naftifine_CONF40_gas

Title:	naftifine_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436096
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_CONF40_gas
N	-2.889172	-1.352859	0.226370
C	-2.570206	0.059189	0.322510
C	-2.018809	0.609020	-0.972271
C	-0.830870	1.392421	-1.037360
C	-0.388466	1.866414	-2.304990
C	-1.736094	-2.186998	-0.082552
C	-2.707546	0.340459	-2.128795
C	-3.643537	-1.810581	1.368460
C	-0.045611	1.720129	0.096564
C	-1.133040	1.563250	-3.464290
C	-2.272037	0.815648	-3.376611
C	0.798112	2.631426	-2.388842
C	-0.584327	-2.067424	0.874539
C	1.097773	2.459725	-0.016769
C	1.528750	2.924176	-1.273711
C	0.596717	-1.561430	0.519261
C	1.771464	-1.354304	1.368186
C	1.898507	-1.901320	2.646768
C	2.814356	-0.562998	0.884968
C	3.020648	-1.651836	3.416819
C	3.938618	-0.311150	1.654956
C	4.045826	-0.853392	2.926223
H	-1.895448	0.267019	1.162104
H	-3.500273	0.589237	0.552265
H	-1.389466	-1.942423	-1.089543
H	-2.087246	-3.222696	-0.122527
H	-3.600258	-0.269851	-2.072131
H	-3.911003	-2.860113	1.238371
H	-4.573256	-1.244180	1.446737
H	-3.122347	-1.714252	2.333179
H	-0.338134	1.372970	1.076414
H	-0.786872	1.931971	-4.422247
H	-2.843261	0.583353	-4.265808
H	1.119671	2.983888	-3.361539
H	-0.758207	-2.379789	1.900765
H	1.680222	2.680380	0.867883
H	2.434513	3.511048	-1.351359
H	0.713577	-1.230048	-0.509594
H	1.119031	-2.540558	3.041551
H	2.732190	-0.129765	-0.104526
H	3.100773	-2.088629	4.403803
H	4.733233	0.307816	1.259123
H	4.923427	-0.662728	3.529692

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	1.456300
N1	C8	1.443241
N1	C2	1.450814
C2	C3	1.510897
C2	H24	1.094880
C2	H23	1.097000
C3	C4	1.424483
C3	C7	1.372600
C4	C5	1.423825
C4	C9	1.417677
C5	C12	1.414299
C5	C10	1.410771
C6	H25	1.092703
C6	C13	1.502294
C6	H26	1.094338
C7	H27	1.082878
C7	C11	1.404463
C8	H28	1.090861
C8	H30	1.100728
C8	H29	1.091474
C9	C14	1.366446
C9	H31	1.079905
C10	C11	1.365251
C10	H32	1.083268
C11	H33	1.082095
C12	C15	1.364936
C12	H34	1.083406
C13	H35	1.086713
C13	C16	1.333086
C14	H36	1.081917
C14	C15	1.407608
C15	H37	1.082060
C16	C17	1.464106
C16	H38	1.087204
C17	C19	1.395453
C17	C18	1.396474
C18	C20	1.383626
C18	H39	1.082618
C19	C21	1.385740
C19	H40	1.083301
C20	C22	1.388952
C20	H41	1.082287
C21	H42	1.082227
C21	C22	1.386232
C22	H43	1.081994

Total SCF energy

	Value	Units
Total Energy	-867.65940701	Eh
Nuclear Repulsion	1693.39223892	Eh
Electronic Energy	-2561.05164593	Eh
One Electron Energy	-4536.28074873	Eh
Two Electron Energy	1975.22910280	Eh
Potential Energy	-1731.31686043	Eh
Kinetic Energy	863.65745343	Eh
Virial Ratio	2.00463373
Dispersion correction	-0.022244346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62049	5.64161	0.02112
y	-5.71864	5.66311	-0.05553
z	5.37097	-5.11881	0.25216
μ [Debye]			0.65850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.65940701	Eh
Final Single Point Energy	-867.68165135
Nuclear Repulsion	1693.39223892	Eh
Dispersion correction	-0.022244346	Eh

Report data

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