naftifine_CONF144_octanol

Title:	naftifine_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436061
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H21N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
naftifine_CONF144_octanol
N	-2.073248	-1.159093	0.220498
C	-1.843295	-0.903298	-1.193481
C	-2.065765	0.537178	-1.570712
C	-1.172819	1.556918	-1.124332
C	-1.398660	2.901175	-1.527175
C	-1.481350	-2.422070	0.653980
C	-3.120434	0.880892	-2.376658
C	-3.484841	-1.118316	0.534352
C	-0.048591	1.283754	-0.307161
C	-2.505119	3.204984	-2.355285
C	-3.347482	2.214762	-2.771891
C	-0.505914	3.913484	-1.102482
C	0.016803	-2.387045	0.617174
C	0.802966	2.282552	0.080351
C	0.572541	3.614168	-0.317105
C	0.764819	-2.162816	1.698528
C	2.224577	-2.021743	1.723185
C	2.960510	-1.652954	0.592688
C	2.913050	-2.230364	2.920257
C	4.338049	-1.519491	0.656393
C	4.292434	-2.099452	2.983878
C	5.011516	-1.744569	1.850948
H	-2.479962	-1.541614	-1.827568
H	-0.813638	-1.171857	-1.439644
H	-1.850575	-3.271382	0.054968
H	-1.806942	-2.600175	1.681442
H	-3.796957	0.107275	-2.721098
H	-3.907185	-0.147760	0.271898
H	-3.633980	-1.257438	1.606126
H	-4.072841	-1.888604	0.010389
H	0.139947	0.273146	0.026981
H	-2.669076	4.232652	-2.657285
H	-4.191298	2.446285	-3.409123
H	-0.689539	4.934934	-1.414475
H	0.496661	-2.531146	-0.346494
H	1.657999	2.047833	0.701693
H	1.250688	4.396136	-0.000269
H	0.270339	-2.072005	2.662785
H	2.453440	-1.446136	-0.341893
H	2.359329	-2.503101	3.811231
H	4.888362	-1.225841	-0.228599
H	4.805784	-2.271130	3.921485
H	6.087136	-1.633728	1.899582

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	C8	1.446638
N1	C6	1.460603
N1	C2	1.455213
C2	H24	1.092206
C2	H23	1.102206
C2	C3	1.505579
C3	C4	1.427052
C3	C7	1.371136
C4	C5	1.421377
C4	C9	1.416431
C5	C12	1.414966
C5	C10	1.415033
C6	H26	1.092433
C6	H25	1.102939
C6	C13	1.499014
C7	C11	1.409599
C7	H27	1.083884
C8	H28	1.090521
C8	H29	1.091007
C8	H30	1.101646
C9	H31	1.080984
C9	C14	1.368544
C10	C11	1.365165
C10	H32	1.083599
C11	H33	1.082448
C12	C15	1.367286
C12	H34	1.083706
C13	C16	1.333841
C13	H35	1.086133
C14	H36	1.082700
C14	C15	1.408641
C15	H37	1.082470
C16	H38	1.087451
C16	C17	1.466766
C17	C18	1.398437
C17	C19	1.396603
C18	C20	1.385455
C18	H39	1.083206
C19	C21	1.387042
C19	H40	1.083894
C20	H41	1.082721
C20	C22	1.389669
C21	H42	1.082640
C21	C22	1.388003
C22	H43	1.082409

Solvation input


CPCM Dielectric	-0.01973987Eh
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	-867.68245247	Eh
Nuclear Repulsion	1636.46500890	Eh
Electronic Energy	-2504.14746137	Eh
One Electron Energy	-4423.29239221	Eh
Two Electron Energy	1919.14493084	Eh
Potential Energy	-1731.29575854	Eh
Kinetic Energy	863.61330607	Eh
Virial Ratio	2.00471177
Dispersion correction	-0.019572875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.20933	5.00806	-0.20127
y	-6.83639	6.42484	-0.41155
z	2.03089	-2.16960	-0.13871
μ [Debye]			1.21668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68245247	Eh
Final Single Point Energy	-867.70202534
CPCM Dielectric	-0.01973987	Eh
Nuclear Repulsion	1636.4650089	Eh
Dispersion correction	-0.019572875	Eh

Report data

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