naftifine_CONF89_octanol

Title:	naftifine_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436007
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_CONF89_octanol
N	-1.796168	-1.367667	-0.756775
C	-1.927290	-0.461894	0.374359
C	-2.269044	0.946048	-0.032794
C	-1.316688	1.771574	-0.700959
C	-1.676698	3.100609	-1.053614
C	-1.123895	-2.601167	-0.370107
C	-3.506635	1.460002	0.258086
C	-3.078279	-1.629722	-1.372915
C	-0.008314	1.328976	-1.013211
C	-2.967378	3.582963	-0.732504
C	-3.862178	2.779198	-0.087039
C	-0.733530	3.925696	-1.710321
C	0.334525	-2.370335	-0.139004
C	0.886136	2.153182	-1.640212
C	0.520516	3.464827	-1.999956
C	0.950765	-2.570228	1.026575
C	2.365395	-2.321141	1.322062
C	3.196150	-1.572734	0.481847
C	2.908548	-2.824643	2.506199
C	4.521964	-1.348258	0.812548
C	4.237370	-2.602066	2.837211
C	5.050686	-1.862339	1.991172
H	-0.983105	-0.457226	0.924719
H	-2.689996	-0.819933	1.085338
H	-1.238748	-3.310578	-1.195309
H	-1.583077	-3.073217	0.514100
H	-4.231587	0.836985	0.769065
H	-3.527177	-0.703629	-1.733287
H	-3.802372	-2.105715	-0.693096
H	-2.950829	-2.284523	-2.235962
H	0.295406	0.325378	-0.751789
H	-3.230964	4.598930	-1.001560
H	-4.848644	3.148356	0.162591
H	-1.021394	4.935534	-1.977930
H	0.888457	-2.007372	-1.000456
H	1.882498	1.793703	-1.864454
H	1.235410	4.105199	-2.500484
H	0.365004	-2.953168	1.858924
H	2.804492	-1.145878	-0.433280
H	2.279659	-3.399383	3.176307
H	5.145534	-0.760604	0.150666
H	4.635468	-3.004004	3.760229
H	6.086282	-1.681017	2.248699

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	1.446413
N1	C2	1.455020
N1	C6	1.457047
C2	H23	1.092888
C2	H24	1.102453
C2	C3	1.504949
C3	C7	1.371274
C3	C4	1.426506
C4	C5	1.421375
C4	C9	1.416064
C5	C12	1.414779
C5	C10	1.414790
C6	H26	1.102498
C6	H25	1.094264
C6	C13	1.494550
C7	C11	1.409184
C7	H27	1.083884
C8	H29	1.101378
C8	H30	1.090806
C8	H28	1.090425
C9	H31	1.080646
C9	C14	1.368388
C10	C11	1.365039
C10	H32	1.083539
C11	H33	1.082455
C12	C15	1.367085
C12	H34	1.083630
C13	H35	1.086592
C13	C16	1.333523
C14	H36	1.082703
C14	C15	1.408370
C15	H37	1.082441
C16	C17	1.466470
C16	H38	1.087458
C17	C19	1.396678
C17	C18	1.398652
C18	C20	1.384751
C18	H39	1.083079
C19	C21	1.387400
C19	H40	1.083915
C20	H41	1.082712
C20	C22	1.390317
C21	C22	1.387249
C21	H42	1.082589
C22	H43	1.082431

Solvation input


CPCM Dielectric	-0.01913960Eh
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	-867.68524170	Eh
Nuclear Repulsion	1626.48928365	Eh
Electronic Energy	-2494.17452536	Eh
One Electron Energy	-4403.22487291	Eh
Two Electron Energy	1909.05034756	Eh
Potential Energy	-1731.30917379	Eh
Kinetic Energy	863.62393209	Eh
Virial Ratio	2.00470264
Dispersion correction	-0.019239471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.24727	3.97515	-0.27212
y	-7.54777	7.22982	-0.31795
z	-0.54159	0.75987	0.21827
μ [Debye]			1.19974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6852417	Eh
Final Single Point Energy	-867.70448117
CPCM Dielectric	-0.0191396	Eh
Nuclear Repulsion	1626.48928365	Eh
Dispersion correction	-0.019239471	Eh

Report data

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