-0.764781
C	3.468112	-0.081606	0.333539
C	2.190942	0.466055	0.886514
C	1.376332	1.363251	0.136592
C	0.105991	1.726516	0.660292
C	-4.001969	-0.826534	-0.248050
C	2.271966	-2.170523	-0.430948
C	1.779635	0.044578	2.124100
C	1.762849	1.904630	-1.113652
C	4.570524	-1.677668	-1.152076
C	-0.291567	1.241533	1.927462
C	0.538227	0.438010	2.656497
C	-0.742904	2.569775	-0.092627
C	-4.796667	-1.871625	-1.038106
C	-4.007736	0.507976	-1.002404
C	-4.624631	-0.640498	1.139829
C	0.862383	-1.731770	-0.631790
C	0.923826	2.729291	-1.814300
C	-0.348320	3.056387	-1.307980
C	-2.617299	-1.277871	-0.089651
C	-0.111504	-1.993453	0.241222
C	-1.465576	-1.617172	0.036526
H	4.115470	0.687989	-0.086329
H	4.026120	-0.598160	1.112898
H	2.492822	-2.995738	-1.110454
H	2.471351	-2.506731	0.586067
H	2.406933	-0.632003	2.691357
H	2.741392	1.693741	-1.526757
H	5.263731	-0.873385	-1.380901
H	4.432160	-2.302286	-2.029416
H	4.949639	-2.273446	-0.326205
H	-1.264065	1.523613	2.312761
H	0.238530	0.081119	3.632641
H	-1.713564	2.827106	0.313888
H	-5.828057	-1.535791	-1.159284
H	-4.813652	-2.832162	-0.522220
H	-4.374103	-2.026046	-2.031484
H	-5.033631	0.858633	-1.128202
H	-3.453704	1.273476	-0.457537
H	-3.561671	0.407518	-1.992552
H	-4.631281	-1.575796	1.700524
H	-4.077474	0.101561	1.722786
H	-5.656458	-0.298751	1.041237
H	0.636189	-1.234048	-1.570104
H	1.243050	3.137752	-2.763967
H	-1.005052	3.700288	-1.877785
H	0.123814	-2.489828	1.178058
H	2.908154	-0.602606	-1.590343

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	H48	1.023884
N1	C7	1.500529
N1	C10	1.483950
N1	C2	1.507734
C2	C3	1.495619
C2	H24	1.088853
C2	H23	1.089788
C3	C4	1.425108
C3	C8	1.370560
C4	C9	1.416191
C4	C5	1.421263
C5	C13	1.413717
C5	C11	1.413853
C6	C20	1.464960
C6	C14	1.532302
C6	C16	1.532490
C6	C15	1.532971
C7	C17	1.489888
C7	H26	1.089546
C7	H25	1.091552
C8	C12	1.406886
C8	H27	1.083072
C9	H28	1.082902
C9	C18	1.369282
C10	H30	1.085826
C10	H29	1.086171
C10	H31	1.086620
C11	H32	1.083410
C11	C12	1.365906
C12	H33	1.081687
C13	H34	1.083353
C13	C19	1.367322
C14	H37	1.090507
C14	H35	1.091437
C14	H36	1.090439
C15	H39	1.090790
C15	H40	1.090623
C15	H38	1.091442
C16	H42	1.090812
C16	H43	1.091411
C16	H41	1.090507
C17	H44	1.085967
C17	C21	1.333823
C18	H45	1.081948
C18	C19	1.407731
C19	H46	1.081935
C20	C22	1.207274
C21	C22	1.420211
C21	H47	1.086013

Solvation input


CPCM Dielectric	-0.11642313Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.49624453	Eh
Nuclear Repulsion	1785.40214234	Eh
Electronic Energy	-2655.89838687	Eh
One Electron Energy	-4702.73570038	Eh
Two Electron Energy	2046.83731351	Eh
Potential Energy	-1736.72057124	Eh
Kinetic Energy	866.22432671	Eh
Virial Ratio	2.00493165

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.91940	12.56890	5.64949
y	-8.13750	6.26684	-1.87066
z	-4.82760	3.56359	-1.26401
μ [Debye]			15.46405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49624453	Eh
Dispersion correction	-0.02621829	Eh
Final Single Point Energy	-870.52246282	Eh
CPCM Dielectric	-0.11642313	Eh
Nuclear Repulsion	1785.40214234	Eh

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