terbinafine_CONF20_water

Title:	terbinafine_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433397
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_CONF20_water
N	-3.376920	-1.567590	0.175911
C	-3.275080	-0.113422	0.093433
C	-2.053318	0.455727	0.777252
C	-1.134282	1.331118	0.125811
C	-0.011064	1.819136	0.853411
C	3.785166	-0.826247	-0.273059
C	-2.454881	-2.219284	-0.747045
C	-1.838382	0.132879	2.095255
C	-1.256089	1.721206	-1.232051
C	-4.732746	-1.975751	-0.142936
C	0.171814	1.443490	2.202888
C	-0.730538	0.618209	2.811856
C	0.925117	2.665937	0.213937
C	4.652671	-0.781018	-1.534764
C	4.271895	-1.945636	0.654068
C	3.864718	0.519118	0.457046
C	-1.020422	-2.004777	-0.402045
C	-0.331543	2.538546	-1.825017
C	0.773939	3.019915	-1.097148
C	2.393539	-1.088428	-0.649642
C	-0.119531	-1.542566	-1.273267
C	1.242801	-1.313203	-0.940123
H	-4.153939	0.303037	0.591817
H	-3.347476	0.218506	-0.949597
H	-2.660160	-3.293858	-0.705054
H	-2.633987	-1.907282	-1.788782
H	-2.534758	-0.523115	2.600762
H	-2.089024	1.371203	-1.825382
H	-5.046396	-1.695687	-1.158613
H	-5.436147	-1.524501	0.557020
H	-4.827570	-3.058003	-0.054582
H	1.032935	1.820447	2.741495
H	-0.598327	0.330680	3.846610
H	1.772019	3.026173	0.785616
H	5.692552	-0.588385	-1.265077
H	4.328009	0.010761	-2.210925
H	4.614120	-1.726756	-2.076461
H	4.223534	-2.918189	0.163001
H	5.308700	-1.764821	0.943152
H	3.672182	-1.995074	1.563665
H	4.892635	0.711471	0.770142
H	3.550644	1.338521	-0.190067
H	3.234237	0.527512	1.347572
H	-0.710157	-2.262014	0.605428
H	-0.451168	2.817489	-2.863901
H	1.497584	3.665662	-1.577164
H	-0.430257	-1.277665	-2.279906

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	1.451387
N1	C7	1.458324
N1	C2	1.460061
C2	H24	1.096964
C2	C3	1.511371
C2	H23	1.092803
C3	C4	1.426644
C3	C8	1.373885
C4	C9	1.418025
C4	C5	1.424494
C5	C11	1.412672
C5	C13	1.415074
C6	C20	1.465326
C6	C15	1.532808
C6	C14	1.531832
C6	C16	1.532772
C7	C17	1.490876
C7	H26	1.102107
C7	H25	1.094811
C8	H27	1.082037
C8	C12	1.405838
C9	C18	1.369101
C9	H28	1.080891
C10	H30	1.090109
C10	H31	1.089985
C10	H29	1.099278
C11	H32	1.083385
C11	C12	1.366078
C12	H33	1.082067
C13	C19	1.366418
C13	H34	1.083434
C14	H36	1.090648
C14	H37	1.090570
C14	H35	1.091417
C15	H38	1.090571
C15	H39	1.091434
C15	H40	1.090627
C16	H41	1.091624
C16	H42	1.090330
C16	H43	1.091152
C17	H44	1.085098
C17	C21	1.335766
C18	C19	1.408403
C18	H45	1.082312
C19	H46	1.082158
C20	C22	1.207933
C21	C22	1.421105
C21	H47	1.086299

Solvation input


CPCM Dielectric	-0.02437331Eh
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	-870.02799427	Eh
Nuclear Repulsion	1767.48462069	Eh
Electronic Energy	-2637.51261496	Eh
One Electron Energy	-4688.46408336	Eh
Two Electron Energy	2050.95146840	Eh
Potential Energy	-1735.91100346	Eh
Kinetic Energy	865.88300919	Eh
Virial Ratio	2.00478700
Dispersion correction	-0.025309552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.39616	-8.64912	-0.25297
y	-7.80857	7.85807	0.04950
z	-2.44161	2.16501	-0.27660
μ [Debye]			0.96102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02799427	Eh
Final Single Point Energy	-870.05330382
CPCM Dielectric	-0.02437331	Eh
Nuclear Repulsion	1767.48462069	Eh
Dispersion correction	-0.025309552	Eh

Report data

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