naftifine_CONF20_water

Title:	naftifine_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465660
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_CONF20_water
N	0.819946	-0.169379	-0.409464
C	2.160573	0.306411	0.072297
C	2.125324	1.753855	0.467554
C	2.004013	2.180602	1.822293
C	1.917862	3.575804	2.088526
C	0.922508	-1.551742	-0.996555
C	2.184642	2.688528	-0.536758
C	-0.222539	-0.098842	0.640467
C	1.957853	1.289308	2.922451
C	1.966918	4.499492	1.020104
C	2.103191	4.066083	-0.267927
C	1.777440	4.025012	3.422607
C	-0.310137	-1.910800	-1.749526
C	1.826174	1.754969	4.202452
C	1.729967	3.136543	4.459442
C	-1.139434	-2.874926	-1.348510
C	-2.371212	-3.306701	-2.011599
C	-3.149717	-4.286104	-1.391496
C	-2.813998	-2.776952	-3.227983
C	-4.337883	-4.721287	-1.960039
C	-3.999386	-3.211629	-3.795800
C	-4.767559	-4.184537	-3.164863
H	2.848392	0.164093	-0.759386
H	2.464525	-0.366479	0.870806
H	1.119097	-2.234573	-0.170868
H	1.790221	-1.538988	-1.656355
H	2.292315	2.357827	-1.563673
H	0.065434	-0.745197	1.465419
H	-1.168882	-0.430062	0.224775
H	-0.327241	0.926001	0.981008
H	2.027779	0.221995	2.763362
H	1.897815	5.557550	1.241225
H	2.149067	4.773534	-1.084777
H	1.708104	5.090220	3.606636
H	-0.496232	-1.341791	-2.655028
H	1.794501	1.054169	5.026250
H	1.621122	3.488610	5.476629
H	-0.902122	-3.403802	-0.429030
H	-2.819712	-4.707932	-0.449679
H	-2.232680	-2.021032	-3.740427
H	-4.927047	-5.479323	-1.460839
H	-4.326847	-2.790608	-4.737431
H	-5.693416	-4.520539	-3.612914
H	0.534113	0.458461	-1.167385

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	C8	1.481251
N1	H44	1.024855
N1	C6	1.505364
N1	C2	1.501916
C2	H23	1.088598
C2	H24	1.087559
C2	C3	1.500855
C3	C4	1.425534
C3	C7	1.373235
C4	C9	1.416645
C4	C5	1.422987
C5	C12	1.414665
C5	C10	1.413199
C6	H25	1.089341
C6	C13	1.488389
C6	H26	1.090149
C7	H27	1.084210
C7	C11	1.405903
C8	H28	1.086853
C8	H30	1.085004
C8	H29	1.085390
C9	H31	1.081368
C9	C14	1.368423
C10	C11	1.365810
C10	H32	1.083123
C11	H33	1.081589
C12	C15	1.366257
C12	H34	1.083209
C13	H35	1.085512
C13	C16	1.333449
C14	H36	1.082020
C14	C15	1.408562
C15	H37	1.081882
C16	H38	1.086955
C16	C17	1.464033
C17	C19	1.398672
C17	C18	1.396362
C18	C20	1.387214
C18	H39	1.083449
C19	H40	1.082564
C19	C21	1.384379
C20	H41	1.082097
C20	C22	1.387200
C21	H42	1.082201
C21	C22	1.390943
C22	H43	1.082062

Solvation input


CPCM Dielectric	-0.11243980Eh
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	-868.14044668	Eh
Nuclear Repulsion	1583.89409817	Eh
Electronic Energy	-2452.03454486	Eh
One Electron Energy	-4296.77066612	Eh
Two Electron Energy	1844.73612126	Eh
Potential Energy	-1732.12268417	Eh
Kinetic Energy	863.98223749	Eh
Virial Ratio	2.00481284

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94702	2.25909	1.31207
y	-4.88729	4.58037	-0.30692
z	-1.75157	1.09911	-0.65246
μ [Debye]			3.80543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-868.14044668	Eh
Dispersion correction	-0.01888766	Eh
Final Single Point Energy	-868.15933434	Eh
CPCM Dielectric	-0.1124398	Eh
Nuclear Repulsion	1583.89409817	Eh

Report data

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