naftifine_CONF20_water

Title:	naftifine_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435965
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_CONF20_water
N	-3.299272	-1.253526	0.371868
C	-3.218765	0.085982	-0.201211
C	-1.969411	0.440640	-0.985733
C	-0.918564	1.243587	-0.446065
C	0.257383	1.459702	-1.217238
C	-2.317750	-1.552364	1.403679
C	-1.833538	-0.046075	-2.264823
C	-3.413001	-2.312558	-0.607470
C	-0.975270	1.829277	0.842715
C	0.360599	0.901118	-2.511090
C	-0.671522	0.172218	-3.028869
C	1.323996	2.217546	-0.675395
C	-0.888315	-1.629282	0.952811
C	0.064751	2.567963	1.336899
C	1.233128	2.763319	0.573534
C	0.127470	-1.095099	1.629812
C	1.522708	-1.016446	1.192133
C	1.955693	-1.462707	-0.061511
C	2.456556	-0.395920	2.025342
C	3.268653	-1.286498	-0.463693
C	3.772709	-0.218191	1.623482
C	4.184955	-0.660670	0.374938
H	-3.383791	0.800500	0.605022
H	-4.077095	0.193331	-0.868840
H	-2.609285	-2.511621	1.845389
H	-2.408711	-0.810857	2.202388
H	-2.642491	-0.616417	-2.704622
H	-3.650499	-3.248786	-0.098879
H	-2.518749	-2.492615	-1.216590
H	-4.233589	-2.094889	-1.292578
H	-1.848704	1.685942	1.462926
H	1.265325	1.065903	-3.083825
H	-0.602718	-0.243693	-4.025634
H	2.216861	2.357143	-1.272956
H	-0.704975	-2.134550	0.009270
H	-0.007909	3.002676	2.325378
H	2.052547	3.341916	0.979621
H	-0.084463	-0.596898	2.572752
H	1.258835	-1.934309	-0.742866
H	2.139825	-0.034247	2.996547
H	3.578590	-1.632222	-1.441534
H	4.475232	0.271297	2.285612
H	5.208293	-0.517098	0.053894

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	C6	1.455103
N1	C8	1.446923
N1	C2	1.459172
C2	H23	1.089854
C2	C3	1.517281
C2	H24	1.092695
C3	C4	1.428371
C3	C7	1.375291
C4	C9	1.416758
C4	C5	1.422767
C5	C10	1.413054
C5	C12	1.416187
C6	C13	1.500827
C6	H26	1.093637
C6	H25	1.095570
C7	H27	1.083106
C7	C11	1.407728
C8	H29	1.096875
C8	H30	1.090925
C8	H28	1.091601
C9	H31	1.080784
C9	C14	1.368035
C10	H32	1.083378
C10	C11	1.365527
C11	H33	1.082246
C12	C15	1.365997
C12	H34	1.083409
C13	H35	1.085900
C13	C16	1.332479
C14	C15	1.409253
C14	H36	1.082287
C15	H37	1.082187
C16	H38	1.087316
C16	C17	1.464390
C17	C19	1.396912
C17	C18	1.399374
C18	C20	1.384436
C18	H39	1.082711
C19	H40	1.083681
C19	C21	1.387565
C20	C22	1.390889
C20	H41	1.082478
C21	C22	1.387298
C21	H42	1.082383
C22	H43	1.082083

Solvation input


CPCM Dielectric	-0.02319098Eh
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	-867.66611781	Eh
Nuclear Repulsion	1775.89117295	Eh
Electronic Energy	-2643.55729076	Eh
One Electron Energy	-4702.60536663	Eh
Two Electron Energy	2059.04807587	Eh
Potential Energy	-1731.31233417	Eh
Kinetic Energy	863.64621636	Eh
Virial Ratio	2.00465457
Dispersion correction	-0.026363412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.12551	6.09487	-0.03064
y	-5.79896	5.72244	-0.07651
z	0.57622	-0.78176	-0.20554
μ [Debye]			0.56288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66611781	Eh
Final Single Point Energy	-867.69248122
CPCM Dielectric	-0.02319098	Eh
Nuclear Repulsion	1775.89117295	Eh
Dispersion correction	-0.026363412	Eh

Report data

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