naftifine_CONF169_gas

Title:	naftifine_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436114
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_CONF169_gas
N	-2.084774	-1.493249	0.186272
C	-1.727131	-0.407662	-0.702413
C	-1.519579	0.910673	0.004134
C	-1.332614	2.100651	-0.757772
C	-1.108893	3.329645	-0.083190
C	-1.628634	-2.780393	-0.285303
C	-1.464435	0.979494	1.371131
C	-3.496654	-1.490269	0.496144
C	-1.342212	2.110683	-2.173100
C	-1.074091	3.352174	1.329464
C	-1.245615	2.200454	2.038368
C	-0.915788	4.508767	-0.836794
C	-0.147491	-2.983180	-0.183850
C	-1.147945	3.267570	-2.876399
C	-0.934200	4.483441	-2.202501
C	0.687717	-2.208139	0.505686
C	2.138622	-2.379298	0.611943
C	2.920782	-1.279844	0.967534
C	2.782208	-3.594926	0.373134
C	4.299747	-1.381365	1.057084
C	4.159070	-3.699132	0.464410
C	4.925782	-2.591897	0.803182
H	-2.483791	-0.288753	-1.495902
H	-0.796005	-0.666309	-1.214856
H	-1.946183	-2.981808	-1.324588
H	-2.120471	-3.554372	0.314692
H	-1.589383	0.071349	1.945950
H	-3.795520	-0.511350	0.871002
H	-3.713379	-2.221473	1.275899
H	-4.132172	-1.720795	-0.373299
H	-1.499250	1.189479	-2.717593
H	-0.904634	4.294021	1.836912
H	-1.213468	2.214846	3.119933
H	-0.748315	5.440594	-0.310134
H	0.232049	-3.839311	-0.733747
H	-1.156707	3.248535	-3.958224
H	-0.781855	5.393486	-2.767453
H	0.281320	-1.341688	1.017416
H	2.437958	-0.329798	1.163812
H	2.199187	-4.474547	0.130945
H	4.885976	-0.512840	1.327319
H	4.637790	-4.651574	0.277542
H	6.001989	-2.676099	0.875721

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	C8	1.445488
N1	C2	1.447815
N1	C6	1.444710
C2	H23	1.102859
C2	C3	1.510064
C2	H24	1.093843
C3	C7	1.369839
C3	C4	1.425308
C4	C5	1.419697
C4	C9	1.415396
C5	C10	1.413262
C5	C12	1.412635
C6	H25	1.105223
C6	H26	1.095875
C6	C13	1.498399
C7	H27	1.082015
C7	C11	1.408485
C8	H28	1.090010
C8	H29	1.090709
C8	H30	1.101343
C9	H31	1.081550
C9	C14	1.367756
C10	H32	1.083187
C10	C11	1.363240
C11	H33	1.082138
C12	C15	1.366066
C12	H34	1.083383
C13	H35	1.086001
C13	C16	1.331811
C14	H36	1.082028
C14	C15	1.406474
C15	H37	1.081925
C16	C17	1.464825
C16	H38	1.085248
C17	C19	1.396060
C17	C18	1.395356
C18	C20	1.385594
C18	H39	1.083620
C19	C21	1.383813
C19	H40	1.082729
C20	H41	1.082140
C20	C22	1.386281
C21	C22	1.388734
C21	H42	1.082238
C22	H43	1.081930

Total SCF energy

	Value	Units
Total Energy	-867.66182208	Eh
Nuclear Repulsion	1626.63750178	Eh
Electronic Energy	-2494.29932387	Eh
One Electron Energy	-4402.72075937	Eh
Two Electron Energy	1908.42143550	Eh
Potential Energy	-1731.31062101	Eh
Kinetic Energy	863.64879893	Eh
Virial Ratio	2.00464659
Dispersion correction	-0.018623764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.73118	5.44549	-0.28569
y	-7.47127	7.28694	-0.18433
z	-0.75466	0.51752	-0.23714
μ [Debye]			1.05363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66182208	Eh
Final Single Point Energy	-867.68044585
Nuclear Repulsion	1626.63750178	Eh
Dispersion correction	-0.018623764	Eh

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