naftifine_CONF131_octanol

Title:	naftifine_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436063
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_CONF131_octanol
N	-1.802442	-1.482634	-0.519928
C	-2.161938	-0.406725	0.393083
C	-2.313820	0.922931	-0.294760
C	-1.181576	1.618590	-0.812156
C	-1.372057	2.871712	-1.456370
C	-1.424981	-2.685491	0.214116
C	-3.557521	1.486491	-0.423596
C	-2.878219	-1.770011	-1.444500
C	0.138677	1.121897	-0.692185
C	-2.676340	3.407515	-1.568969
C	-3.746353	2.729509	-1.059375
C	-0.250819	3.569905	-1.962913
C	-0.187649	-2.488538	1.046492
C	1.205372	1.826547	-1.180925
C	1.011289	3.060969	-1.830114
C	1.013584	-2.284773	0.502981
C	2.270724	-2.023571	1.207191
C	3.433050	-1.838099	0.454268
C	2.366767	-1.931924	2.599704
C	4.649604	-1.571293	1.064969
C	3.580573	-1.666390	3.210080
C	4.728452	-1.482989	2.447038
H	-1.383645	-0.328955	1.157536
H	-3.096976	-0.635996	0.930791
H	-1.247454	-3.474622	-0.521488
H	-2.245233	-3.042679	0.856767
H	-4.419804	0.961432	-0.029259
H	-3.812711	-2.071180	-0.946461
H	-2.584039	-2.578130	-2.114527
H	-3.099976	-0.899863	-2.061757
H	0.310601	0.171955	-0.206272
H	-2.810336	4.365085	-2.058110
H	-4.744351	3.141155	-1.139900
H	-0.409130	4.521650	-2.456213
H	-0.309823	-2.496895	2.124603
H	2.206922	1.430741	-1.070147
H	1.862827	3.605450	-2.217696
H	1.092152	-2.290464	-0.581604
H	3.379220	-1.903745	-0.626403
H	1.487405	-2.064754	3.217379
H	5.535759	-1.430921	0.459150
H	3.632515	-1.597674	4.289357
H	5.674464	-1.271400	2.928572

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	C2	1.456162
N1	C6	1.458822
N1	C8	1.447313
C2	H23	1.093699
C2	H24	1.102720
C2	C3	1.504720
C3	C4	1.426049
C3	C7	1.371492
C4	C5	1.421833
C4	C9	1.415685
C5	C10	1.414538
C5	C12	1.414650
C6	H26	1.101543
C6	H25	1.093324
C6	C13	1.504204
C7	C11	1.408888
C7	H27	1.083845
C8	H29	1.090199
C8	H30	1.089651
C8	H28	1.100918
C9	H31	1.080768
C9	C14	1.368662
C10	C11	1.365396
C10	H32	1.083584
C11	H33	1.082560
C12	C15	1.367321
C12	H34	1.083617
C13	H35	1.085044
C13	C16	1.334123
C14	H36	1.082606
C14	C15	1.408159
C15	H37	1.082495
C16	C17	1.464425
C16	H38	1.087442
C17	C19	1.398827
C17	C18	1.397245
C18	C20	1.387135
C18	H39	1.084000
C19	C21	1.384338
C19	H40	1.082794
C20	H41	1.082586
C20	C22	1.387130
C21	H42	1.082709
C21	C22	1.390502
C22	H43	1.082397

Solvation input


CPCM Dielectric	-0.01884748Eh
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	-867.68166360	Eh
Nuclear Repulsion	1646.08148116	Eh
Electronic Energy	-2513.76314476	Eh
One Electron Energy	-4442.59657496	Eh
Two Electron Energy	1928.83343020	Eh
Potential Energy	-1731.30769838	Eh
Kinetic Energy	863.62603479	Eh
Virial Ratio	2.00469605
Dispersion correction	-0.019869048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.78796	4.43572	-0.35225
y	-7.47205	7.21202	-0.26003
z	0.09841	0.14560	0.24401
μ [Debye]			1.27404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6816636	Eh
Final Single Point Energy	-867.70153264
CPCM Dielectric	-0.01884748	Eh
Nuclear Repulsion	1646.08148116	Eh
Dispersion correction	-0.019869048	Eh

Report data

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