pefurazoate_CONF673_octanol

Title:	pefurazoate_CONF673_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435440
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF673_octanol
O	0.895784	-2.423875	-0.350474
O	-2.904530	2.495107	-0.508033
O	1.134153	-0.872752	1.240216
O	1.675054	0.643276	-1.323980
N	-0.316992	0.894424	-0.290228
N	1.047064	2.753907	-0.788162
N	0.778654	4.911500	-1.138443
C	-0.547144	-0.539289	-0.440305
C	-0.878595	-0.972896	-1.867672
C	-1.063886	1.557866	0.779963
C	0.601345	-1.282706	0.239923
C	0.834044	1.356236	-0.819197
C	-2.058272	-0.212007	-2.453609
C	-2.513359	1.667957	0.486036
C	1.969592	-3.215481	0.181822
C	1.526959	-4.107526	1.324535
C	-3.596955	1.060928	1.027618
C	2.698260	-4.969367	1.800433
C	2.291771	3.329122	-0.657516
C	0.176994	3.763523	-1.093739
C	-4.732298	1.549692	0.312513
C	-4.246986	2.412044	-0.608576
C	2.097020	4.656498	-0.856562
C	2.329752	-5.841959	2.956504
C	2.364980	-7.168954	2.950430
H	-1.430928	-0.764717	0.167041
H	-0.010521	-0.877071	-2.520090
H	-1.127702	-2.034516	-1.837141
H	-0.626564	2.532757	0.989245
H	-0.949082	0.976347	1.696860
H	-2.326576	-0.631859	-3.423470
H	-2.941672	-0.279930	-1.815269
H	-1.835391	0.842806	-2.610473
H	2.795493	-2.568076	0.483670
H	2.308372	-3.816467	-0.661893
H	0.706592	-4.750121	0.994982
H	1.153221	-3.504169	2.155265
H	-3.589166	0.348921	1.837818
H	3.520649	-4.310840	2.100624
H	3.071099	-5.581895	0.974936
H	3.171316	2.757005	-0.417067
H	-0.867383	3.592061	-1.296940
H	-5.767301	1.290870	0.466171
H	-4.714257	3.019869	-1.366825
H	2.832355	5.444254	-0.811902
H	2.009292	-5.327430	3.858962
H	2.082731	-7.746385	3.822012
H	2.672686	-7.731195	2.075651

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.436330
O1	C11	1.318154
O2	C22	1.348776
O2	C14	1.351061
O3	C11	1.205211
O4	C12	1.212607
N5	C8	1.459803
N5	C10	1.464006
N5	C12	1.348318
N6	C19	1.377402
N6	C12	1.414152
N6	C20	1.367378
N7	C23	1.372068
N7	C20	1.296859
C8	C11	1.527876
C8	H26	1.095792
C8	C9	1.528153
C9	H28	1.090882
C9	H27	1.090130
C9	C13	1.521155
C10	H30	1.091808
C10	C14	1.483066
C10	H29	1.088789
C13	H32	1.092011
C13	H33	1.089455
C13	H31	1.090364
C14	C17	1.354982
C15	H34	1.091951
C15	H35	1.089867
C15	C16	1.515738
C16	H36	1.092948
C16	C18	1.530096
C16	H37	1.092626
C17	C21	1.428030
C17	H38	1.078628
C18	H39	1.095489
C18	H40	1.093455
C18	C24	1.494562
C19	H41	1.076445
C19	C23	1.356272
C20	H42	1.077689
C21	H43	1.077883
C21	C22	1.351882
C22	H44	1.078302
C23	H45	1.078551
C24	C25	1.327476
C24	H46	1.087136
C25	H47	1.082934
C25	H48	1.084452

Solvation input


CPCM Dielectric	-0.03478080Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.02822846	Eh
Nuclear Repulsion	2241.42522797	Eh
Electronic Energy	-3406.45345642	Eh
One Electron Energy	-6039.56357781	Eh
Two Electron Energy	2633.11012139	Eh
Potential Energy	-2325.05865661	Eh
Kinetic Energy	1160.03042815	Eh
Virial Ratio	2.00430834
Dispersion correction	-0.025063873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08083	-1.75584	-1.67501
y	-27.55435	25.68333	-1.87102
z	4.66322	-4.01092	0.65230
μ [Debye]			6.59490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02822846	Eh
Final Single Point Energy	-1165.05329233
CPCM Dielectric	-0.0347808	Eh
Nuclear Repulsion	2241.42522797	Eh
Dispersion correction	-0.025063873	Eh

Report data

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