naftifine_CONF92_octanol

Title:	naftifine_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436004
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_CONF92_octanol
N	-2.157603	-0.998936	0.409205
C	-1.598702	-0.923847	-0.932458
C	-1.841537	0.403757	-1.597841
C	-1.158488	1.579936	-1.167059
C	-1.410615	2.810811	-1.831838
C	-1.586575	-2.112121	1.157277
C	-2.721491	0.491687	-2.645793
C	-3.602453	-1.059900	0.377121
C	-0.215145	1.571761	-0.110549
C	-2.332865	2.849716	-2.904144
C	-2.972582	1.711957	-3.304246
C	-0.725923	3.977703	-1.417442
C	-0.188845	-1.802722	1.585824
C	0.438338	2.715010	0.262411
C	0.179580	3.933980	-0.394169
C	0.885809	-2.491916	1.200172
C	2.280079	-2.201363	1.549374
C	3.260779	-3.156169	1.271999
C	2.681930	-0.992418	2.126964
C	4.594938	-2.922443	1.572269
C	4.013479	-0.757755	2.425845
C	4.977479	-1.721160	2.151055
H	-2.001903	-1.722490	-1.576217
H	-0.522439	-1.102959	-0.870142
H	-1.618568	-3.059301	0.594685
H	-2.202147	-2.260662	2.049535
H	-3.238825	-0.400979	-2.978051
H	-3.991998	-1.944674	-0.150865
H	-4.011507	-0.177350	-0.115843
H	-3.998954	-1.074465	1.393531
H	-0.001638	0.649240	0.410887
H	-2.517467	3.792728	-3.404901
H	-3.674128	1.739035	-4.128134
H	-0.927815	4.910587	-1.930586
H	-0.086773	-0.944132	2.243727
H	1.158945	2.683609	1.070017
H	0.699510	4.832274	-0.086877
H	0.739246	-3.356423	0.557073
H	2.972058	-4.095744	0.815109
H	1.953083	-0.218702	2.335345
H	5.336296	-3.679291	1.349733
H	4.303240	0.186823	2.868704
H	6.018136	-1.532170	2.381249

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	1.457692
N1	C2	1.455358
N1	C8	1.446491
C2	H24	1.092843
C2	H23	1.102192
C2	C3	1.504738
C3	C4	1.426719
C3	C7	1.371224
C4	C5	1.421461
C4	C9	1.416396
C5	C12	1.414978
C5	C10	1.414885
C6	H25	1.102127
C6	H26	1.094129
C6	C13	1.494332
C7	C11	1.409137
C7	H27	1.083920
C8	H29	1.090520
C8	H28	1.101517
C8	H30	1.091107
C9	H31	1.080984
C9	C14	1.368633
C10	H32	1.083562
C10	C11	1.365216
C11	H33	1.082447
C12	H34	1.083674
C12	C15	1.367090
C13	C16	1.333641
C13	H35	1.086477
C14	H36	1.082815
C14	C15	1.408524
C15	H37	1.082445
C16	C17	1.466408
C16	H38	1.087396
C17	C19	1.398800
C17	C18	1.396554
C18	H39	1.083932
C18	C20	1.387361
C19	C21	1.384709
C19	H40	1.083179
C20	C22	1.387232
C20	H41	1.082568
C21	H42	1.082734
C21	C22	1.390307
C22	H43	1.082439

Solvation input


CPCM Dielectric	-0.01922754Eh
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	-867.68501131	Eh
Nuclear Repulsion	1629.83491238	Eh
Electronic Energy	-2497.51992369	Eh
One Electron Energy	-4409.93652899	Eh
Two Electron Energy	1912.41660529	Eh
Potential Energy	-1731.30450786	Eh
Kinetic Energy	863.61949655	Eh
Virial Ratio	2.00470753
Dispersion correction	-0.019382227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.25370	5.05903	-0.19467
y	-6.50250	6.07730	-0.42520
z	2.58184	-2.68154	-0.09970
μ [Debye]			1.21537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68501131	Eh
Final Single Point Energy	-867.70439354
CPCM Dielectric	-0.01922754	Eh
Nuclear Repulsion	1629.83491238	Eh
Dispersion correction	-0.019382227	Eh

Report data

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