naftifine_CONF7_water

Title:	naftifine_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466698
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_CONF7_water
N	1.599811	-0.504222	-0.542798
C	2.456454	0.714843	-0.742239
C	2.432969	1.603282	0.463428
C	1.295856	2.417214	0.745059
C	1.294085	3.198784	1.931801
C	1.262890	-1.166997	-1.849852
C	3.506668	1.614102	1.316423
C	2.198811	-1.453639	0.424651
C	0.163161	2.487146	-0.102734
C	2.420804	3.172752	2.786263
C	3.508328	2.405299	2.481245
C	0.167378	3.995797	2.239467
C	0.201349	-2.199284	-1.653956
C	-0.911229	3.272186	0.219295
C	-0.915563	4.030348	1.405475
C	-1.089399	-1.861439	-1.699629
C	-2.244793	-2.720987	-1.440958
C	-3.517991	-2.149997	-1.496046
C	-2.136051	-4.076634	-1.115169
C	-4.651487	-2.903315	-1.228361
C	-3.267667	-4.829376	-0.852165
C	-4.529719	-4.246581	-0.904439
H	2.085549	1.221820	-1.631608
H	3.463430	0.360732	-0.957201
H	2.189607	-1.581439	-2.243615
H	0.920718	-0.374714	-2.514241
H	4.367781	0.995830	1.094210
H	1.518719	-2.285719	0.579174
H	2.361371	-0.950375	1.372679
H	3.143401	-1.812110	0.024093
H	0.133230	1.928178	-1.029567
H	2.407443	3.775719	3.685924
H	4.371507	2.392690	3.132771
H	0.178464	4.581054	3.150679
H	0.521346	-3.210816	-1.434093
H	-1.763340	3.313638	-0.446166
H	-1.773586	4.642393	1.649250
H	-1.335279	-0.827613	-1.931370
H	-3.617695	-1.100574	-1.746700
H	-1.164906	-4.552011	-1.061283
H	-5.628064	-2.439321	-1.271926
H	-3.166343	-5.876951	-0.600494
H	-5.410484	-4.837778	-0.691102
H	0.706170	-0.197018	-0.147778

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	1.503241
N1	H44	1.024212
N1	C6	1.503721
N1	C8	1.481942
C2	C3	1.497835
C2	H23	1.088840
C2	H24	1.088854
C3	C7	1.371330
C3	C4	1.426474
C4	C5	1.420990
C4	C9	1.416560
C5	C10	1.414312
C5	C12	1.413986
C6	H26	1.089131
C6	H25	1.088860
C6	C13	1.493607
C7	H27	1.083123
C7	C11	1.408121
C8	H29	1.085568
C8	H28	1.085707
C8	H30	1.086830
C9	C14	1.369052
C9	H31	1.082756
C10	C11	1.365551
C10	H32	1.083115
C11	H33	1.081537
C12	H34	1.083031
C12	C15	1.367296
C13	H35	1.083483
C13	C16	1.335011
C14	C15	1.407782
C14	H36	1.081966
C15	H37	1.081771
C16	H38	1.087638
C16	C17	1.463102
C17	C19	1.398478
C17	C18	1.396459
C18	C20	1.387068
C18	H39	1.083539
C19	C21	1.384322
C19	H40	1.082594
C20	H41	1.082077
C20	C22	1.387125
C21	H42	1.082136
C21	C22	1.391100
C22	H43	1.082023

Solvation input


CPCM Dielectric	-0.10947654Eh
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	-868.14026695	Eh
Nuclear Repulsion	1620.11291913	Eh
Electronic Energy	-2488.25318608	Eh
One Electron Energy	-4368.90278742	Eh
Two Electron Energy	1880.64960134	Eh
Potential Energy	-1732.12260494	Eh
Kinetic Energy	863.98233800	Eh
Virial Ratio	2.00481252

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.33458	-1.58031	2.75427
y	-6.53666	5.64424	-0.89242
z	-2.87021	2.04261	-0.82760
μ [Debye]			7.65386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.14026695	Eh
Dispersion correction	-0.01932816	Eh
Final Single Point Energy	-868.15959511	Eh
CPCM Dielectric	-0.10947654	Eh
Nuclear Repulsion	1620.11291913	Eh

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