naftifine_CONF15_gas

Title:	naftifine_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436121
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_CONF15_gas
N	-3.146969	-1.518275	-0.024531
C	-2.978387	-0.082795	-0.178133
C	-1.720864	0.285710	-0.933674
C	-0.780146	1.241649	-0.456174
C	0.400732	1.481161	-1.210665
C	-2.278417	-2.078298	0.999896
C	-1.484748	-0.345357	-2.127841
C	-4.526207	-1.867741	0.226514
C	-0.932449	1.944351	0.763237
C	0.600028	0.803202	-2.432142
C	-0.329536	-0.086219	-2.885853
C	1.371213	2.383200	-0.720639
C	-0.830050	-1.938290	0.666984
C	0.020201	2.818364	1.208215
C	1.190313	3.041106	0.461104
C	0.042935	-1.272301	1.419628
C	1.445630	-1.004435	1.100116
C	2.170770	-0.140521	1.919217
C	2.087369	-1.537728	-0.020251
C	3.486841	0.186793	1.633503
C	3.398681	-1.211072	-0.309606
C	4.107709	-0.347221	0.516502
H	-3.029624	0.424657	0.795535
H	-3.834706	0.291121	-0.746781
H	-2.525298	-3.141818	1.086529
H	-2.475636	-1.630970	1.991070
H	-2.193966	-1.086172	-2.475023
H	-4.631877	-2.952556	0.267658
H	-5.158696	-1.507936	-0.585781
H	-4.926543	-1.459469	1.168586
H	-1.818510	1.798998	1.364251
H	1.504322	0.993944	-2.996890
H	-0.177986	-0.606506	-3.822716
H	2.273421	2.537939	-1.299410
H	-0.523793	-2.387914	-0.271132
H	-0.126892	3.341412	2.144325
H	1.943939	3.725756	0.826757
H	-0.317866	-0.809954	2.334718
H	1.687699	0.294706	2.785630
H	1.554637	-2.205895	-0.683801
H	4.025648	0.863743	2.283597
H	3.874104	-1.633479	-1.185442
H	5.135002	-0.094900	0.288342

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	1.444800
N1	C6	1.455149
N1	C2	1.453484
C2	H23	1.099164
C2	H24	1.093826
C2	C3	1.512614
C3	C7	1.371142
C3	C4	1.423649
C4	C9	1.415609
C4	C5	1.421652
C5	C12	1.412669
C5	C10	1.411153
C6	C13	1.492716
C6	H26	1.105180
C6	H25	1.095231
C7	H27	1.082743
C7	C11	1.405791
C8	H29	1.090562
C8	H28	1.090726
C8	H30	1.102023
C9	H31	1.080486
C9	C14	1.367277
C10	H32	1.083084
C10	C11	1.364189
C11	H33	1.082302
C12	C15	1.364581
C12	H34	1.083005
C13	H35	1.084443
C13	C16	1.331209
C14	C15	1.406041
C14	H36	1.082367
C15	H37	1.081850
C16	C17	1.463350
C16	H38	1.086891
C17	C18	1.393952
C17	C19	1.396944
C18	H39	1.083260
C18	C20	1.385933
C19	C21	1.382017
C19	H40	1.081919
C20	C22	1.385041
C20	H41	1.082218
C21	C22	1.389753
C21	H42	1.082379
C22	H43	1.082152

Total SCF energy

	Value	Units
Total Energy	-867.65605817	Eh
Nuclear Repulsion	1774.02597472	Eh
Electronic Energy	-2641.68203289	Eh
One Electron Energy	-4697.95555566	Eh
Two Electron Energy	2056.27352277	Eh
Potential Energy	-1731.34120367	Eh
Kinetic Energy	863.68514550	Eh
Virial Ratio	2.00459764
Dispersion correction	-0.025909056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.13626	8.90745	-0.22880
y	-4.98107	5.00950	0.02843
z	3.16181	-3.02699	0.13481
μ [Debye]			0.67888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.65605817	Eh
Final Single Point Energy	-867.68196723
Nuclear Repulsion	1774.02597472	Eh
Dispersion correction	-0.025909056	Eh

Report data

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