terbinafine_CONF96_water

Title:	terbinafine_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466967
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_CONF96_water
N	1.338446	-0.271912	-1.130996
C	1.785942	-0.311825	0.303965
C	1.806158	1.043326	0.941013
C	2.812091	1.998447	0.610952
C	2.745529	3.289759	1.201356
C	-4.946990	-3.710668	-0.239268
C	-0.040148	0.292171	-1.335670
C	0.829401	1.368809	1.847375
C	3.880447	1.723520	-0.277469
C	1.501712	-1.602645	-1.763906
C	1.715256	3.583119	2.125083
C	0.784357	2.639317	2.452187
C	3.715550	4.261010	0.862398
C	-6.076397	-2.871410	0.368947
C	-4.378688	-4.661686	0.820136
C	-5.480995	-4.515915	-1.428384
C	-1.108865	-0.567015	-0.757954
C	4.808183	2.683022	-0.582139
C	4.722276	3.969148	-0.015601
C	-3.880202	-2.818354	-0.697928
C	-1.941676	-1.259871	-1.539744
C	-2.991062	-2.086565	-1.060160
H	2.768349	-0.783374	0.299878
H	1.106785	-0.980808	0.829610
H	-0.041096	1.287574	-0.893232
H	-0.158632	0.400368	-2.412472
H	0.072432	0.635812	2.098580
H	3.992680	0.740273	-0.717838
H	0.931460	-2.342098	-1.209787
H	2.556150	-1.863355	-1.749566
H	1.149094	-1.552691	-2.790176
H	1.680956	4.568607	2.573372
H	0.004388	2.862393	3.167557
H	3.647441	5.243345	1.313786
H	-6.874234	-3.528007	0.720315
H	-6.502246	-2.186181	-0.364670
H	-5.723074	-2.285645	1.218069
H	-3.986799	-4.112277	1.676556
H	-5.164667	-5.329295	1.177002
H	-3.574599	-5.274849	0.411799
H	-5.894878	-3.863165	-2.197743
H	-4.696680	-5.122334	-1.882567
H	-6.274010	-5.186869	-1.093652
H	-1.210199	-0.600822	0.320976
H	5.617221	2.449763	-1.261602
H	5.458498	4.719382	-0.271895
H	-1.829071	-1.202973	-2.619167
H	1.963530	0.364526	-1.632363

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	1.503648
N1	C10	1.482593
N1	H48	1.023305
N1	C7	1.503530
C2	C3	1.497556
C2	H24	1.088621
C2	H23	1.089724
C3	C8	1.371673
C3	C4	1.425867
C4	C5	1.421441
C4	C9	1.416426
C5	C13	1.413917
C5	C11	1.414494
C6	C14	1.532919
C6	C20	1.464455
C6	C16	1.532182
C6	C15	1.532886
C7	H25	1.089302
C7	H26	1.088691
C7	C17	1.487989
C8	C12	1.407841
C8	H27	1.083232
C9	C18	1.369000
C9	H28	1.083188
C10	H30	1.086285
C10	H31	1.086308
C10	H29	1.085830
C11	C12	1.365406
C11	H32	1.083202
C12	H33	1.081605
C13	H34	1.083223
C13	C19	1.367320
C14	H37	1.090397
C14	H35	1.091386
C14	H36	1.090449
C15	H38	1.090359
C15	H40	1.090535
C15	H39	1.091246
C16	H41	1.090548
C16	H43	1.091374
C16	H42	1.090494
C17	H44	1.084205
C17	C21	1.335971
C18	H45	1.081953
C18	C19	1.408000
C19	H46	1.081924
C20	C22	1.207186
C21	H47	1.086771
C21	C22	1.419378

Solvation input


CPCM Dielectric	-0.11032888Eh
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	-870.49839661	Eh
Nuclear Repulsion	1631.04045709	Eh
Electronic Energy	-2501.53885370	Eh
One Electron Energy	-4393.26325293	Eh
Two Electron Energy	1891.72439922	Eh
Potential Energy	-1736.71465034	Eh
Kinetic Energy	866.21625373	Eh
Virial Ratio	2.00494350

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.73877	21.89111	2.15234
y	-21.72939	21.10884	-0.62054
z	-5.04096	3.19590	-1.84506
μ [Debye]			7.37641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.49839661	Eh
Dispersion correction	-0.02104126	Eh
Final Single Point Energy	-870.51943787	Eh
CPCM Dielectric	-0.11032888	Eh
Nuclear Repulsion	1631.04045709	Eh

Report data

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