terbinafine_CONF123_octanol

Title:	terbinafine_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433503
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF123_octanol
N	-2.228379	-1.382974	0.335273
C	-2.402648	-0.307089	-0.629967
C	-2.560198	1.042522	0.017176
C	-1.465619	1.676823	0.676140
C	-1.662523	2.946314	1.284418
C	4.459403	-1.762582	-1.537404
C	-1.817570	-2.616148	-0.324227
C	-3.772405	1.682333	-0.026228
C	-0.173039	1.101403	0.733752
C	-3.426206	-1.595564	1.118568
C	-2.934791	3.561335	1.218273
C	-3.966392	2.943738	0.571549
C	-0.578635	3.580421	1.936471
C	4.678549	-2.477514	-2.874896
C	5.455587	-2.286293	-0.497106
C	4.647928	-0.251549	-1.719163
C	-0.446291	-2.504577	-0.930679
C	0.859403	1.743852	1.361354
C	0.655704	2.993856	1.978121
C	3.094477	-2.017683	-1.068841
C	0.652363	-2.397065	-0.177828
C	1.965573	-2.212477	-0.687354
H	-3.272851	-0.491815	-1.280955
H	-1.530292	-0.291784	-1.289906
H	-1.814296	-3.406903	0.430650
H	-2.537534	-2.929019	-1.096530
H	-4.605250	1.204906	-0.529367
H	0.007586	0.140342	0.273931
H	-3.256967	-2.390949	1.846227
H	-4.303630	-1.874642	0.513597
H	-3.684118	-0.695857	1.677807
H	-3.075302	4.529875	1.683436
H	-4.938848	3.416112	0.517312
H	-0.742007	4.546091	2.400553
H	4.548078	-3.555934	-2.775839
H	5.692448	-2.292857	-3.235366
H	3.981974	-2.121596	-3.635187
H	5.317942	-1.794367	0.466769
H	5.345763	-3.361074	-0.346099
H	6.478359	-2.096254	-0.828601
H	4.492704	0.284115	-0.781440
H	5.662105	-0.039745	-2.063782
H	3.951597	0.150615	-2.456252
H	-0.358514	-2.484058	-2.011506
H	1.840211	1.285658	1.386594
H	1.478710	3.488823	2.477550
H	0.560948	-2.424168	0.905260

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C10	1.446905
N1	C2	1.455880
N1	C7	1.457540
C2	H24	1.093965
C2	H23	1.102344
C2	C3	1.505014
C3	C4	1.426420
C3	C8	1.371382
C4	C5	1.421401
C4	C9	1.416047
C5	C13	1.414948
C5	C11	1.414670
C6	C16	1.533558
C6	C20	1.465487
C6	C14	1.532331
C6	C15	1.532604
C7	C17	1.503542
C7	H26	1.101221
C7	H25	1.093226
C8	C12	1.409294
C8	H27	1.083843
C9	H28	1.080601
C9	C18	1.368416
C10	H29	1.091223
C10	H31	1.090293
C10	H30	1.101702
C11	H32	1.083600
C11	C12	1.365239
C12	H33	1.082474
C13	H34	1.083781
C13	C19	1.367255
C14	H35	1.090791
C14	H36	1.091800
C14	H37	1.090842
C15	H38	1.090868
C15	H40	1.091818
C15	H39	1.090880
C16	H41	1.091034
C16	H42	1.091869
C16	H43	1.090831
C17	H44	1.084580
C17	C21	1.336183
C18	H45	1.082850
C18	C19	1.408689
C19	H46	1.082479
C20	C22	1.207436
C21	C22	1.420637
C21	H47	1.087277

Solvation input


CPCM Dielectric	-0.01854968Eh
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	-870.04206307	Eh
Nuclear Repulsion	1664.30117828	Eh
Electronic Energy	-2534.34324135	Eh
One Electron Energy	-4481.39237239	Eh
Two Electron Energy	1947.04913105	Eh
Potential Energy	-1735.89956518	Eh
Kinetic Energy	865.85750211	Eh
Virial Ratio	2.00483285
Dispersion correction	-0.021076335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.33967	-14.49772	-0.15806
y	-12.51477	12.34755	-0.16722
z	-7.42732	7.07814	-0.34917
μ [Debye]			1.06291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04206307	Eh
Final Single Point Energy	-870.06313941
CPCM Dielectric	-0.01854968	Eh
Nuclear Repulsion	1664.30117828	Eh
Dispersion correction	-0.021076335	Eh

Report data

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