naftifine_CONF213_octanol

Title:	naftifine_CONF213_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436040
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_CONF213_octanol
N	-0.545845	-0.416636	-0.074113
C	-1.939722	-0.072439	-0.313141
C	-2.078013	1.061733	-1.300165
C	-2.522711	2.367208	-0.940664
C	-2.605735	3.369774	-1.950402
C	-0.434489	-1.684607	0.628493
C	-1.738548	0.810339	-2.607521
C	0.150450	0.638430	0.630385
C	-2.883360	2.732223	0.381937
C	-2.248962	3.057028	-3.280087
C	-1.823629	1.799074	-3.602221
C	-3.041527	4.672305	-1.608372
C	0.963060	-2.211994	0.598896
C	-3.300160	4.000270	0.680936
C	-3.382815	4.985093	-0.323510
C	1.644856	-2.576053	1.685743
C	2.998605	-3.138718	1.728929
C	3.818767	-3.248602	0.600896
C	3.501427	-3.585917	2.953040
C	5.087468	-3.794936	0.697393
C	4.772034	-4.135178	3.050516
C	5.570855	-4.243535	1.921677
H	-2.474079	0.137564	0.623758
H	-2.429356	-0.950587	-0.741289
H	-1.084744	-2.403854	0.118695
H	-0.793652	-1.622463	1.669521
H	-1.399021	-0.181582	-2.881715
H	0.110292	1.570238	0.065807
H	1.204009	0.384612	0.751846
H	-0.261365	0.833422	1.632992
H	-2.831239	2.002371	1.177860
H	-2.319966	3.828016	-4.038109
H	-1.552469	1.556452	-4.621613
H	-3.097811	5.422003	-2.389068
H	1.400896	-2.309563	-0.390526
H	-3.569101	4.250658	1.699266
H	-3.715622	5.984316	-0.073599
H	1.162726	-2.463048	2.653724
H	3.469670	-2.901171	-0.363547
H	2.884805	-3.503874	3.840742
H	5.705780	-3.869726	-0.188299
H	5.137524	-4.477722	4.010329
H	6.563045	-4.670522	1.992645

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	1.447173
N1	C6	1.453893
N1	C2	1.455506
C2	H24	1.092793
C2	H23	1.098826
C2	C3	1.509863
C3	C4	1.425224
C3	C7	1.373905
C4	C5	1.425343
C4	C9	1.418653
C5	C10	1.411793
C5	C12	1.415446
C6	H26	1.102996
C6	C13	1.494040
C6	H25	1.095464
C7	H27	1.083683
C7	C11	1.405085
C8	H29	1.090487
C8	H30	1.101288
C8	H28	1.090242
C9	C14	1.367869
C9	H31	1.081154
C10	H32	1.083541
C10	C11	1.366428
C11	H33	1.082383
C12	C15	1.365717
C12	H34	1.083836
C13	H35	1.086359
C13	C16	1.333650
C14	C15	1.409120
C14	H36	1.082598
C15	H37	1.082434
C16	H38	1.087293
C16	C17	1.466661
C17	C18	1.398999
C17	C19	1.396877
C18	H39	1.082925
C18	C20	1.384700
C19	C21	1.387671
C19	H40	1.083960
C20	H41	1.082753
C20	C22	1.390603
C21	H42	1.082664
C21	C22	1.387131
C22	H43	1.082495

Solvation input


CPCM Dielectric	-0.01934209Eh
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	-867.68340927	Eh
Nuclear Repulsion	1553.73685034	Eh
Electronic Energy	-2421.42025961	Eh
One Electron Energy	-4257.58679102	Eh
Two Electron Energy	1836.16653141	Eh
Potential Energy	-1731.29910455	Eh
Kinetic Energy	863.61569528	Eh
Virial Ratio	2.00471010
Dispersion correction	-0.017634681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93698	-2.17095	-0.23396
y	-3.20353	3.16726	-0.03628
z	4.32694	-4.00944	0.31750
μ [Debye]			1.00669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68340927	Eh
Final Single Point Energy	-867.70104395
CPCM Dielectric	-0.01934209	Eh
Nuclear Repulsion	1553.73685034	Eh
Dispersion correction	-0.017634681	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License