naftifine_CONF8_gas

Title:	naftifine_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436083
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_CONF8_gas
N	-2.763995	-1.391506	-0.388149
C	-3.135618	-0.006545	-0.145679
C	-2.011868	0.863618	0.347782
C	-0.894189	1.169615	-0.479557
C	0.164123	1.950293	0.049356
C	-2.234851	-2.048581	0.796901
C	-2.058609	1.366601	1.620466
C	-3.874498	-2.112619	-0.965629
C	-0.775475	0.688621	-1.802963
C	0.073037	2.441595	1.372297
C	-1.018650	2.163248	2.139884
C	1.304078	2.203599	-0.744786
C	-0.789087	-1.723200	1.062252
C	0.336322	0.958533	-2.552336
C	1.393470	1.716583	-2.017063
C	0.136200	-1.740721	0.105558
C	1.536922	-1.338056	0.223622
C	2.402444	-1.583434	-0.842370
C	2.044226	-0.662587	1.335999
C	3.728792	-1.185896	-0.799001
C	3.368078	-0.265650	1.383425
C	4.219116	-0.525986	0.316685
H	-3.964415	0.056085	0.581509
H	-3.529186	0.400476	-1.082968
H	-2.334404	-3.128303	0.648828
H	-2.837517	-1.819316	1.691206
H	-2.911201	1.139171	2.249686
H	-4.759400	-2.171354	-0.311688
H	-3.572834	-3.131325	-1.210484
H	-4.185963	-1.631578	-1.894380
H	-1.559389	0.069913	-2.215994
H	0.885753	3.039762	1.766312
H	-1.090425	2.544454	3.150106
H	2.117777	2.779566	-0.321856
H	-0.529165	-1.451046	2.079138
H	0.410925	0.574812	-3.561669
H	2.277478	1.904033	-2.611548
H	-0.178571	-2.024349	-0.894249
H	2.022966	-2.087880	-1.723000
H	1.389363	-0.415199	2.161370
H	4.379254	-1.388354	-1.640065
H	3.737975	0.260412	2.254234
H	5.253392	-0.209953	0.354009

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	C2	1.454308
N1	C8	1.444543
N1	C6	1.454677
C2	H23	1.104368
C2	C3	1.504494
C2	H24	1.095022
C3	C4	1.423844
C3	C7	1.369270
C4	C9	1.413100
C4	C5	1.417474
C5	C10	1.414160
C5	C12	1.412205
C6	H25	1.094366
C6	C13	1.505496
C6	H26	1.102520
C7	H27	1.083769
C7	C11	1.409240
C8	H29	1.090283
C8	H30	1.091325
C8	H28	1.101880
C9	H31	1.080701
C9	C14	1.367664
C10	H32	1.083309
C10	C11	1.363249
C11	H33	1.082136
C12	H34	1.082919
C12	C15	1.365234
C13	H35	1.084290
C13	C16	1.331062
C14	H36	1.082386
C14	C15	1.406669
C15	H37	1.081675
C16	H38	1.085882
C16	C17	1.462224
C17	C19	1.396781
C17	C18	1.394875
C18	C20	1.385322
C18	H39	1.083503
C19	C21	1.382893
C19	H40	1.082259
C20	H41	1.082349
C20	C22	1.385877
C21	C22	1.389235
C21	H42	1.082531
C22	H43	1.082126

Total SCF energy

	Value	Units
Total Energy	-867.65515962	Eh
Nuclear Repulsion	1783.81252973	Eh
Electronic Energy	-2651.46768935	Eh
One Electron Energy	-4717.62956396	Eh
Two Electron Energy	2066.16187461	Eh
Potential Energy	-1731.33787329	Eh
Kinetic Energy	863.68271368	Eh
Virial Ratio	2.00459943
Dispersion correction	-0.026347776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.38608	8.06851	-0.31757
y	-6.40333	6.33977	-0.06355
z	-0.42467	0.45968	0.03501
μ [Debye]			0.82799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.65515962	Eh
Final Single Point Energy	-867.68150739
Nuclear Repulsion	1783.81252973	Eh
Dispersion correction	-0.026347776	Eh

Report data

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