naftifine_CONF26_octanol

Title:	naftifine_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436038
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_CONF26_octanol
N	-3.133910	-1.333317	0.490549
C	-3.126102	0.088642	0.169499
C	-1.834565	0.778074	0.536394
C	-0.963209	1.363730	-0.427406
C	0.267189	1.931688	0.011065
C	-2.159694	-2.100983	-0.273589
C	-1.479032	0.809758	1.862350
C	-4.468872	-1.865322	0.305748
C	-1.234233	1.380309	-1.818701
C	0.596617	1.918387	1.384213
C	-0.266642	1.375749	2.293583
C	1.160791	2.485966	-0.935960
C	-0.762377	-1.925876	0.226657
C	-0.350358	1.923784	-2.711289
C	0.862144	2.486177	-2.269058
C	0.289650	-1.674927	-0.551856
C	1.663838	-1.441975	-0.101099
C	2.091945	-1.683890	1.208791
C	2.582710	-0.898615	-1.001864
C	3.380678	-1.369378	1.603205
C	3.874142	-0.581842	-0.607042
C	4.278607	-0.812048	0.699527
H	-3.931259	0.552796	0.745558
H	-3.386875	0.254311	-0.884358
H	-2.209682	-1.887911	-1.354272
H	-2.427868	-3.156688	-0.159651
H	-2.139860	0.366528	2.597738
H	-4.501453	-2.912368	0.609852
H	-4.829009	-1.807153	-0.733053
H	-5.178163	-1.319724	0.929997
H	-2.154537	0.959345	-2.197613
H	1.540214	2.344926	1.702774
H	-0.018938	1.369415	3.347330
H	2.092324	2.911491	-0.582591
H	-0.642626	-2.025446	1.300927
H	-0.585746	1.921430	-3.767811
H	1.552402	2.912477	-2.985393
H	0.125937	-1.548991	-1.619069
H	1.414360	-2.120102	1.931882
H	2.273566	-0.705915	-2.022582
H	3.689107	-1.561330	2.623226
H	4.563824	-0.152237	-1.322359
H	5.283855	-0.563439	1.013091

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	1.457773
N1	C8	1.448898
N1	C6	1.456817
C2	C3	1.509303
C2	H23	1.093417
C2	H24	1.098209
C3	C4	1.425189
C3	C7	1.373159
C4	C9	1.417544
C4	C5	1.424329
C5	C10	1.412174
C5	C12	1.415134
C6	H25	1.102622
C6	C13	1.494458
C6	H26	1.095177
C7	C11	1.405773
C7	H27	1.083486
C8	H30	1.091081
C8	H28	1.090801
C8	H29	1.100995
C9	C14	1.368690
C9	H31	1.080622
C10	C11	1.366245
C10	H32	1.083417
C11	H33	1.082488
C12	C15	1.366141
C12	H34	1.083372
C13	H35	1.085500
C13	C16	1.332598
C14	H36	1.082429
C14	C15	1.407841
C15	H37	1.082277
C16	C17	1.464869
C16	H38	1.087017
C17	C19	1.396762
C17	C18	1.399146
C18	C20	1.383948
C18	H39	1.082711
C19	C21	1.387093
C19	H40	1.083775
C20	C22	1.390513
C20	H41	1.082782
C21	H42	1.082543
C21	C22	1.386978
C22	H43	1.081967

Solvation input


CPCM Dielectric	-0.01964168Eh
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	-867.67878950	Eh
Nuclear Repulsion	1752.90477938	Eh
Electronic Energy	-2620.58356888	Eh
One Electron Energy	-4656.77375656	Eh
Two Electron Energy	2036.19018768	Eh
Potential Energy	-1731.32001487	Eh
Kinetic Energy	863.64122538	Eh
Virial Ratio	2.00467505
Dispersion correction	-0.024677298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.86409	8.38310	-0.48098
y	-5.88914	5.83514	-0.05399
z	-0.85979	0.55732	-0.30246
μ [Debye]			1.45071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6787895	Eh
Final Single Point Energy	-867.70346679
CPCM Dielectric	-0.01964168	Eh
Nuclear Repulsion	1752.90477938	Eh
Dispersion correction	-0.024677298	Eh

Report data

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