naftifine_CONF179_water

Title:	naftifine_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435973
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_CONF179_water
N	-1.568395	-0.925664	0.271285
C	-0.765238	0.292704	0.255559
C	-1.033481	1.155896	-0.951353
C	-1.782964	2.367703	-0.894802
C	-1.963304	3.124729	-2.088156
C	-1.077430	-1.842576	1.292698
C	-0.515982	0.751276	-2.158309
C	-2.965491	-0.625191	0.511929
C	-2.364747	2.867690	0.298609
C	-1.413691	2.661060	-3.303525
C	-0.704221	1.493601	-3.336841
C	-2.692882	4.336978	-2.043951
C	0.298507	-2.343316	0.997911
C	-3.065004	4.043077	0.309314
C	-3.230724	4.791379	-0.873243
C	1.298564	-2.315661	1.880236
C	2.667856	-2.798438	1.676251
C	3.559953	-2.756871	2.750550
C	3.136274	-3.282371	0.449816
C	4.873483	-3.181868	2.610653
C	4.447896	-3.703549	0.308408
C	5.324467	-3.655391	1.387101
H	0.285861	0.000476	0.219240
H	-0.879775	0.857921	1.191106
H	-1.762180	-2.696416	1.315482
H	-1.104811	-1.395917	2.300160
H	0.066750	-0.161055	-2.204564
H	-3.143931	-0.129481	1.477199
H	-3.549884	-1.545533	0.499182
H	-3.362404	0.019997	-0.271387
H	-2.257860	2.317391	1.223038
H	-1.559074	3.246605	-4.203147
H	-0.276404	1.138729	-4.265108
H	-2.817006	4.900819	-2.960727
H	0.447901	-2.762734	0.007166
H	-3.496662	4.401990	1.234580
H	-3.784175	5.720889	-0.849963
H	1.105650	-1.888387	2.861004
H	3.216935	-2.384814	3.708884
H	2.477509	-3.325072	-0.408360
H	5.544766	-3.139764	3.458605
H	4.791167	-4.068167	-0.651200
H	6.349666	-3.981763	1.271245

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	C8	1.449162
N1	C6	1.457758
N1	C2	1.459359
C2	H24	1.099016
C2	H23	1.091570
C2	C3	1.507876
C3	C4	1.425973
C3	C7	1.374142
C4	C5	1.424677
C4	C9	1.418692
C5	C10	1.412156
C5	C12	1.415551
C6	H26	1.102376
C6	H25	1.094735
C6	C13	1.493601
C7	C11	1.405496
C7	H27	1.083542
C8	H30	1.089675
C8	H29	1.090278
C8	H28	1.099689
C9	C14	1.368214
C9	H31	1.081121
C10	H32	1.083198
C10	C11	1.366535
C11	H33	1.081962
C12	C15	1.366130
C12	H34	1.083421
C13	C16	1.333933
C13	H35	1.086189
C14	C15	1.409205
C14	H36	1.082250
C15	H37	1.082053
C16	H38	1.087053
C16	C17	1.466166
C17	C18	1.397027
C17	C19	1.399196
C18	H39	1.083740
C18	C20	1.387644
C19	C21	1.384825
C19	H40	1.082710
C20	C22	1.387332
C20	H41	1.082320
C21	H42	1.082418
C21	C22	1.390782
C22	H43	1.082116

Solvation input


CPCM Dielectric	-0.02238124Eh
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	-867.67235293	Eh
Nuclear Repulsion	1579.33173641	Eh
Electronic Energy	-2447.00408934	Eh
One Electron Energy	-4308.84702616	Eh
Two Electron Energy	1861.84293683	Eh
Potential Energy	-1731.29684201	Eh
Kinetic Energy	863.62448908	Eh
Virial Ratio	2.00468706
Dispersion correction	-0.017978800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.39810	3.27759	-0.12051
y	-4.48934	4.60018	0.11084
z	4.80353	-4.35802	0.44552
μ [Debye]			1.20646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67235293	Eh
Final Single Point Energy	-867.69033173
CPCM Dielectric	-0.02238124	Eh
Nuclear Repulsion	1579.33173641	Eh
Dispersion correction	-0.017978800	Eh

Report data

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