furametpyr_CONF8_octanol

Title:	furametpyr_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422370
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
furametpyr_CONF8_octanol
Cl	1.037264	1.737774	0.499165
O	-3.383181	1.458468	-0.911350
O	2.179863	-1.163070	-2.712167
N	0.248989	-0.876339	-1.609538
N	3.182621	0.425972	1.338284
N	4.001075	-0.596341	1.074844
C	-3.685674	0.919239	0.378294
C	-2.551357	-0.035245	0.634825
C	-2.300541	0.795484	-1.550008
C	-1.737381	-0.091461	-0.478701
C	-5.031772	0.202393	0.338551
C	-3.709488	2.062884	1.383538
C	-0.581414	-0.861149	-0.473840
C	-2.255331	-0.755417	1.778814
C	-2.794613	0.052025	-2.783069
C	-0.291371	-1.613659	0.661885
C	-1.115384	-1.549294	1.777159
C	1.605389	-0.878766	-1.672467
C	2.368283	-0.525619	-0.465568
C	3.539999	-1.175201	-0.013679
C	2.193280	0.498798	0.440828
C	4.201518	-2.376968	-0.586477
C	3.421058	1.288199	2.471326
H	-1.564128	1.547518	-1.861881
H	-5.028324	-0.614839	-0.384096
H	-5.832197	0.893523	0.067571
H	-5.275581	-0.218634	1.315077
H	-2.750302	2.581557	1.414893
H	-3.925824	1.696313	2.387766
H	-4.482838	2.788962	1.125368
H	-2.886965	-0.707250	2.657447
H	-3.307108	0.737493	-3.458920
H	-1.971309	-0.385559	-3.348929
H	-3.483651	-0.750866	-2.517978
H	0.580282	-2.253982	0.681393
H	-0.863999	-2.134804	2.651833
H	-0.198331	-1.042140	-2.500794
H	4.434459	-2.242387	-1.641288
H	5.128221	-2.586487	-0.054694
H	3.562504	-3.258206	-0.505077
H	2.578515	1.269165	3.160273
H	4.302171	0.917397	2.984961
H	3.604549	2.313300	2.154236

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.695535
O2	C7	1.430193
O2	C9	1.421106
O3	C18	1.221403
N4	C13	1.406986
N4	C18	1.357861
N4	H37	1.010902
N5	C23	1.443631
N5	C21	1.337732
N5	N6	1.335811
N6	C20	1.316265
C7	C11	1.525591
C7	C12	1.522828
C7	C8	1.504501
C8	C14	1.383832
C8	C10	1.380455
C9	H24	1.097781
C9	C15	1.522261
C9	C10	1.500506
C10	C13	1.388778
C11	H26	1.091683
C11	H25	1.090916
C11	H27	1.091013
C12	H28	1.090891
C12	H30	1.091747
C12	H29	1.090711
C13	C16	1.392935
C14	C17	1.389145
C14	H31	1.083179
C15	H33	1.090645
C15	H34	1.090725
C15	H32	1.090547
C16	H35	1.081745
C16	C17	1.388156
C17	H36	1.082160
C18	C19	1.470825
C19	C21	1.378989
C19	C20	1.413888
C20	C22	1.486590
C22	H40	1.091579
C22	H38	1.088577
C22	H39	1.088793
C23	H43	1.088599
C23	H41	1.088526
C23	H42	1.085207

Solvation input


CPCM Dielectric	-0.02887202Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1434.88424739	Eh
Nuclear Repulsion	2190.30350670	Eh
Electronic Energy	-3625.18775410	Eh
One Electron Energy	-6314.64074016	Eh
Two Electron Energy	2689.45298606	Eh
Potential Energy	-2864.89008105	Eh
Kinetic Energy	1430.00583366	Eh
Virial Ratio	2.00341146
Dispersion correction	-0.025021507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.63885	16.46876	-1.17009
y	-3.78011	4.00414	0.22403
z	3.47345	-1.47238	2.00107
μ [Debye]			5.91948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1434.88424739	Eh
Final Single Point Energy	-1434.9092689
CPCM Dielectric	-0.02887202	Eh
Nuclear Repulsion	2190.3035067	Eh
Dispersion correction	-0.025021507	Eh

Report data

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