naftifine_CONF2_water

Title:	naftifine_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435966
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_CONF2_water
N	-3.106057	-0.775817	0.712677
C	-3.115044	-0.216269	-0.637800
C	-1.769372	0.215623	-1.150386
C	-1.049790	1.293988	-0.558274
C	0.263404	1.585808	-1.017799
C	-2.148628	-1.863406	0.877332
C	-1.202835	-0.467765	-2.195626
C	-4.448070	-1.228463	1.026222
C	-1.584207	2.088117	0.484840
C	0.818284	0.826952	-2.073872
C	0.091537	-0.168759	-2.662284
C	0.999554	2.628203	-0.406361
C	-0.746482	-1.386008	1.086282
C	-0.853588	3.099084	1.049313
C	0.457365	3.367587	0.607921
C	0.323004	-1.924258	0.500781
C	1.710054	-1.472767	0.635178
C	2.694427	-2.084846	-0.145257
C	2.094774	-0.413550	1.464591
C	4.011419	-1.650388	-0.113108
C	3.409061	0.021795	1.496381
C	4.375606	-0.591393	0.706629
H	-3.806685	0.631798	-0.638080
H	-3.526160	-0.943962	-1.355260
H	-2.187582	-2.591098	0.051112
H	-2.449139	-2.411985	1.775919
H	-1.749220	-1.284451	-2.651802
H	-5.151648	-0.399697	0.934962
H	-4.496285	-1.588984	2.054029
H	-4.802178	-2.036378	0.368990
H	-2.585754	1.897673	0.842128
H	1.823994	1.050077	-2.409090
H	0.511504	-0.743972	-3.477026
H	2.003806	2.831540	-0.758674
H	-0.635896	-0.560795	1.783005
H	-1.283470	3.695595	1.843437
H	1.028401	4.162719	1.069100
H	0.170787	-2.739382	-0.202126
H	2.417173	-2.905200	-0.797007
H	1.362807	0.088005	2.085266
H	4.752606	-2.137367	-0.733746
H	3.681680	0.848292	2.140053
H	5.400460	-0.245020	0.731292

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	1.458297
N1	C8	1.450585
N1	C2	1.461835
C2	C3	1.503366
C2	H23	1.094342
C2	H24	1.101500
C3	C4	1.425225
C3	C7	1.371317
C4	C9	1.415743
C4	C5	1.421549
C5	C12	1.415048
C5	C10	1.413876
C6	H26	1.094854
C6	C13	1.495855
C6	H25	1.101677
C7	C11	1.408039
C7	H27	1.083332
C8	H29	1.090269
C8	H30	1.100033
C8	H28	1.090964
C9	H31	1.080287
C9	C14	1.369119
C10	C11	1.365954
C10	H32	1.083332
C11	H33	1.082149
C12	C15	1.367269
C12	H34	1.083509
C13	H35	1.085647
C13	C16	1.332788
C14	H36	1.082246
C14	C15	1.409084
C15	H37	1.082129
C16	C17	1.464860
C16	H38	1.087049
C17	C19	1.399241
C17	C18	1.397394
C18	C20	1.387175
C18	H39	1.083803
C19	C21	1.384878
C19	H40	1.082853
C20	C22	1.387830
C20	H41	1.082450
C21	H42	1.082466
C21	C22	1.390653
C22	H43	1.082085

Solvation input


CPCM Dielectric	-0.02201100Eh
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	-867.66867607	Eh
Nuclear Repulsion	1751.97881489	Eh
Electronic Energy	-2619.64749096	Eh
One Electron Energy	-4655.08689487	Eh
Two Electron Energy	2035.43940391	Eh
Potential Energy	-1731.30549033	Eh
Kinetic Energy	863.63681426	Eh
Virial Ratio	2.00466847
Dispersion correction	-0.024564628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.87454	8.36848	-0.50606
y	-5.30349	4.95504	-0.34845
z	2.47249	-2.68604	-0.21355
μ [Debye]			1.65337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66867607	Eh
Final Single Point Energy	-867.6932407
CPCM Dielectric	-0.022011	Eh
Nuclear Repulsion	1751.97881489	Eh
Dispersion correction	-0.024564628	Eh

Report data

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