naftifine_CONF5_water

Title:	naftifine_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435945
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_CONF5_water
N	-3.116926	-0.821340	0.708712
C	-3.140828	-0.155527	-0.592850
C	-1.797172	0.243163	-1.138180
C	-0.994045	1.247519	-0.523162
C	0.298681	1.518893	-1.049338
C	-2.168290	-1.927814	0.775913
C	-1.323603	-0.394694	-2.256166
C	-4.461485	-1.274789	1.009191
C	-1.421463	1.983249	0.608263
C	0.751844	0.814526	-2.189125
C	-0.049959	-0.114425	-2.787913
C	1.120503	2.482007	-0.418321
C	-0.773554	-1.465416	1.052455
C	-0.607829	2.916660	1.193183
C	0.681873	3.163687	0.682916
C	0.315112	-1.901004	0.419064
C	1.682679	-1.413529	0.620012
C	2.677983	-1.821372	-0.271781
C	2.032101	-0.499899	1.620667
C	3.969821	-1.323782	-0.184063
C	3.322043	-0.003331	1.709865
C	4.297779	-0.407606	0.805518
H	-3.783068	0.725606	-0.499527
H	-3.619996	-0.801249	-1.345478
H	-2.196125	-2.570924	-0.117557
H	-2.481497	-2.561364	1.611943
H	-1.933392	-1.154221	-2.730266
H	-5.151871	-0.430239	0.988636
H	-4.502315	-1.707811	2.008767
H	-4.838731	-2.025946	0.299572
H	-2.403989	1.805189	1.020772
H	1.741208	1.024946	-2.577085
H	0.291614	-0.648523	-3.664971
H	2.108083	2.668897	-0.823067
H	-0.687044	-0.722184	1.839120
H	-0.955505	3.467105	2.057723
H	1.319219	3.895665	1.161420
H	0.195568	-2.627339	-0.380658
H	2.428045	-2.526354	-1.056022
H	1.291588	-0.162648	2.334992
H	4.719680	-1.648929	-0.893726
H	3.567477	0.706799	2.489112
H	5.302780	-0.012318	0.874258

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	1.459010
N1	C8	1.450428
N1	C2	1.462170
C2	C3	1.503912
C2	H23	1.094339
C2	H24	1.101366
C3	C4	1.425479
C3	C7	1.371503
C4	C9	1.415665
C4	C5	1.421846
C5	C12	1.414624
C5	C10	1.414427
C6	H26	1.094728
C6	C13	1.495184
C6	H25	1.101206
C7	C11	1.408359
C7	H27	1.083280
C8	H29	1.090104
C8	H30	1.100050
C8	H28	1.091018
C9	H31	1.080383
C9	C14	1.369448
C10	C11	1.365425
C10	H32	1.083342
C11	H33	1.082203
C12	C15	1.367409
C12	H34	1.083541
C13	H35	1.085689
C13	C16	1.332710
C14	H36	1.082265
C14	C15	1.408803
C15	H37	1.082113
C16	C17	1.465691
C16	H38	1.086926
C17	C19	1.399331
C17	C18	1.397233
C18	C20	1.387132
C18	H39	1.083745
C19	H40	1.082755
C19	C21	1.385094
C20	C22	1.387878
C20	H41	1.082419
C21	H42	1.082473
C21	C22	1.390447
C22	H43	1.082130

Solvation input


CPCM Dielectric	-0.02213624Eh
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	-867.66819733	Eh
Nuclear Repulsion	1759.26050526	Eh
Electronic Energy	-2626.92870258	Eh
One Electron Energy	-4669.73849605	Eh
Two Electron Energy	2042.80979347	Eh
Potential Energy	-1731.30288959	Eh
Kinetic Energy	863.63469226	Eh
Virial Ratio	2.00467038
Dispersion correction	-0.024980435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.99010	8.48908	-0.50102
y	-5.19927	4.86831	-0.33097
z	2.33363	-2.57695	-0.24332
μ [Debye]			1.64680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66819733	Eh
Final Single Point Energy	-867.69317776
CPCM Dielectric	-0.02213624	Eh
Nuclear Repulsion	1759.26050526	Eh
Dispersion correction	-0.024980435	Eh

Report data

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