naftifine_CONF61_water

Title:	naftifine_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435942
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_CONF61_water
N	-1.492077	-0.632963	0.494113
C	-2.649186	-0.296164	-0.328489
C	-2.360330	0.757275	-1.362949
C	-2.101693	2.110207	-0.992562
C	-1.782230	3.056692	-2.003985
C	-0.439550	-1.253400	-0.298051
C	-2.331796	0.414381	-2.690866
C	-1.904585	-1.507693	1.574493
C	-2.162144	2.561037	0.348822
C	-1.754565	2.649866	-3.358385
C	-2.035326	1.356902	-3.695200
C	-1.501997	4.395378	-1.641791
C	0.835143	-1.379373	0.468738
C	-1.901605	3.866415	0.667324
C	-1.554745	4.793559	-0.335190
C	1.516600	-2.517986	0.602809
C	2.784768	-2.703232	1.315272
C	3.488788	-1.652634	1.913963
C	3.316903	-3.990890	1.415043
C	4.672649	-1.887699	2.592340
C	4.503824	-4.227379	2.094148
C	5.187098	-3.176203	2.687536
H	-3.441626	0.050504	0.340161
H	-3.050880	-1.186655	-0.837559
H	-0.247639	-0.616918	-1.166761
H	-0.745260	-2.236442	-0.693739
H	-2.535172	-0.611019	-2.975915
H	-1.064748	-1.726021	2.233910
H	-2.311592	-2.468224	1.223709
H	-2.673066	-1.020782	2.175977
H	-2.424037	1.868996	1.136603
H	-1.511620	3.380212	-4.120635
H	-2.021692	1.045338	-4.731286
H	-1.247488	5.102756	-2.421912
H	1.207159	-0.458987	0.909561
H	-1.956893	4.189863	1.698567
H	-1.338359	5.819435	-0.067653
H	1.105536	-3.419396	0.155368
H	3.113879	-0.638966	1.852547
H	2.789039	-4.818632	0.956263
H	5.199334	-1.059772	3.049093
H	4.894194	-5.234725	2.158927
H	6.113038	-3.355496	3.217986

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	1.456118
N1	C2	1.459112
N1	C8	1.450013
C2	H23	1.093267
C2	C3	1.504420
C2	H24	1.101583
C3	C7	1.371770
C3	C4	1.426361
C4	C5	1.421572
C4	C9	1.416409
C5	C10	1.414451
C5	C12	1.414848
C6	H25	1.093890
C6	C13	1.492875
C6	H26	1.102905
C7	C11	1.408874
C7	H27	1.083540
C8	H29	1.100602
C8	H30	1.090609
C8	H28	1.089873
C9	H31	1.080790
C9	C14	1.368699
C10	C11	1.365294
C10	H32	1.083260
C11	H33	1.082004
C12	C15	1.366944
C12	H34	1.083396
C13	H35	1.086200
C13	C16	1.333716
C14	C15	1.408880
C14	H36	1.082191
C15	H37	1.082045
C16	C17	1.466346
C16	H38	1.087068
C17	C19	1.396848
C17	C18	1.399225
C18	C20	1.384550
C18	H39	1.082521
C19	C21	1.387765
C19	H40	1.083640
C20	H41	1.082351
C20	C22	1.390670
C21	C22	1.387063
C21	H42	1.082280
C22	H43	1.082076

Solvation input


CPCM Dielectric	-0.02174045Eh
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	-867.67299072	Eh
Nuclear Repulsion	1584.16835049	Eh
Electronic Energy	-2451.84134122	Eh
One Electron Energy	-4318.72014609	Eh
Two Electron Energy	1866.87880488	Eh
Potential Energy	-1731.30046447	Eh
Kinetic Energy	863.62747374	Eh
Virial Ratio	2.00468433
Dispersion correction	-0.017845515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.94568	1.64179	-0.30390
y	-6.94972	6.60633	-0.34340
z	3.93120	-4.08511	-0.15391
μ [Debye]			1.22946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67299072	Eh
Final Single Point Energy	-867.69083624
CPCM Dielectric	-0.02174045	Eh
Nuclear Repulsion	1584.16835049	Eh
Dispersion correction	-0.017845515	Eh

Report data

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