naftifine_CONF18_water

Title:	naftifine_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465657
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H22N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
naftifine_CONF18_water
N	2.066392	-0.906563	-0.226392
C	2.977949	0.168983	0.292934
C	2.307844	1.504078	0.410389
C	1.303066	1.753440	1.391147
C	0.671639	3.027175	1.409287
C	1.459864	-0.588741	-1.563611
C	2.674562	2.502704	-0.455936
C	2.766095	-2.213958	-0.238816
C	0.901865	0.796968	2.356220
C	1.080274	4.024893	0.494096
C	2.072134	3.774071	-0.409878
C	-0.349877	3.285450	2.351944
C	0.309439	-1.502867	-1.843592
C	-0.088862	1.077820	3.258763
C	-0.730718	2.330642	3.253027
C	-0.893179	-1.250674	-1.321173
C	-2.104631	-2.064161	-1.428147
C	-2.201735	-3.199427	-2.238721
C	-3.214538	-1.692527	-0.666241
C	-3.371407	-3.939977	-2.272817
C	-4.384613	-2.436492	-0.697623
C	-4.465699	-3.565469	-1.499670
H	3.818766	0.221508	-0.397405
H	3.353479	-0.191607	1.250517
H	2.257304	-0.671715	-2.300131
H	1.128174	0.446651	-1.526109
H	3.440977	2.308344	-1.195723
H	3.121791	-2.434113	0.763572
H	3.604275	-2.155491	-0.928523
H	2.075836	-2.990271	-0.555733
H	1.394085	-0.165628	2.418098
H	0.596506	4.993468	0.527467
H	2.389804	4.540166	-1.104093
H	-0.823883	4.259317	2.350118
H	0.499877	-2.382866	-2.445408
H	-0.376599	0.331795	3.987785
H	-1.514828	2.536660	3.969017
H	-1.005253	-0.349609	-0.722213
H	-1.362197	-3.511401	-2.847266
H	-3.154023	-0.812147	-0.037443
H	-3.431381	-4.817057	-2.903906
H	-5.230669	-2.133455	-0.094812
H	-5.376063	-4.149734	-1.527504
H	1.284074	-0.998281	0.426860

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.502476
N1	H44	1.023314
N1	C6	1.502345
N1	C8	1.482909
C2	H23	1.089174
C2	C3	1.498438
C2	H24	1.089960
C3	C4	1.426060
C3	C7	1.371953
C4	C5	1.421770
C4	C9	1.416745
C5	C10	1.414213
C5	C12	1.413790
C6	H25	1.088695
C6	H26	1.087870
C6	C13	1.495825
C7	H27	1.082798
C7	C11	1.407627
C8	H29	1.087042
C8	H30	1.086074
C8	H28	1.086172
C9	H31	1.082913
C9	C14	1.369307
C10	C11	1.365235
C10	H32	1.083182
C11	H33	1.081550
C12	C15	1.366985
C12	H34	1.083098
C13	C16	1.335220
C13	H35	1.082981
C14	H36	1.082044
C14	C15	1.407684
C15	H37	1.081625
C16	H38	1.087765
C16	C17	1.463154
C17	C19	1.396605
C17	C18	1.398316
C18	H39	1.082811
C18	C20	1.384814
C19	C21	1.386919
C19	H40	1.083567
C20	H41	1.082192
C20	C22	1.391218
C21	H42	1.082138
C21	C22	1.387243
C22	H43	1.082083

Solvation input


CPCM Dielectric	-0.10826220Eh
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	-868.13917508	Eh
Nuclear Repulsion	1651.19906508	Eh
Electronic Energy	-2519.33824016	Eh
One Electron Energy	-4431.17715412	Eh
Two Electron Energy	1911.83891396	Eh
Potential Energy	-1732.11318169	Eh
Kinetic Energy	863.97400661	Eh
Virial Ratio	2.00482094

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.55375	-2.97911	3.57464
y	-7.67351	6.15612	-1.51739
z	-2.77954	2.39117	-0.38837
μ [Debye]			9.91996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.13917508	Eh
Dispersion correction	-0.01996558	Eh
Final Single Point Energy	-868.15914066	Eh
CPCM Dielectric	-0.1082622	Eh
Nuclear Repulsion	1651.19906508	Eh

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