naftifine_CONF138_water

Title:	naftifine_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435984
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_CONF138_water
N	-2.910655	-1.318397	0.430191
C	-3.283130	-0.125427	-0.323186
C	-2.223511	0.494889	-1.211969
C	-1.362736	1.547641	-0.773719
C	-0.308257	1.980666	-1.625776
C	-1.967354	-1.123303	1.520032
C	-2.048896	-0.016030	-2.475349
C	-2.564296	-2.453352	-0.396304
C	-1.485569	2.171318	0.493453
C	-0.158998	1.402136	-2.907247
C	-1.022965	0.432416	-3.328737
C	0.591449	2.975831	-1.174671
C	-0.513534	-1.029963	1.155755
C	-0.603307	3.134546	0.901337
C	0.455244	3.537257	0.063984
C	0.453354	-1.700842	1.782849
C	1.889926	-1.587520	1.507742
C	2.759744	-2.542349	2.039279
C	2.436840	-0.554250	0.738286
C	4.124887	-2.484568	1.797217
C	3.799373	-0.496383	0.496044
C	4.651315	-1.461817	1.021187
H	-3.677947	0.605663	0.383241
H	-4.125365	-0.405917	-0.960146
H	-2.089898	-1.944685	2.233541
H	-2.264342	-0.217221	2.056765
H	-2.715802	-0.794618	-2.826757
H	-1.636388	-2.343973	-0.971638
H	-3.368575	-2.657224	-1.104979
H	-2.451510	-3.338030	0.233113
H	-2.286248	1.885865	1.161246
H	0.646679	1.743032	-3.546276
H	-0.918881	-0.004534	-4.313287
H	1.396319	3.284201	-1.831096
H	-0.246910	-0.357626	0.349581
H	-0.719032	3.591053	1.875697
H	1.152166	4.293092	0.401498
H	0.182375	-2.403189	2.567806
H	2.357031	-3.343960	2.647267
H	1.799710	0.223171	0.333173
H	4.777197	-3.238786	2.218132
H	4.201332	0.312623	-0.100353
H	5.715547	-1.410783	0.832184

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	1.459278
N1	C6	1.454521
N1	C8	1.446092
C2	H23	1.090602
C2	C3	1.515757
C2	H24	1.092590
C3	C4	1.428735
C3	C7	1.373921
C4	C9	1.417669
C4	C5	1.423179
C5	C12	1.415387
C5	C10	1.413911
C6	C13	1.501667
C6	H25	1.094888
C6	H26	1.094198
C7	C11	1.407803
C7	H27	1.083721
C8	H30	1.091578
C8	H28	1.097263
C8	H29	1.091169
C9	H31	1.080980
C9	C14	1.368417
C10	H32	1.083367
C10	C11	1.365449
C11	H33	1.082173
C12	H34	1.083421
C12	C15	1.366754
C13	C16	1.333491
C13	H35	1.083071
C14	H36	1.082205
C14	C15	1.408498
C15	H37	1.082082
C16	C17	1.467060
C16	H38	1.087602
C17	C19	1.399580
C17	C18	1.396715
C18	C20	1.387641
C18	H39	1.083701
C19	C21	1.385109
C19	H40	1.083713
C20	H41	1.082369
C20	C22	1.387577
C21	H42	1.082475
C21	C22	1.390555
C22	H43	1.082089

Solvation input


CPCM Dielectric	-0.02180175Eh
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	-867.66805624	Eh
Nuclear Repulsion	1694.25849513	Eh
Electronic Energy	-2561.92655136	Eh
One Electron Energy	-4538.74791761	Eh
Two Electron Energy	1976.82136624	Eh
Potential Energy	-1731.29697473	Eh
Kinetic Energy	863.62891849	Eh
Virial Ratio	2.00467694
Dispersion correction	-0.022015682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91461	4.01264	0.09802
y	-6.13914	6.22884	0.08970
z	1.58967	-1.73657	-0.14691
μ [Debye]			0.50349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.66805624	Eh
Final Single Point Energy	-867.69007192
CPCM Dielectric	-0.02180175	Eh
Nuclear Repulsion	1694.25849513	Eh
Dispersion correction	-0.022015682	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License