terbinafine_CONF24_water

Title:	terbinafine_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433382
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_CONF24_water
N	-3.373533	-1.454501	-0.432387
C	-3.352797	-0.018264	-0.164353
C	-2.080034	0.668332	-0.596622
C	-1.195784	1.314302	0.317028
C	-0.001051	1.907566	-0.181384
C	3.808378	-0.898945	-0.318984
C	-2.426029	-2.184561	0.401027
C	-1.765752	0.664882	-1.933868
C	-1.422427	1.369699	1.715162
C	-4.714926	-1.955370	-0.189156
C	0.285823	1.856789	-1.563716
C	-0.585794	1.251773	-2.424190
C	0.901962	2.526427	0.715841
C	3.925247	-1.225394	-1.811688
C	4.826802	-1.723292	0.474856
C	4.063638	0.596448	-0.098595
C	-1.002569	-1.977134	0.004728
C	-0.528589	1.971088	2.559298
C	0.648354	2.559882	2.057906
C	2.452498	-1.223631	0.134058
C	-0.025283	-1.699668	0.871478
C	1.320823	-1.469518	0.477054
H	-3.579766	0.182109	0.890402
H	-4.177150	0.424597	-0.728441
H	-2.554743	-1.958822	1.472044
H	-2.653044	-3.249065	0.282911
H	-2.438903	0.189722	-2.636287
H	-2.313089	0.927698	2.138291
H	-5.429951	-1.435625	-0.827299
H	-5.045434	-1.830551	0.852387
H	-4.768786	-3.017259	-0.430232
H	1.201855	2.306942	-1.927268
H	-0.373945	1.217855	-3.484897
H	1.804434	2.973736	0.316971
H	4.926517	-0.979380	-2.169692
H	3.206399	-0.651998	-2.398323
H	3.750150	-2.284832	-2.001645
H	4.767424	-1.506769	1.542057
H	4.665883	-2.792861	0.335873
H	5.838375	-1.488288	0.138970
H	5.075020	0.852039	-0.420190
H	3.364434	1.205325	-0.673436
H	3.965475	0.866664	0.953428
H	-0.765816	-2.087510	-1.048247
H	-0.728661	1.995451	3.622536
H	1.345995	3.034172	2.735529
H	-0.257059	-1.577420	1.925577

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	C2	1.461181
N1	C10	1.452366
N1	C7	1.457851
C2	H23	1.097348
C2	C3	1.509369
C2	H24	1.092648
C3	C4	1.426160
C3	C8	1.373686
C4	C9	1.417468
C4	C5	1.423996
C5	C11	1.412698
C5	C13	1.415427
C6	C14	1.532447
C6	C20	1.465974
C6	C15	1.531965
C6	C16	1.532948
C7	H25	1.102090
C7	C17	1.492085
C7	H26	1.094831
C8	C12	1.406114
C8	H27	1.082729
C9	H28	1.080593
C9	C18	1.368642
C10	H29	1.090239
C10	H31	1.090242
C10	H30	1.099831
C11	H32	1.083477
C11	C12	1.366081
C12	H33	1.082187
C13	C19	1.366226
C13	H34	1.083346
C14	H36	1.090718
C14	H35	1.091435
C14	H37	1.090482
C15	H40	1.091479
C15	H39	1.090499
C15	H38	1.090562
C16	H43	1.090598
C16	H42	1.090899
C16	H41	1.091624
C17	H44	1.084892
C17	C21	1.335414
C18	H45	1.082173
C18	C19	1.408285
C19	H46	1.082048
C20	C22	1.207806
C21	H47	1.086181
C21	C22	1.421457

Solvation input


CPCM Dielectric	-0.02467092Eh
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	-870.02785634	Eh
Nuclear Repulsion	1770.55241117	Eh
Electronic Energy	-2640.58026751	Eh
One Electron Energy	-4694.52977995	Eh
Two Electron Energy	2053.94951244	Eh
Potential Energy	-1735.91232406	Eh
Kinetic Energy	865.88446772	Eh
Virial Ratio	2.00478515
Dispersion correction	-0.025579866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.32037	-8.62723	-0.30686
y	-8.04537	8.09689	0.05152
z	-1.26492	1.50074	0.23583
μ [Debye]			0.99238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02785634	Eh
Final Single Point Energy	-870.05343621
CPCM Dielectric	-0.02467092	Eh
Nuclear Repulsion	1770.55241117	Eh
Dispersion correction	-0.025579866	Eh

Report data

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