naftifine_CONF9_water

Title:	naftifine_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466700
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_CONF9_water
N	1.530670	-0.461949	-0.567954
C	2.404510	0.745593	-0.761130
C	2.431587	1.608149	0.463309
C	1.319791	2.436130	0.799355
C	1.368411	3.185120	2.006396
C	1.209284	-1.121665	-1.880966
C	3.531166	1.578871	1.282671
C	2.103253	-1.416990	0.409485
C	0.164457	2.552349	-0.012299
C	2.520299	3.117795	2.824191
C	3.584529	2.341110	2.465176
C	0.265750	3.991677	2.371079
C	0.162637	-2.171631	-1.700027
C	-0.884010	3.348605	0.363180
C	-0.840506	4.069991	1.571417
C	-1.133631	-1.855559	-1.742985
C	-2.274448	-2.739672	-1.503428
C	-3.557620	-2.191794	-1.561351
C	-2.143056	-4.097233	-1.194021
C	-4.678963	-2.968992	-1.311253
C	-3.262425	-4.873644	-0.947880
C	-4.534608	-4.313453	-1.001879
H	2.021712	1.277323	-1.630999
H	3.398591	0.375972	-1.007977
H	2.144252	-1.521211	-2.270863
H	0.861648	-0.328903	-2.542025
H	4.373079	0.950578	1.018843
H	3.044003	-1.796677	0.019324
H	1.405304	-2.234206	0.563593
H	2.267600	-0.911912	1.356136
H	0.097189	2.023709	-0.954913
H	2.545091	3.696310	3.739552
H	4.466762	2.296239	3.089193
H	0.315116	4.550874	3.297347
H	0.499113	-3.181107	-1.495576
H	-1.753880	3.425215	-0.275682
H	-1.679488	4.689697	1.858635
H	-1.396791	-0.823179	-1.961647
H	-3.674916	-1.141164	-1.799051
H	-1.163620	-4.554904	-1.136371
H	-5.663684	-2.522720	-1.356479
H	-3.143405	-5.921985	-0.707270
H	-5.405799	-4.923709	-0.803377
H	0.634121	-0.142969	-0.188679

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	1.503021
N1	H44	1.024401
N1	C6	1.504166
N1	C8	1.481669
C2	C3	1.497994
C2	H23	1.089010
C2	H24	1.088922
C3	C7	1.371600
C3	C4	1.426383
C4	C5	1.421372
C4	C9	1.416717
C5	C10	1.414273
C5	C12	1.413998
C6	H26	1.089184
C6	H25	1.088954
C6	C13	1.493532
C7	H27	1.083132
C7	C11	1.407897
C8	H30	1.085478
C8	H29	1.085691
C8	H28	1.086922
C9	C14	1.369048
C9	H31	1.082823
C10	C11	1.365546
C10	H32	1.083134
C11	H33	1.081548
C12	H34	1.083102
C12	C15	1.367258
C13	H35	1.083540
C13	C16	1.334937
C14	C15	1.407880
C14	H36	1.081983
C15	H37	1.081860
C16	H38	1.087600
C16	C17	1.463047
C17	C19	1.398559
C17	C18	1.396444
C18	C20	1.387082
C18	H39	1.083551
C19	C21	1.384336
C19	H40	1.082627
C20	H41	1.082072
C20	C22	1.387129
C21	H42	1.082163
C21	C22	1.391107
C22	H43	1.082030

Solvation input


CPCM Dielectric	-0.10971079Eh
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	-868.14043777	Eh
Nuclear Repulsion	1616.82861118	Eh
Electronic Energy	-2484.96904895	Eh
One Electron Energy	-4362.34342818	Eh
Two Electron Energy	1877.37437923	Eh
Potential Energy	-1732.11835111	Eh
Kinetic Energy	863.97791334	Eh
Virial Ratio	2.00481786

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.03305	-1.39276	2.64029
y	-6.41095	5.58428	-0.82667
z	-3.00216	2.13055	-0.87161
μ [Debye]			7.37305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.14043777	Eh
Dispersion correction	-0.01925261	Eh
Final Single Point Energy	-868.15969038	Eh
CPCM Dielectric	-0.10971079	Eh
Nuclear Repulsion	1616.82861118	Eh

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