naftifine_CONF91_water

Title:	naftifine_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435928
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_CONF91_water
N	-2.168100	-1.034141	0.386127
C	-1.563761	-0.878097	-0.932200
C	-1.824432	0.466882	-1.552529
C	-1.158208	1.638250	-1.082868
C	-1.434084	2.887862	-1.702405
C	-1.574546	-2.168689	1.087771
C	-2.703395	0.576457	-2.599765
C	-3.603277	-1.196821	0.272415
C	-0.210978	1.610225	-0.029547
C	-2.354346	2.948386	-2.775581
C	-2.972917	1.814208	-3.217523
C	-0.775579	4.053098	-1.243189
C	-0.179791	-1.863172	1.526267
C	0.416012	2.753051	0.388252
C	0.128970	3.990998	-0.219806
C	0.896649	-2.526303	1.101654
C	2.291282	-2.240563	1.451965
C	2.690716	-1.048054	2.064527
C	3.273879	-3.181779	1.137197
C	4.023327	-0.817810	2.363805
C	4.608931	-2.952199	1.437457
C	4.989499	-1.768515	2.053447
H	-1.917455	-1.660996	-1.621555
H	-0.485973	-1.026444	-0.840980
H	-1.593756	-3.089075	0.482942
H	-2.187615	-2.364218	1.972214
H	-3.205053	-0.313019	-2.962438
H	-4.050796	-0.326231	-0.207152
H	-4.049767	-1.285819	1.263374
H	-3.895013	-2.083628	-0.310028
H	0.028513	0.673465	0.455061
H	-2.553277	3.905293	-3.242835
H	-3.670834	1.857434	-4.043473
H	-0.998362	4.999305	-1.721559
H	-0.076897	-1.034851	2.221580
H	1.137820	2.706323	1.193397
H	0.626566	4.888379	0.123960
H	0.751579	-3.362232	0.421771
H	1.959277	-0.284363	2.298952
H	2.985266	-4.106512	0.651389
H	4.312234	0.113307	2.834123
H	5.351919	-3.697958	1.186329
H	6.030302	-1.583140	2.284446

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	1.460072
N1	C8	1.448837
N1	C2	1.458616
C2	H24	1.091767
C2	H23	1.101472
C2	C3	1.503904
C3	C4	1.427074
C3	C7	1.371600
C4	C5	1.421782
C4	C9	1.416868
C5	C12	1.415021
C5	C10	1.415010
C6	H25	1.101498
C6	H26	1.093766
C6	C13	1.493640
C7	H27	1.083679
C7	C11	1.409360
C8	H28	1.090039
C8	H30	1.100353
C8	H29	1.090538
C9	H31	1.081536
C9	C14	1.368840
C10	H32	1.083315
C10	C11	1.365395
C11	H33	1.082197
C12	H34	1.083410
C12	C15	1.367252
C13	C16	1.333702
C13	H35	1.086353
C14	H36	1.082335
C14	C15	1.408773
C15	H37	1.082160
C16	H38	1.087227
C16	C17	1.466072
C17	C18	1.398877
C17	C19	1.396590
C18	C20	1.385075
C18	H39	1.083135
C19	C21	1.387525
C19	H40	1.083715
C20	H41	1.082426
C20	C22	1.390558
C21	C22	1.387582
C21	H42	1.082244
C22	H43	1.082125

Solvation input


CPCM Dielectric	-0.02243103Eh
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	-867.67345736	Eh
Nuclear Repulsion	1629.21257733	Eh
Electronic Energy	-2496.88603469	Eh
One Electron Energy	-4408.78600090	Eh
Two Electron Energy	1911.89996621	Eh
Potential Energy	-1731.29832860	Eh
Kinetic Energy	863.62487124	Eh
Virial Ratio	2.00468790
Dispersion correction	-0.019325388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.15163	4.97976	-0.17187
y	-6.88843	6.42275	-0.46568
z	2.13898	-2.31125	-0.17226
μ [Debye]			1.33552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67345736	Eh
Final Single Point Energy	-867.69278275
CPCM Dielectric	-0.02243103	Eh
Nuclear Repulsion	1629.21257733	Eh
Dispersion correction	-0.019325388	Eh

Report data

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