naftifine_CONF194_water

Title:	naftifine_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435968
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_CONF194_water
N	-1.476186	-1.106662	-0.073419
C	-1.047539	-0.377034	-1.261555
C	-1.970427	0.766191	-1.606545
C	-1.660609	2.128382	-1.318030
C	-2.588917	3.142743	-1.689531
C	-0.785234	-2.386080	0.053152
C	-3.160261	0.474775	-2.228660
C	-1.356841	-0.311275	1.132170
C	-0.464022	2.533268	-0.672270
C	-3.798203	2.787611	-2.327334
C	-4.078253	1.476521	-2.590940
C	-2.290636	4.499218	-1.415486
C	0.691072	-2.318201	0.314618
C	-0.204504	3.852543	-0.419826
C	-1.124738	4.850832	-0.796628
C	1.245458	-2.766854	1.442229
C	2.667667	-2.764977	1.798660
C	3.039282	-3.222626	3.065056
C	3.676694	-2.328936	0.933291
C	4.368545	-3.240243	3.461911
C	5.003842	-2.346262	1.328490
C	5.357854	-2.801280	2.594033
H	-1.062205	-1.080511	-2.096823
H	-0.010845	-0.027003	-1.186962
H	-0.961449	-2.947017	-0.869696
H	-1.263757	-2.950518	0.857683
H	-3.395338	-0.556853	-2.462141
H	-2.030981	0.544654	1.090458
H	-0.345270	0.069472	1.323496
H	-1.651737	-0.908986	1.995517
H	0.263827	1.793449	-0.370403
H	-4.494551	3.569221	-2.605976
H	-5.001792	1.201893	-3.083892
H	-3.007019	5.256998	-1.708888
H	1.309268	-1.882489	-0.464885
H	0.716189	4.132856	0.074783
H	-0.906007	5.890768	-0.592759
H	0.587965	-3.189460	2.198200
H	2.272323	-3.568145	3.748290
H	3.429645	-1.975312	-0.059802
H	4.629844	-3.598821	4.449089
H	5.769651	-2.005453	0.643763
H	6.396406	-2.814439	2.897634

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	C6	1.459570
N1	C8	1.449251
N1	C2	1.458685
C2	C3	1.509206
C2	H23	1.092139
C2	H24	1.096732
C3	C4	1.426462
C3	C7	1.373920
C4	C5	1.424323
C4	C9	1.418717
C5	C12	1.415661
C5	C10	1.412545
C6	C13	1.500817
C6	H26	1.093089
C6	H25	1.094235
C7	H27	1.083527
C7	C11	1.406219
C8	H28	1.090330
C8	H30	1.090683
C8	H29	1.097657
C9	C14	1.368051
C9	H31	1.080842
C10	C11	1.366336
C10	H32	1.083262
C11	H33	1.082288
C12	C15	1.365993
C12	H34	1.083291
C13	H35	1.086111
C13	C16	1.334219
C14	H36	1.082076
C14	C15	1.409039
C15	H37	1.082069
C16	C17	1.466194
C16	H38	1.087375
C17	C19	1.398975
C17	C18	1.396889
C18	C20	1.387352
C18	H39	1.083706
C19	H40	1.082736
C19	C21	1.384848
C20	H41	1.082301
C20	C22	1.387311
C21	C22	1.390671
C21	H42	1.082342
C22	H43	1.082098

Solvation input


CPCM Dielectric	-0.02346313Eh
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	-867.67110787	Eh
Nuclear Repulsion	1581.81603016	Eh
Electronic Energy	-2449.48713803	Eh
One Electron Energy	-4313.73818272	Eh
Two Electron Energy	1864.25104469	Eh
Potential Energy	-1731.29841111	Eh
Kinetic Energy	863.62730324	Eh
Virial Ratio	2.00468235
Dispersion correction	-0.018315934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23889	-0.80452	0.43437
y	-4.68573	4.67895	-0.00678
z	3.51962	-3.52258	-0.00296
μ [Debye]			1.10424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67110787	Eh
Final Single Point Energy	-867.6894238
CPCM Dielectric	-0.02346313	Eh
Nuclear Repulsion	1581.81603016	Eh
Dispersion correction	-0.018315934	Eh

Report data

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