naftifine_CONF91_gas

Title:	naftifine_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436077
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_CONF91_gas
N	-2.094358	-1.028624	0.340576
C	-1.553478	-0.889911	-0.999179
C	-1.838790	0.456275	-1.607933
C	-1.215724	1.634768	-1.104911
C	-1.505471	2.883958	-1.713512
C	-1.525340	-2.166408	1.040992
C	-2.701293	0.557846	-2.667329
C	-3.537888	-1.033263	0.348593
C	-0.295565	1.610982	-0.030560
C	-2.410569	2.936903	-2.798123
C	-2.994522	1.797449	-3.267605
C	-0.875703	4.053376	-1.230088
C	-0.127057	-1.876171	1.482105
C	0.305147	2.757652	0.408659
C	0.011511	3.995356	-0.193620
C	0.951373	-2.538162	1.065761
C	2.342316	-2.270537	1.440232
C	2.746807	-1.078497	2.045440
C	3.315016	-3.233344	1.171824
C	4.070952	-0.870223	2.387051
C	4.642158	-3.027482	1.513668
C	5.025559	-1.844593	2.125505
H	-1.942064	-1.674576	-1.672018
H	-0.472121	-1.044371	-0.950329
H	-1.557517	-3.094671	0.444882
H	-2.139427	-2.350731	1.927441
H	-3.172288	-0.338970	-3.052528
H	-3.919118	-0.121159	-0.108449
H	-3.903610	-1.061156	1.375288
H	-3.976896	-1.887500	-0.191966
H	-0.067654	0.672358	0.452419
H	-2.628096	3.895082	-3.254272
H	-3.683638	1.838318	-4.100765
H	-1.104553	5.001769	-1.700978
H	-0.031362	-1.051716	2.182589
H	1.011206	2.715856	1.227902
H	0.490532	4.896665	0.165298
H	0.806188	-3.370171	0.380840
H	2.023364	-0.296429	2.238703
H	3.024116	-4.160364	0.692102
H	4.363621	0.061969	2.852354
H	5.377650	-3.791464	1.298782
H	6.061119	-1.677744	2.390449

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	1.443560
N1	C2	1.451460
N1	C6	1.452211
C2	H24	1.093425
C2	H23	1.104269
C2	C3	1.504726
C3	C4	1.424812
C3	C7	1.369872
C4	C5	1.419445
C4	C9	1.414740
C5	C12	1.413451
C5	C10	1.413643
C6	H25	1.103655
C6	H26	1.094015
C6	C13	1.494662
C7	C11	1.408166
C7	H27	1.083741
C8	H28	1.089109
C8	H29	1.090245
C8	H30	1.102113
C9	H31	1.079920
C9	C14	1.366975
C10	H32	1.083281
C10	C11	1.363734
C11	H33	1.081992
C12	H34	1.083309
C12	C15	1.365570
C13	C16	1.332136
C13	H35	1.086076
C14	H36	1.082324
C14	C15	1.407435
C15	H37	1.081962
C16	C17	1.465119
C16	H38	1.087398
C17	C18	1.396728
C17	C19	1.394699
C18	C20	1.383270
C18	H39	1.082751
C19	H40	1.083569
C19	C21	1.385836
C20	H41	1.082194
C20	C22	1.388912
C21	C22	1.385845
C21	H42	1.082032
C22	H43	1.081859

Total SCF energy

	Value	Units
Total Energy	-867.66329268	Eh
Nuclear Repulsion	1628.50507922	Eh
Electronic Energy	-2496.16837190	Eh
One Electron Energy	-4406.36697590	Eh
Two Electron Energy	1910.19860399	Eh
Potential Energy	-1731.31976193	Eh
Kinetic Energy	863.65646925	Eh
Virial Ratio	2.00463937
Dispersion correction	-0.019349679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05845	4.98260	-0.07584
y	-6.48977	6.22315	-0.26663
z	2.41253	-2.40406	0.00848
μ [Debye]			0.70492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66329268	Eh
Final Single Point Energy	-867.68264236
Nuclear Repulsion	1628.50507922	Eh
Dispersion correction	-0.019349679	Eh

Report data

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