naftifine_CONF13_water

Title:	naftifine_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435987
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_CONF13_water
N	-3.152410	-1.546323	-0.038343
C	-2.998387	-0.105324	-0.222834
C	-1.768193	0.285692	-1.011237
C	-0.786532	1.197409	-0.521189
C	0.358227	1.477066	-1.320077
C	-2.253002	-2.063644	0.989230
C	-1.600637	-0.254157	-2.263429
C	-4.520340	-1.837215	0.351304
C	-0.863768	1.815035	0.752539
C	0.487474	0.885836	-2.596383
C	-0.480498	0.041858	-3.061032
C	1.372230	2.329196	-0.819739
C	-0.808762	-1.902780	0.651494
C	0.127952	2.640314	1.207397
C	1.264661	2.900255	0.416596
C	0.063681	-1.297877	1.458058
C	1.472556	-1.018269	1.171626
C	2.218757	-0.300314	2.109200
C	2.095683	-1.377603	-0.028602
C	3.537037	0.053969	1.860321
C	3.411338	-1.025628	-0.278075
C	4.139163	-0.305235	0.663162
H	-3.043610	0.414679	0.741866
H	-3.870564	0.243621	-0.781048
H	-2.474366	-3.130318	1.100246
H	-2.453337	-1.600457	1.969676
H	-2.345746	-0.936014	-2.652206
H	-4.815925	-1.356975	1.295806
H	-4.652952	-2.912698	0.472813
H	-5.213582	-1.504433	-0.421415
H	-1.716568	1.636055	1.390872
H	1.362042	1.110786	-3.194874
H	-0.389866	-0.410320	-4.040184
H	2.240562	2.519151	-1.439169
H	-0.491872	-2.309310	-0.303693
H	0.039888	3.096058	2.185008
H	2.046701	3.547852	0.790707
H	-0.299290	-0.905325	2.404331
H	1.752476	-0.006316	3.042298
H	1.547374	-1.924959	-0.785014
H	4.090769	0.616956	2.600496
H	3.870580	-1.306740	-1.217102
H	5.164276	-0.023952	0.460796

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	1.451784
N1	C6	1.460295
N1	C2	1.460903
C2	H23	1.096857
C2	C3	1.512564
C2	H24	1.092730
C3	C4	1.426546
C3	C7	1.373862
C4	C9	1.417678
C4	C5	1.423694
C5	C10	1.412521
C5	C12	1.415862
C6	C13	1.491902
C6	H26	1.102702
C6	H25	1.095043
C7	H27	1.082249
C7	C11	1.406594
C8	H30	1.090148
C8	H29	1.090419
C8	H28	1.100039
C9	H31	1.080172
C9	C14	1.368024
C10	H32	1.083357
C10	C11	1.365711
C11	H33	1.082321
C12	C15	1.366091
C12	H34	1.083410
C13	H35	1.085388
C13	C16	1.333270
C14	C15	1.408916
C14	H36	1.082211
C15	H37	1.082094
C16	H38	1.086866
C16	C17	1.464634
C17	C18	1.396897
C17	C19	1.399270
C18	C20	1.387559
C18	H39	1.083755
C19	C21	1.384583
C19	H40	1.082774
C20	H41	1.082327
C20	C22	1.387362
C21	C22	1.390907
C21	H42	1.082450
C22	H43	1.082095

Solvation input


CPCM Dielectric	-0.02320983Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.66858299	Eh
Nuclear Repulsion	1766.21638664	Eh
Electronic Energy	-2633.88496963	Eh
One Electron Energy	-4683.61316831	Eh
Two Electron Energy	2049.72819869	Eh
Potential Energy	-1731.30955778	Eh
Kinetic Energy	863.64097479	Eh
Virial Ratio	2.00466352
Dispersion correction	-0.025513809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.05897	8.61444	-0.44452
y	-4.75393	4.86865	0.11472
z	3.58772	-3.19533	0.39239
μ [Debye]			1.53507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66858299	Eh
Final Single Point Energy	-867.6940968
CPCM Dielectric	-0.02320983	Eh
Nuclear Repulsion	1766.21638664	Eh
Dispersion correction	-0.025513809	Eh

Report data

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