naftifine_CONF174_water

Title:	naftifine_CONF174_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435974
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_CONF174_water
N	-1.723280	-1.508772	-0.377896
C	-1.183296	-0.176061	-0.186945
C	-2.043191	0.925866	-0.759993
C	-1.491792	2.229974	-0.944978
C	-2.317029	3.270095	-1.455723
C	-1.183494	-2.451660	0.596740
C	-3.363463	0.717157	-1.066574
C	-1.533285	-1.960231	-1.744355
C	-0.145914	2.544532	-0.632830
C	-3.671796	3.002617	-1.758462
C	-4.180791	1.751327	-1.564566
C	-1.771444	4.559904	-1.652442
C	0.307904	-2.629119	0.590794
C	0.354335	3.802886	-0.834137
C	-0.463482	4.823618	-1.354068
C	1.074986	-2.318070	1.637245
C	2.527306	-2.471539	1.756360
C	3.135679	-2.126570	2.965912
C	3.341088	-2.948071	0.723183
C	4.505478	-2.251455	3.143279
C	4.709187	-3.071818	0.898920
C	5.299702	-2.724245	2.108942
H	-0.166638	-0.100929	-0.597077
H	-1.081417	0.004025	0.888234
H	-1.658273	-3.419214	0.407997
H	-1.501877	-2.133181	1.592622
H	-3.793822	-0.264556	-0.929012
H	-1.958098	-2.956639	-1.869584
H	-0.480457	-1.999367	-2.055901
H	-2.049091	-1.296368	-2.438242
H	0.507703	1.786072	-0.225184
H	-4.292744	3.802677	-2.142160
H	-5.217942	1.542685	-1.792739
H	-2.412455	5.339566	-2.045684
H	0.749292	-3.040223	-0.312498
H	1.387279	4.014389	-0.591465
H	-0.054977	5.812807	-1.512856
H	0.589452	-1.911066	2.521405
H	2.522894	-1.755901	3.779033
H	2.907189	-3.226484	-0.228789
H	4.951456	-1.978089	4.090684
H	5.321068	-3.442728	0.086907
H	6.369007	-2.822437	2.241807

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	1.459562
N1	C2	1.450574
N1	C8	1.451593
C2	H24	1.094906
C2	C3	1.510644
C2	H23	1.098839
C3	C4	1.427921
C3	C7	1.371375
C4	C5	1.422578
C4	C9	1.416958
C5	C10	1.413715
C5	C12	1.414202
C6	H26	1.092967
C6	H25	1.094166
C6	C13	1.501930
C7	C11	1.409088
C7	H27	1.080691
C8	H28	1.090402
C8	H29	1.098653
C8	H30	1.090068
C9	H31	1.081042
C9	C14	1.369025
C10	C11	1.364697
C10	H32	1.083003
C11	H33	1.082255
C12	C15	1.367237
C12	H34	1.083239
C13	H35	1.086170
C13	C16	1.334251
C14	C15	1.407497
C14	H36	1.081941
C15	H37	1.081936
C16	C17	1.465256
C16	H38	1.087720
C17	C19	1.398849
C17	C18	1.397189
C18	C20	1.386869
C18	H39	1.083544
C19	C21	1.384880
C19	H40	1.082605
C20	H41	1.082221
C20	C22	1.387146
C21	C22	1.390564
C21	H42	1.082284
C22	H43	1.081993

Solvation input


CPCM Dielectric	-0.02153466Eh
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	-867.67032082	Eh
Nuclear Repulsion	1583.25950855	Eh
Electronic Energy	-2450.92982937	Eh
One Electron Energy	-4316.64321717	Eh
Two Electron Energy	1865.71338779	Eh
Potential Energy	-1731.30074493	Eh
Kinetic Energy	863.63042411	Eh
Virial Ratio	2.00467781
Dispersion correction	-0.017674013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.62938	-0.15496	0.47442
y	-7.60900	7.34949	-0.25952
z	-1.00738	0.97448	-0.03290
μ [Debye]			1.37705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67032082	Eh
Final Single Point Energy	-867.68799484
CPCM Dielectric	-0.02153466	Eh
Nuclear Repulsion	1583.25950855	Eh
Dispersion correction	-0.017674013	Eh

Report data

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