naftifine_CONF87_gas

Title:	naftifine_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436080
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_CONF87_gas
N	-2.068529	-1.012655	0.339590
C	-1.520087	-0.868594	-0.996568
C	-1.824610	0.470383	-1.612054
C	-1.241083	1.663803	-1.096924
C	-1.547193	2.905482	-1.712754
C	-1.499050	-2.148853	1.041506
C	-2.666284	0.551033	-2.689870
C	-3.512122	-1.028638	0.337874
C	-0.345564	1.662783	-0.001716
C	-2.429155	2.936323	-2.817011
C	-2.975544	1.783032	-3.297716
C	-0.957304	4.089945	-1.215860
C	-0.094551	-1.868557	1.468995
C	0.216989	2.823697	0.450320
C	-0.092798	4.053793	-0.159469
C	0.971015	-2.560185	1.068268
C	2.366316	-2.307311	1.437351
C	2.798072	-1.089213	1.966829
C	3.314224	-3.311549	1.241295
C	4.124981	-0.894048	2.306242
C	4.643586	-3.119016	1.581818
C	5.054406	-1.908719	2.117949
H	-1.889585	-1.661923	-1.670128
H	-0.436509	-1.004080	-0.939223
H	-1.543114	-3.080812	0.451688
H	-2.106458	-2.323187	1.934657
H	-3.108039	-0.356796	-3.083747
H	-3.884548	-1.059493	1.362021
H	-3.940099	-1.886753	-0.205262
H	-3.897886	-0.120086	-0.122196
H	-0.109266	0.730013	0.488266
H	-2.659527	3.888851	-3.278636
H	-3.647334	1.806997	-4.145546
H	-1.198741	5.032450	-1.692261
H	0.017912	-1.031163	2.151484
H	0.903751	2.799589	1.286501
H	0.355381	4.966607	0.210005
H	0.810583	-3.407280	0.405620
H	2.094592	-0.276592	2.097921
H	3.001655	-4.259819	0.820340
H	4.439748	0.059173	2.710504
H	5.359846	-3.914662	1.424429
H	6.092317	-1.752134	2.379914

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	1.451874
N1	C2	1.451503
N1	C8	1.443682
C2	H24	1.093520
C2	H23	1.104347
C2	C3	1.504798
C3	C4	1.424821
C3	C7	1.369893
C4	C5	1.419407
C4	C9	1.414721
C5	C12	1.413444
C5	C10	1.413574
C6	H25	1.103800
C6	H26	1.094100
C6	C13	1.494634
C7	C11	1.408169
C7	H27	1.083716
C8	H30	1.089011
C8	H29	1.102054
C8	H28	1.090197
C9	H31	1.079805
C9	C14	1.366940
C10	H32	1.083272
C10	C11	1.363708
C11	H33	1.081985
C12	H34	1.083312
C12	C15	1.365518
C13	C16	1.332052
C13	H35	1.086125
C14	H36	1.082322
C14	C15	1.407461
C15	H37	1.081945
C16	C17	1.465276
C16	H38	1.087387
C17	C18	1.396611
C17	C19	1.394798
C18	C20	1.383466
C18	H39	1.082784
C19	H40	1.083567
C19	C21	1.385723
C20	H41	1.082191
C20	C22	1.388828
C21	C22	1.386012
C21	H42	1.082059
C22	H43	1.081852

Total SCF energy

	Value	Units
Total Energy	-867.66343172	Eh
Nuclear Repulsion	1625.92924175	Eh
Electronic Energy	-2493.59267347	Eh
One Electron Energy	-4401.20657844	Eh
Two Electron Energy	1907.61390496	Eh
Potential Energy	-1731.32042237	Eh
Kinetic Energy	863.65699065	Eh
Virial Ratio	2.00463893
Dispersion correction	-0.019272217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.96313	4.88430	-0.07883
y	-6.49874	6.23083	-0.26792
z	2.40231	-2.39712	0.00519
μ [Debye]			0.70998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66343172	Eh
Final Single Point Energy	-867.68270394
Nuclear Repulsion	1625.92924175	Eh
Dispersion correction	-0.019272217	Eh

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