naftifine_CONF70_water

Title:	naftifine_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435939
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_CONF70_water
N	-2.024329	-0.949477	0.398530
C	-1.356877	-0.737708	-0.879706
C	-1.740585	0.550142	-1.554275
C	-1.303591	1.811090	-1.049281
C	-1.680826	2.999894	-1.731230
C	-1.424820	-2.078638	1.100685
C	-2.503098	0.518941	-2.693771
C	-3.441447	-1.180592	0.206013
C	-0.486612	1.932906	0.101759
C	-2.471962	2.913730	-2.900812
C	-2.871269	1.697070	-3.373965
C	-1.250306	4.253724	-1.236762
C	-0.003022	-1.815679	1.476503
C	-0.078958	3.159180	0.552636
C	-0.469886	4.335601	-0.117483
C	1.005786	-2.625142	1.151902
C	2.423363	-2.430185	1.472228
C	2.942845	-1.205870	1.905194
C	3.304006	-3.503039	1.316121
C	4.293635	-1.067708	2.179634
C	4.656406	-3.366320	1.594477
C	5.157298	-2.146951	2.027392
H	-1.558843	-1.570393	-1.572228
H	-0.277949	-0.744322	-0.711220
H	-1.490712	-3.012001	0.517985
H	-2.008079	-2.242061	2.012507
H	-2.830247	-0.437917	-3.082994
H	-3.926352	-1.340526	1.169442
H	-3.654775	-2.054036	-0.427733
H	-3.914775	-0.313780	-0.254809
H	-0.174400	1.046230	0.635602
H	-2.749820	3.825893	-3.414869
H	-3.472804	1.629315	-4.270718
H	-1.548417	5.151601	-1.764815
H	0.178319	-0.911257	2.050979
H	0.546203	3.227132	1.433545
H	-0.146352	5.299365	0.252840
H	0.779180	-3.530576	0.594383
H	2.292558	-0.346606	2.013207
H	2.921228	-4.456798	0.972642
H	4.677692	-0.109910	2.506152
H	5.319097	-4.212656	1.468568
H	6.212661	-2.033952	2.238285

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	1.458574
N1	C2	1.457472
N1	C8	1.448689
C2	H23	1.101699
C2	C3	1.503607
C2	H24	1.092024
C3	C4	1.426875
C3	C7	1.371441
C4	C9	1.416752
C4	C5	1.421484
C5	C12	1.414898
C5	C10	1.414653
C6	H25	1.102292
C6	H26	1.094677
C6	C13	1.493953
C7	C11	1.409327
C7	H27	1.083558
C8	H30	1.089844
C8	H29	1.100021
C8	H28	1.090370
C9	H31	1.081045
C9	C14	1.368656
C10	H32	1.083283
C10	C11	1.365131
C11	H33	1.081943
C12	H34	1.083464
C12	C15	1.366947
C13	C16	1.333525
C13	H35	1.086686
C14	H36	1.082333
C14	C15	1.409202
C15	H37	1.081968
C16	C17	1.466336
C16	H38	1.087193
C17	C18	1.398667
C17	C19	1.396752
C18	C20	1.385294
C18	H39	1.082993
C19	H40	1.083583
C19	C21	1.387501
C20	H41	1.082354
C20	C22	1.390632
C21	C22	1.387505
C21	H42	1.082265
C22	H43	1.082144

Solvation input


CPCM Dielectric	-0.02211790Eh
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	-867.67331830	Eh
Nuclear Repulsion	1612.73143593	Eh
Electronic Energy	-2480.40475423	Eh
One Electron Energy	-4375.73329060	Eh
Two Electron Energy	1895.32853637	Eh
Potential Energy	-1731.30494082	Eh
Kinetic Energy	863.63162252	Eh
Virial Ratio	2.00467988
Dispersion correction	-0.018723342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.48522	4.34799	-0.13723
y	-6.95506	6.50563	-0.44944
z	2.04914	-2.22851	-0.17936
μ [Debye]			1.27849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6733183	Eh
Final Single Point Energy	-867.69204164
CPCM Dielectric	-0.0221179	Eh
Nuclear Repulsion	1612.73143593	Eh
Dispersion correction	-0.018723342	Eh

Report data

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