pefurazoate_CONF151_water

Title:	pefurazoate_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435406
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_CONF151_water
O	-0.187912	-2.341718	-0.726927
O	-2.256818	2.287069	1.293856
O	-0.844901	-2.175361	-2.863949
O	1.109414	0.170497	-1.777240
N	-0.610768	0.259811	-0.318546
N	1.445590	1.326073	0.138703
N	2.157351	2.965840	1.427276
C	-1.440780	-0.438918	-1.296868
C	-1.880450	0.425059	-2.475089
C	-1.050069	0.180526	1.077836
C	-0.775246	-1.736248	-1.743414
C	0.641846	0.544208	-0.718976
C	-2.583350	1.702553	-2.046586
C	-2.300743	0.934784	1.330510
C	0.636719	-3.499628	-0.941975
C	2.072299	-3.174916	-0.591249
C	-3.566949	0.524831	1.582134
C	2.286300	-2.828277	0.881414
C	2.813946	1.183695	0.232306
C	1.113376	2.429401	0.873662
C	-4.357652	1.707733	1.703330
C	-3.509394	2.743108	1.514071
C	3.223773	2.189081	1.042877
C	3.734087	-2.654889	1.213214
C	4.254903	-1.616494	1.856409
H	-2.349642	-0.737677	-0.763496
H	-1.034755	0.662720	-3.120516
H	-2.566611	-0.174909	-3.074194
H	-0.250999	0.504351	1.742383
H	-1.236469	-0.866357	1.324170
H	-2.972296	2.222506	-2.922032
H	-3.428121	1.499200	-1.385772
H	-1.912080	2.391504	-1.535151
H	0.556423	-3.843363	-1.972160
H	0.242663	-4.283282	-0.293321
H	2.435677	-2.367339	-1.232323
H	2.664611	-4.059023	-0.842862
H	-3.897537	-0.498018	1.667976
H	1.878522	-3.643524	1.489697
H	1.732333	-1.927475	1.158968
H	3.350174	0.386795	-0.253665
H	0.108740	2.813297	0.934519
H	-5.414509	1.773496	1.902909
H	-3.641342	3.812865	1.514237
H	4.227736	2.397548	1.374662
H	4.392421	-3.460824	0.897980
H	5.314397	-1.557422	2.070870
H	3.644464	-0.787512	2.196070

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	C11	1.320909
O1	C15	1.437713
O2	C22	1.351078
O2	C14	1.353495
O3	C11	1.205517
O4	C12	1.215813
N5	C10	1.465999
N5	C8	1.460909
N5	C12	1.345462
N6	C20	1.366698
N6	C19	1.378924
N6	C12	1.411712
N7	C20	1.297744
N7	C23	1.374181
C8	C11	1.524928
C8	H26	1.095341
C8	C9	1.525769
C9	H28	1.090736
C9	C13	1.519761
C9	H27	1.090073
C10	H29	1.088576
C10	H30	1.091508
C10	C14	1.482206
C13	H33	1.089414
C13	H31	1.089971
C13	H32	1.091634
C14	C17	1.354494
C15	H35	1.090938
C15	C16	1.513055
C15	H34	1.088982
C16	H36	1.093252
C16	H37	1.093521
C16	C18	1.527970
C17	C21	1.427990
C17	H38	1.078368
C18	C24	1.495407
C18	H40	1.093325
C18	H39	1.095864
C19	H41	1.076456
C19	C23	1.354911
C20	H42	1.077206
C21	H43	1.077545
C21	C22	1.351800
C22	H44	1.077864
C23	H45	1.077721
C24	C25	1.327860
C24	H46	1.087340
C25	H48	1.084074
C25	H47	1.082594

Solvation input


CPCM Dielectric	-0.04248128Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.01794239	Eh
Nuclear Repulsion	2364.17483927	Eh
Electronic Energy	-3529.19278166	Eh
One Electron Energy	-6284.67956228	Eh
Two Electron Energy	2755.48678062	Eh
Potential Energy	-2325.05850259	Eh
Kinetic Energy	1160.04056020	Eh
Virial Ratio	2.00429070
Dispersion correction	-0.029558822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.67439	-3.45270	-1.77831
y	-9.41871	8.04595	-1.37276
z	1.07613	0.59865	1.67478
μ [Debye]			7.12237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01794239	Eh
Final Single Point Energy	-1165.04750121
CPCM Dielectric	-0.04248128	Eh
Nuclear Repulsion	2364.17483927	Eh
Dispersion correction	-0.029558822	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License