naftifine_CONF47_water

Title:	naftifine_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435947
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_CONF47_water
N	-2.890309	-1.545907	0.068156
C	-2.274791	-0.975450	-1.124569
C	-2.062896	0.516059	-1.034319
C	-0.793940	1.129606	-1.257866
C	-0.681820	2.545730	-1.144311
C	-2.131478	-1.281950	1.286590
C	-3.141268	1.313206	-0.733428
C	-3.121410	-2.962778	-0.135123
C	0.381156	0.403467	-1.585182
C	-1.819964	3.317227	-0.823555
C	-3.027834	2.709897	-0.624672
C	0.572665	3.169692	-1.350981
C	-0.692101	-1.704168	1.273416
C	1.578952	1.034251	-1.778925
C	1.681222	2.434673	-1.660883
C	0.307155	-0.848904	1.497289
C	1.742930	-1.139874	1.507384
C	2.263933	-2.436517	1.453442
C	2.640883	-0.070637	1.562583
C	3.632442	-2.650929	1.451178
C	4.011706	-0.284384	1.558092
C	4.514073	-1.576718	1.503227
H	-2.948739	-1.175636	-1.962723
H	-1.342271	-1.492540	-1.376729
H	-2.652357	-1.793584	2.101630
H	-2.187440	-0.214850	1.514697
H	-4.109529	0.857291	-0.572013
H	-3.800744	-3.109835	-0.976250
H	-3.594455	-3.392676	0.748282
H	-2.213515	-3.544251	-0.346491
H	0.345409	-0.671630	-1.681686
H	-1.719599	4.392687	-0.740898
H	-3.903141	3.298545	-0.383005
H	0.636191	4.247320	-1.259448
H	-0.484159	-2.750936	1.069444
H	2.457890	0.451505	-2.021622
H	2.635156	2.920962	-1.817271
H	0.054080	0.193491	1.675501
H	1.598303	-3.289982	1.420856
H	2.256050	0.941746	1.603811
H	4.014745	-3.662703	1.411451
H	4.687240	0.560154	1.600534
H	5.582488	-1.748187	1.503961

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	C2	1.458381
N1	C6	1.459479
N1	C8	1.449915
C2	C3	1.509186
C2	H23	1.093976
C2	H24	1.095701
C3	C7	1.374360
C3	C4	1.427117
C4	C5	1.425087
C4	C9	1.419600
C5	C10	1.411901
C5	C12	1.416253
C6	C13	1.500083
C6	H25	1.094246
C6	H26	1.092642
C7	C11	1.405504
C7	H27	1.082332
C8	H28	1.091153
C8	H30	1.098663
C8	H29	1.090407
C9	C14	1.367531
C9	H31	1.080011
C10	H32	1.083291
C10	C11	1.366512
C11	H33	1.082161
C12	H34	1.083372
C12	C15	1.365720
C13	H35	1.086539
C13	C16	1.334207
C14	C15	1.409104
C14	H36	1.082140
C15	H37	1.082093
C16	C17	1.464997
C16	H38	1.087379
C17	C19	1.397367
C17	C18	1.398441
C18	C20	1.385206
C18	H39	1.082833
C19	H40	1.083843
C19	C21	1.387395
C20	H41	1.082322
C20	C22	1.390651
C21	C22	1.387627
C21	H42	1.082309
C22	H43	1.082087

Solvation input


CPCM Dielectric	-0.02086090Eh
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	-867.66915757	Eh
Nuclear Repulsion	1698.96243185	Eh
Electronic Energy	-2566.63158942	Eh
One Electron Energy	-4548.41897013	Eh
Two Electron Energy	1981.78738071	Eh
Potential Energy	-1731.29828908	Eh
Kinetic Energy	863.62913150	Eh
Virial Ratio	2.00467796
Dispersion correction	-0.022341108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.26253	4.49566	0.23313
y	-8.50609	8.08400	-0.42209
z	1.38124	-1.43950	-0.05826
μ [Debye]			1.23455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66915757	Eh
Final Single Point Energy	-867.69149868
CPCM Dielectric	-0.0208609	Eh
Nuclear Repulsion	1698.96243185	Eh
Dispersion correction	-0.022341108	Eh

Report data

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