naftifine_CONF73_gas

Title:	naftifine_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436085
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_CONF73_gas
N	-1.556017	-0.304156	1.001441
C	-1.066927	1.030965	1.286569
C	-0.875650	1.885725	0.062144
C	-1.964281	2.208250	-0.799759
C	-1.730471	3.044929	-1.923478
C	-0.807473	-1.033205	-0.009419
C	0.368183	2.388104	-0.218328
C	-1.759086	-1.062045	2.212530
C	-3.279267	1.733940	-0.577674
C	-0.427263	3.534486	-2.170320
C	0.601309	3.213454	-1.334909
C	-2.807089	3.377579	-2.775927
C	0.615177	-1.354492	0.344607
C	-4.301322	2.078657	-1.418878
C	-4.066217	2.907490	-2.531400
C	1.062264	-2.590520	0.564633
C	2.426857	-2.997228	0.908618
C	3.497688	-2.102260	0.971622
C	2.680877	-4.340383	1.186269
C	4.767286	-2.536321	1.305692
C	3.952519	-4.778634	1.520674
C	5.002557	-3.877115	1.582890
H	-0.120015	1.020073	1.851799
H	-1.797342	1.509771	1.949160
H	-0.829692	-0.451392	-0.934717
H	-1.350341	-1.959365	-0.218119
H	1.195595	2.149145	0.439813
H	-0.840462	-1.248674	2.787166
H	-2.202142	-2.030093	1.974323
H	-2.458000	-0.533462	2.863620
H	-3.465854	1.065794	0.250649
H	-0.259607	4.169765	-3.031542
H	1.598250	3.589369	-1.522992
H	-2.617825	4.015671	-3.630823
H	1.293902	-0.509577	0.420132
H	-5.299467	1.704316	-1.232802
H	-4.882935	3.168735	-3.191372
H	0.349442	-3.407989	0.481439
H	3.342369	-1.054286	0.750386
H	1.865924	-5.053085	1.139801
H	5.582276	-1.825444	1.346026
H	4.121929	-5.826457	1.730901
H	5.997678	-4.213567	1.841629

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	C2	1.450191
N1	C6	1.453846
N1	C8	1.443042
C2	H24	1.096261
C2	C3	1.505463
C2	H23	1.102835
C3	C4	1.425488
C3	C7	1.370463
C4	C9	1.415443
C4	C5	1.420367
C5	C10	1.413842
C5	C12	1.412951
C6	H26	1.093633
C6	H25	1.093241
C6	C13	1.500831
C7	C11	1.407943
C7	H27	1.083910
C8	H28	1.099503
C8	H30	1.091695
C8	H29	1.090944
C9	C14	1.367863
C9	H31	1.080441
C10	C11	1.363427
C10	H32	1.083232
C11	H33	1.081933
C12	H34	1.083434
C12	C15	1.366082
C13	H35	1.086394
C13	C16	1.332690
C14	H36	1.082150
C14	C15	1.407105
C15	H37	1.082054
C16	H38	1.087792
C16	C17	1.464872
C17	C18	1.397003
C17	C19	1.394877
C18	H39	1.082275
C18	C20	1.382711
C19	H40	1.083629
C19	C21	1.385988
C20	C22	1.389216
C20	H41	1.082211
C21	C22	1.385347
C21	H42	1.082048
C22	H43	1.081856

Total SCF energy

	Value	Units
Total Energy	-867.66184305	Eh
Nuclear Repulsion	1606.87600371	Eh
Electronic Energy	-2474.53784676	Eh
One Electron Energy	-4363.08144971	Eh
Two Electron Energy	1888.54360294	Eh
Potential Energy	-1731.31383294	Eh
Kinetic Energy	863.65198989	Eh
Virial Ratio	2.00464290
Dispersion correction	-0.019025269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74506	0.87378	0.12872
y	-5.28357	5.18638	-0.09719
z	5.80792	-5.68762	0.12030
μ [Debye]			0.51144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66184305	Eh
Final Single Point Energy	-867.68086832
Nuclear Repulsion	1606.87600371	Eh
Dispersion correction	-0.019025269	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License