naftifine_CONF100_gas

Title:	naftifine_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436132
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_CONF100_gas
N	-1.504913	-1.229962	-0.164598
C	-2.707494	-0.422531	-0.177836
C	-2.591343	0.760740	-1.101846
C	-1.627147	1.783851	-0.865552
C	-1.547278	2.877406	-1.767709
C	-1.453326	-2.191945	0.911065
C	-3.420462	0.860370	-2.187409
C	-1.215640	-1.827954	-1.448051
C	-0.747325	1.766265	0.243734
C	-2.423326	2.931981	-2.876243
C	-3.343365	1.946271	-3.080580
C	-0.596802	3.898457	-1.538837
C	-0.057952	-2.488055	1.378381
C	0.156409	2.773480	0.442721
C	0.238454	3.850832	-0.459314
C	1.009015	-1.753739	1.067590
C	2.386354	-1.962651	1.518612
C	3.318160	-0.945246	1.307562
C	2.822114	-3.129522	2.150827
C	4.632481	-1.075689	1.727226
C	4.134118	-3.263107	2.569476
C	5.046259	-2.236061	2.362554
H	-2.890021	-0.068280	0.841831
H	-3.600174	-1.005378	-0.463229
H	-1.956920	-3.139145	0.649592
H	-2.017826	-1.799881	1.764874
H	-4.150870	0.080671	-2.368738
H	-0.284437	-2.390495	-1.393976
H	-1.091512	-1.059787	-2.210304
H	-2.007947	-2.515372	-1.785646
H	-0.777457	0.937625	0.935889
H	-2.354433	3.770053	-3.559217
H	-4.013484	1.989776	-3.928888
H	-0.542262	4.726061	-2.235853
H	0.032898	-3.344744	2.039764
H	0.815128	2.741083	1.300865
H	0.960846	4.639008	-0.292831
H	0.853221	-0.892465	0.424757
H	3.001367	-0.036171	0.809475
H	2.133141	-3.950022	2.306749
H	5.334678	-0.270413	1.554941
H	4.450854	-4.177317	3.054650
H	6.072441	-2.344649	2.687946

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	1.443996
N1	C8	1.445173
N1	C2	1.448558
C2	H24	1.103647
C2	H23	1.094774
C2	C3	1.505794
C3	C4	1.425575
C3	C7	1.369603
C4	C5	1.419905
C4	C9	1.415949
C5	C12	1.413624
C5	C10	1.413961
C6	H25	1.104157
C6	H26	1.096068
C6	C13	1.501044
C7	H27	1.083654
C7	C11	1.408147
C8	H30	1.101937
C8	H29	1.089274
C8	H28	1.089273
C9	H31	1.080107
C9	C14	1.367777
C10	C11	1.363763
C10	H32	1.083312
C11	H33	1.081933
C12	C15	1.365756
C12	H34	1.083390
C13	C16	1.332002
C13	H35	1.086093
C14	C15	1.407511
C14	H36	1.082299
C15	H37	1.082030
C16	H38	1.085955
C16	C17	1.464284
C17	C19	1.396843
C17	C18	1.395678
C18	H39	1.083912
C18	C20	1.385847
C19	H40	1.082689
C19	C21	1.383642
C20	H41	1.082235
C20	C22	1.386116
C21	C22	1.389115
C21	H42	1.082356
C22	H43	1.081999

Total SCF energy

	Value	Units
Total Energy	-867.66244376	Eh
Nuclear Repulsion	1629.78612014	Eh
Electronic Energy	-2497.44856391	Eh
One Electron Energy	-4409.02544211	Eh
Two Electron Energy	1911.57687820	Eh
Potential Energy	-1731.30539693	Eh
Kinetic Energy	863.64295317	Eh
Virial Ratio	2.00465411
Dispersion correction	-0.019537013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98647	1.69641	-0.29006
y	-7.64669	7.46441	-0.18228
z	0.12721	-0.17520	-0.04799
μ [Debye]			0.87926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66244376	Eh
Final Single Point Energy	-867.68198078
Nuclear Repulsion	1629.78612014	Eh
Dispersion correction	-0.019537013	Eh

Report data

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