naftifine_CONF84_octanol

Title:	naftifine_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436009
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_CONF84_octanol
N	-1.696646	-1.457496	-0.684935
C	-2.771672	-0.570678	-1.087924
C	-2.589319	0.836943	-0.584039
C	-1.464465	1.623916	-0.974488
C	-1.329476	2.941330	-0.458741
C	-1.610634	-1.682409	0.740050
C	-3.519818	1.380191	0.264384
C	-1.714062	-2.696187	-1.428023
C	-0.475164	1.154198	-1.873568
C	-2.314919	3.453972	0.417852
C	-3.391929	2.691213	0.765544
C	-0.213301	3.725868	-0.833826
C	-0.214201	-1.942035	1.221418
C	0.591079	1.938658	-2.222521
C	0.730052	3.237026	-1.693755
C	0.888691	-1.648931	0.532155
C	2.271777	-1.844149	0.977356
C	3.287538	-1.112473	0.356392
C	2.630496	-2.736399	1.992378
C	4.611379	-1.246551	0.748220
C	3.953225	-2.873803	2.381772
C	4.951090	-2.128755	1.764181
H	-3.761029	-0.935684	-0.767866
H	-2.796087	-0.563709	-2.182274
H	-2.265785	-2.506576	1.069893
H	-1.982964	-0.800155	1.272050
H	-4.375432	0.785287	0.562180
H	-2.627442	-3.289807	-1.265479
H	-0.863414	-3.318813	-1.148301
H	-1.634113	-2.497509	-2.498488
H	-0.554509	0.158318	-2.284726
H	-2.202713	4.460058	0.804314
H	-4.148742	3.083455	1.432616
H	-0.120094	4.726723	-0.429036
H	-0.141821	-2.357907	2.222669
H	1.335454	1.558010	-2.910559
H	1.580922	3.844948	-1.973325
H	0.773598	-1.195980	-0.448178
H	3.032604	-0.421409	-0.439144
H	1.873478	-3.344202	2.472861
H	5.378642	-0.661894	0.256317
H	4.208978	-3.575066	3.166126
H	5.983702	-2.241043	2.068838

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	1.445187
N1	C8	1.444589
N1	C2	1.450699
C2	H24	1.094645
C2	H23	1.102041
C2	C3	1.506171
C3	C4	1.427261
C3	C7	1.371411
C4	C9	1.416932
C4	C5	1.421195
C5	C10	1.415032
C5	C12	1.414933
C6	H26	1.095457
C6	H25	1.103300
C6	C13	1.499715
C7	C11	1.409360
C7	H27	1.083821
C8	H30	1.091678
C8	H29	1.090646
C8	H28	1.101394
C9	C14	1.368948
C9	H31	1.080335
C10	C11	1.364786
C10	H32	1.083583
C11	H33	1.082407
C12	C15	1.366879
C12	H34	1.083630
C13	C16	1.333178
C13	H35	1.086596
C14	C15	1.408782
C14	H36	1.082767
C15	H37	1.082455
C16	C17	1.466029
C16	H38	1.086031
C17	C19	1.398234
C17	C18	1.397396
C18	C20	1.387105
C18	H39	1.084176
C19	C21	1.385684
C19	H40	1.083220
C20	H41	1.082813
C20	C22	1.387755
C21	H42	1.082770
C21	C22	1.390054
C22	H43	1.082456

Solvation input


CPCM Dielectric	-0.01802176Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.68227756	Eh
Nuclear Repulsion	1650.78639191	Eh
Electronic Energy	-2518.46866946	Eh
One Electron Energy	-4452.14680590	Eh
Two Electron Energy	1933.67813644	Eh
Potential Energy	-1731.30161438	Eh
Kinetic Energy	863.61933682	Eh
Virial Ratio	2.00470455
Dispersion correction	-0.019857687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.15306	2.53866	-0.61440
y	-8.57022	8.32490	-0.24532
z	-1.05949	1.10129	0.04180
μ [Debye]			1.68493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68227756	Eh
Final Single Point Energy	-867.70213524
CPCM Dielectric	-0.01802176	Eh
Nuclear Repulsion	1650.78639191	Eh
Dispersion correction	-0.019857687	Eh

Report data

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