naftifine_CONF41_gas

Title:	naftifine_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436095
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_CONF41_gas
N	-2.806580	-1.554142	0.002896
C	-2.555255	-0.163892	0.332994
C	-2.039744	0.623977	-0.847840
C	-0.912213	1.490561	-0.763869
C	-0.504648	2.202862	-1.927325
C	-1.617445	-2.268229	-0.442253
C	-2.704260	0.503056	-2.042629
C	-3.517287	-2.229535	1.062284
C	-0.155326	1.678124	0.419990
C	-1.223654	2.046325	-3.131141
C	-2.303082	1.212337	-3.186814
C	0.620558	3.057370	-1.863569
C	-0.457083	-2.236268	0.511615
C	0.927990	2.510376	0.450088
C	1.323701	3.212412	-0.704089
C	0.682588	-1.603688	0.232492
C	1.860076	-1.461208	1.090487
C	2.828380	-0.518866	0.741965
C	2.061361	-2.215265	2.248378
C	3.951635	-0.321312	1.528549
C	3.183449	-2.020423	3.034617
C	4.133574	-1.071202	2.680201
H	-1.887117	-0.067404	1.197599
H	-3.508380	0.274156	0.646925
H	-1.300643	-1.853105	-1.401832
H	-1.916116	-3.302306	-0.639229
H	-3.551148	-0.169378	-2.100569
H	-3.738180	-3.255405	0.764448
H	-4.470372	-1.729730	1.244217
H	-2.981520	-2.266635	2.023222
H	-0.422069	1.149694	1.323143
H	-0.905829	2.597084	-4.008115
H	-2.854075	1.092413	-4.110333
H	0.917303	3.591235	-2.758414
H	-0.590930	-2.722059	1.474336
H	1.489286	2.622782	1.368142
H	2.183069	3.868959	-0.668972
H	0.756553	-1.102939	-0.729569
H	2.687715	0.075235	-0.152889
H	1.342094	-2.973179	2.531857
H	4.686923	0.417904	1.238451
H	3.323172	-2.617540	3.926421
H	5.010912	-0.923318	3.295947

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	1.450836
N1	C6	1.456750
N1	C8	1.443455
C2	H23	1.096932
C2	C3	1.510251
C2	H24	1.094937
C3	C4	1.424551
C3	C7	1.372488
C4	C5	1.423767
C4	C9	1.417597
C5	C10	1.410903
C5	C12	1.414333
C6	C13	1.502440
C6	H26	1.094221
C6	H25	1.092467
C7	C11	1.404700
C7	H27	1.082933
C8	H28	1.090830
C8	H30	1.100829
C8	H29	1.091456
C9	C14	1.366427
C9	H31	1.079850
C10	C11	1.365211
C10	H32	1.083250
C11	H33	1.082064
C12	C15	1.364860
C12	H34	1.083428
C13	C16	1.333011
C13	H35	1.086618
C14	H36	1.081902
C14	C15	1.407681
C15	H37	1.082035
C16	C17	1.463876
C16	H38	1.087098
C17	C18	1.395381
C17	C19	1.396363
C18	C20	1.385440
C18	H39	1.083285
C19	H40	1.082654
C19	C21	1.383914
C20	H41	1.082241
C20	C22	1.386268
C21	C22	1.389017
C21	H42	1.082306
C22	H43	1.082005

Total SCF energy

	Value	Units
Total Energy	-867.65935950	Eh
Nuclear Repulsion	1694.86241883	Eh
Electronic Energy	-2562.52177833	Eh
One Electron Energy	-4539.22420238	Eh
Two Electron Energy	1976.70242405	Eh
Potential Energy	-1731.31912216	Eh
Kinetic Energy	863.65976267	Eh
Virial Ratio	2.00463099
Dispersion correction	-0.022285406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.25019	5.27906	0.02888
y	-6.85366	6.76587	-0.08779
z	4.35167	-4.10791	0.24376
μ [Debye]			0.66263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6593595	Eh
Final Single Point Energy	-867.6816449
Nuclear Repulsion	1694.86241883	Eh
Dispersion correction	-0.022285406	Eh

Report data

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