naftifine_CONF92_gas

Title:	naftifine_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436076
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_CONF92_gas
N	-2.129383	-1.011922	0.399095
C	-1.588141	-0.933162	-0.944764
C	-1.839996	0.395412	-1.605102
C	-1.174934	1.574588	-1.160443
C	-1.422691	2.802020	-1.828967
C	-1.581216	-2.135016	1.139762
C	-2.706095	0.477281	-2.663191
C	-3.572249	-0.979236	0.410433
C	-0.251386	1.570466	-0.088885
C	-2.332104	2.835105	-2.910697
C	-2.960252	1.696113	-3.320555
C	-0.745610	3.969391	-1.408704
C	-0.183412	-1.839277	1.578705
C	0.395229	2.714374	0.288931
C	0.146149	3.929824	-0.375171
C	0.896552	-2.509393	1.179726
C	2.287344	-2.214744	1.533937
C	3.271664	-3.170950	1.285386
C	2.681586	-0.995575	2.090053
C	4.600927	-2.929444	1.594398
C	4.007546	-0.751791	2.398791
C	4.974858	-1.717820	2.153478
H	-1.996382	-1.732102	-1.588534
H	-0.510706	-1.111312	-0.891374
H	-1.617630	-3.081015	0.572499
H	-2.204418	-2.285335	2.026232
H	-3.208514	-0.420266	-3.004448
H	-4.036160	-1.832176	-0.111876
H	-3.930416	-0.066317	-0.064112
H	-3.935490	-0.976749	1.438637
H	-0.057534	0.649651	0.441275
H	-2.516535	3.776907	-3.413115
H	-3.652553	1.721295	-4.151608
H	-0.941150	4.900703	-1.926360
H	-0.088378	-0.993880	2.253824
H	1.103558	2.687175	1.106843
H	0.662425	4.828973	-0.065764
H	0.754227	-3.363715	0.522185
H	2.989517	-4.120002	0.845122
H	1.948247	-0.219241	2.268711
H	5.345848	-3.688131	1.393710
H	4.291347	0.201908	2.824364
H	6.012338	-1.522052	2.389487

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	1.443281
N1	C2	1.450897
N1	C6	1.452727
C2	H24	1.093368
C2	H23	1.104267
C2	C3	1.504854
C3	C4	1.424951
C3	C7	1.369811
C4	C5	1.419471
C4	C9	1.414636
C5	C12	1.413441
C5	C10	1.413601
C6	H25	1.103643
C6	H26	1.093986
C6	C13	1.494653
C7	C11	1.407933
C7	H27	1.083731
C8	H29	1.089448
C8	H30	1.090483
C8	H28	1.102509
C9	H31	1.080069
C9	C14	1.367253
C10	H32	1.083250
C10	C11	1.363765
C11	H33	1.081926
C12	H34	1.083303
C12	C15	1.365646
C13	C16	1.332127
C13	H35	1.086054
C14	H36	1.082335
C14	C15	1.407264
C15	H37	1.082009
C16	C17	1.465123
C16	H38	1.087420
C17	C19	1.396805
C17	C18	1.394630
C18	H39	1.083577
C18	C20	1.385913
C19	C21	1.383083
C19	H40	1.082774
C20	C22	1.385795
C20	H41	1.082030
C21	H42	1.082219
C21	C22	1.388914
C22	H43	1.081846

Total SCF energy

	Value	Units
Total Energy	-867.66310714	Eh
Nuclear Repulsion	1631.74475527	Eh
Electronic Energy	-2499.40786242	Eh
One Electron Energy	-4412.84981514	Eh
Two Electron Energy	1913.44195273	Eh
Potential Energy	-1731.31909073	Eh
Kinetic Energy	863.65598359	Eh
Virial Ratio	2.00463972
Dispersion correction	-0.019473893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.21467	5.13355	-0.08112
y	-6.28187	6.02331	-0.25856
z	2.64705	-2.64031	0.00674
μ [Debye]			0.68900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66310714	Eh
Final Single Point Energy	-867.68258103
Nuclear Repulsion	1631.74475527	Eh
Dispersion correction	-0.019473893	Eh

Report data

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