naftifine_CONF178_gas

Title:	naftifine_CONF178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436109
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_CONF178_gas
N	-0.208235	-0.065316	0.276120
C	-1.500386	0.576967	0.185847
C	-1.646832	1.451699	-1.038999
C	-2.643548	2.469082	-1.092867
C	-2.763636	3.258769	-2.268649
C	-0.234931	-1.266452	1.087865
C	-0.848114	1.241071	-2.131905
C	0.817083	0.861666	0.705377
C	-3.539235	2.729259	-0.027520
C	-1.905010	3.014273	-3.363150
C	-0.971811	2.022228	-3.295603
C	-3.745733	4.272692	-2.327815
C	1.023405	-2.057039	0.933695
C	-4.482289	3.716051	-0.115170
C	-4.587022	4.502047	-1.276615
C	1.768433	-2.478267	1.954017
C	3.003476	-3.262193	1.886024
C	3.566512	-3.735326	3.071309
C	3.661544	-3.548812	0.687684
C	4.739002	-4.474221	3.065984
C	4.832124	-4.285140	0.679688
C	5.377313	-4.753509	1.868495
H	-1.712944	1.161466	1.095666
H	-2.272499	-0.198743	0.143114
H	-1.076067	-1.879307	0.746473
H	-0.414083	-1.056201	2.156933
H	-0.102316	0.458643	-2.087123
H	0.840190	1.728298	0.045555
H	1.798212	0.389560	0.668706
H	0.658375	1.225112	1.733575
H	-3.489828	2.138254	0.876401
H	-2.001930	3.622797	-4.253838
H	-0.317582	1.829878	-4.135744
H	-3.822798	4.868987	-3.228900
H	1.299190	-2.285062	-0.091409
H	-5.153911	3.893113	0.714469
H	-5.335031	5.281483	-1.335277
H	1.442517	-2.223324	2.959444
H	3.075838	-3.520811	4.013361
H	3.262960	-3.185493	-0.250684
H	5.153927	-4.830287	3.999800
H	5.326539	-4.492786	-0.260253
H	6.294253	-5.327473	1.858623

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	1.449955
N1	C8	1.447354
N1	C2	1.445798
C2	H23	1.102085
C2	C3	1.512234
C2	H24	1.095313
C3	C4	1.425276
C3	C7	1.369948
C4	C9	1.415949
C4	C5	1.421439
C5	C10	1.412427
C5	C12	1.412818
C6	C13	1.494057
C6	H25	1.095285
C6	H26	1.104177
C7	C11	1.407018
C7	H27	1.081857
C8	H30	1.102031
C8	H28	1.089472
C8	H29	1.089423
C9	C14	1.367769
C9	H31	1.081111
C10	H32	1.083061
C10	C11	1.363663
C11	H33	1.082059
C12	H34	1.083264
C12	C15	1.365794
C13	C16	1.331750
C13	H35	1.085767
C14	C15	1.406312
C14	H36	1.082002
C15	H37	1.081887
C16	H38	1.087245
C16	C17	1.464409
C17	C18	1.394907
C17	C19	1.396862
C18	C20	1.385903
C18	H39	1.083623
C19	H40	1.082314
C19	C21	1.382932
C20	H41	1.082108
C20	C22	1.385432
C21	H42	1.082152
C21	C22	1.389195
C22	H43	1.081809

Total SCF energy

	Value	Units
Total Energy	-867.66249568	Eh
Nuclear Repulsion	1544.53962872	Eh
Electronic Energy	-2412.20212440	Eh
One Electron Energy	-4238.34488347	Eh
Two Electron Energy	1826.14275907	Eh
Potential Energy	-1731.31525161	Eh
Kinetic Energy	863.65275594	Eh
Virial Ratio	2.00464277
Dispersion correction	-0.017147616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.26533	-3.25047	0.01486
y	-2.23490	2.18112	-0.05379
z	5.07121	-4.81484	0.25637
μ [Debye]			0.66690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66249568	Eh
Final Single Point Energy	-867.67964329
Nuclear Repulsion	1544.53962872	Eh
Dispersion correction	-0.017147616	Eh

Report data

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