naftifine_CONF104_octanol

Title:	naftifine_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436069
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_CONF104_octanol
N	-0.665866	0.152595	0.638172
C	-0.023159	1.021899	-0.333076
C	-0.969315	1.483272	-1.410034
C	-2.066714	2.344137	-1.113038
C	-2.941807	2.738911	-2.161573
C	0.134526	-0.044765	1.839810
C	-0.778468	1.069500	-2.703549
C	-1.116673	-1.093567	0.059516
C	-2.316271	2.841021	0.189843
C	-2.707321	2.276865	-3.478279
C	-1.643490	1.463749	-3.743765
C	-4.030745	3.594949	-1.873862
C	1.419043	-0.795542	1.635770
C	-3.372050	3.676685	0.435427
C	-4.244411	4.054579	-0.604063
C	1.619998	-2.036871	2.081892
C	2.814959	-2.864897	1.889279
C	2.788734	-4.192068	2.323986
C	3.982112	-2.396431	1.276913
C	3.881191	-5.028401	2.144501
C	5.073385	-3.229765	1.098506
C	5.028861	-4.551231	1.528853
H	0.837974	0.541009	-0.822153
H	0.375388	1.888814	0.203628
H	-0.482288	-0.571754	2.573251
H	0.350460	0.942704	2.260452
H	0.055916	0.417055	-2.933226
H	-0.318610	-1.690178	-0.405808
H	-1.873065	-0.906173	-0.703608
H	-1.583239	-1.709508	0.830204
H	-1.666901	2.555184	1.005317
H	-3.380608	2.582271	-4.270413
H	-1.460812	1.112957	-4.751423
H	-4.693069	3.885538	-2.680896
H	2.191839	-0.287892	1.065249
H	-3.541654	4.048886	1.437842
H	-5.078982	4.711288	-0.394551
H	0.817418	-2.514828	2.639484
H	1.896125	-4.574805	2.805475
H	4.045821	-1.370865	0.935297
H	3.833850	-6.054472	2.486679
H	5.966259	-2.846148	0.621100
H	5.883460	-5.200207	1.387032

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	1.446025
N1	C2	1.453301
N1	C6	1.457228
C2	H24	1.094729
C2	H23	1.100909
C2	C3	1.505960
C3	C4	1.426036
C3	C7	1.371427
C4	C5	1.421640
C4	C9	1.416570
C5	C12	1.414696
C5	C10	1.414986
C6	C13	1.501760
C6	H26	1.094834
C6	H25	1.093669
C7	C11	1.409165
C7	H27	1.083805
C8	H28	1.099716
C8	H29	1.090690
C8	H30	1.091342
C9	H31	1.080917
C9	C14	1.368691
C10	C11	1.365056
C10	H32	1.083543
C11	H33	1.082498
C12	C15	1.367224
C12	H34	1.083706
C13	H35	1.086470
C13	C16	1.334281
C14	H36	1.082652
C14	C15	1.408672
C15	H37	1.082437
C16	C17	1.466512
C16	H38	1.087882
C17	C19	1.398820
C17	C18	1.396797
C18	C20	1.387491
C18	H39	1.084007
C19	H40	1.082842
C19	C21	1.384612
C20	H41	1.082658
C20	C22	1.387033
C21	H42	1.082729
C21	C22	1.390487
C22	H43	1.082415

Solvation input


CPCM Dielectric	-0.01934051Eh
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	-867.68358961	Eh
Nuclear Repulsion	1576.26084688	Eh
Electronic Energy	-2443.94443649	Eh
One Electron Energy	-4302.67592492	Eh
Two Electron Energy	1858.73148843	Eh
Potential Energy	-1731.30056321	Eh
Kinetic Energy	863.61697360	Eh
Virial Ratio	2.00470882
Dispersion correction	-0.018312069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.08785	-1.74371	0.34413
y	-4.80021	4.61466	-0.18554
z	3.00404	-3.04552	-0.04149
μ [Debye]			0.99934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68358961	Eh
Final Single Point Energy	-867.70190168
CPCM Dielectric	-0.01934051	Eh
Nuclear Repulsion	1576.26084688	Eh
Dispersion correction	-0.018312069	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License