naftifine_CONF183_octanol

Title:	naftifine_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436045
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_CONF183_octanol
N	-1.519294	-0.964263	0.415802
C	-2.550122	-0.133231	-0.188170
C	-2.286714	1.340332	0.010905
C	-2.138926	2.258838	-1.069238
C	-1.886986	3.631476	-0.777598
C	-0.233058	-0.790420	-0.240481
C	-2.182481	1.804892	1.299904
C	-1.928021	-2.352915	0.417184
C	-2.221235	1.880386	-2.434092
C	-1.787615	4.056556	0.565050
C	-1.933838	3.158276	1.584426
C	-1.734574	4.555785	-1.838618
C	0.875465	-1.404447	0.550167
C	-2.069564	2.797892	-3.437381
C	-1.823988	4.153011	-3.140771
C	1.778561	-2.243393	0.041155
C	2.909327	-2.857481	0.744506
C	3.149946	-2.681883	2.111429
C	3.789807	-3.666731	0.022121
C	4.229525	-3.293220	2.726248
C	4.872697	-4.278603	0.636934
C	5.097676	-4.094753	1.993151
H	-3.497417	-0.379139	0.299877
H	-2.693667	-0.380908	-1.248174
H	-0.036698	0.283466	-0.323017
H	-0.233115	-1.187623	-1.269490
H	-2.291987	1.107966	2.121911
H	-1.184832	-2.971050	0.921452
H	-2.072097	-2.766736	-0.593060
H	-2.868185	-2.465094	0.959046
H	-2.408629	0.849806	-2.700771
H	-1.595507	5.102526	0.772596
H	-1.859758	3.482472	2.614495
H	-1.543534	5.594901	-1.597414
H	0.921677	-1.101205	1.592599
H	-2.138798	2.479868	-4.469848
H	-1.707201	4.868691	-3.944354
H	1.688279	-2.517257	-1.007229
H	2.488289	-2.065538	2.707362
H	3.621856	-3.818192	-1.038020
H	4.395395	-3.144605	3.785877
H	5.541090	-4.899788	0.054181
H	5.941088	-4.570157	2.477193

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	1.454418
N1	C8	1.447555
N1	C2	1.455336
C2	H23	1.093631
C2	H24	1.097979
C2	C3	1.510100
C3	C7	1.374118
C3	C4	1.425554
C4	C9	1.418741
C4	C5	1.425715
C5	C10	1.411833
C5	C12	1.415394
C6	H25	1.094806
C6	H26	1.103009
C6	C13	1.493645
C7	H27	1.083233
C7	C11	1.405142
C8	H30	1.090920
C8	H29	1.101181
C8	H28	1.090278
C9	C14	1.367995
C9	H31	1.080893
C10	H32	1.083529
C10	C11	1.366534
C11	H33	1.082420
C12	C15	1.365952
C12	H34	1.083715
C13	C16	1.333606
C13	H35	1.086626
C14	C15	1.408770
C14	H36	1.082553
C15	H37	1.082397
C16	H38	1.087318
C16	C17	1.466437
C17	C18	1.399003
C17	C19	1.397129
C18	H39	1.082962
C18	C20	1.384639
C19	C21	1.387456
C19	H40	1.083996
C20	C22	1.390530
C20	H41	1.082780
C21	H42	1.082692
C21	C22	1.386990
C22	H43	1.082428

Solvation input


CPCM Dielectric	-0.01864962Eh
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	-867.68312499	Eh
Nuclear Repulsion	1574.77583129	Eh
Electronic Energy	-2442.45895627	Eh
One Electron Energy	-4299.68765215	Eh
Two Electron Energy	1857.22869587	Eh
Potential Energy	-1731.29693309	Eh
Kinetic Energy	863.61380810	Eh
Virial Ratio	2.00471196
Dispersion correction	-0.017736556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46821	1.27394	-0.19427
y	-7.97979	7.83865	-0.14114
z	0.05158	-0.39203	-0.34045
μ [Debye]			1.05895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68312499	Eh
Final Single Point Energy	-867.70086154
CPCM Dielectric	-0.01864962	Eh
Nuclear Repulsion	1574.77583129	Eh
Dispersion correction	-0.017736556	Eh

Report data

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