pefurazoate_CONF231_gas

Title:	pefurazoate_CONF231_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211253
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF231_gas
O	0.073286	-1.041655	0.212095
O	-3.618627	0.285318	0.111748
O	-1.422026	-1.053062	1.880270
O	0.162040	1.326706	-2.250804
N	-0.521377	1.648931	-0.098967
N	1.759016	1.545046	-0.662490
N	3.924110	1.130013	-0.719260
C	-0.362820	1.029286	1.219096
C	-1.163559	1.726273	2.311016
C	-1.890215	1.842246	-0.575867
C	-0.667704	-0.471449	1.154231
C	0.413428	1.475795	-1.082434
C	-0.810549	3.198895	2.454222
C	-2.667454	0.590628	-0.798557
C	-0.116912	-2.435260	-0.054974
C	1.032133	-2.906536	-0.918108
C	-2.625791	-0.369373	-1.756330
C	2.415251	-2.800792	-0.265472
C	2.338063	2.351060	0.295402
C	2.776530	0.846882	-1.247993
C	-3.615517	-1.330943	-1.399959
C	-4.179219	-0.877370	-0.255970
C	3.666775	2.074767	0.237057
C	2.516163	-3.543154	1.030266
C	3.188618	-4.672984	1.205177
H	0.691478	1.101618	1.496593
H	-2.235207	1.594914	2.156698
H	-0.947692	1.209948	3.247347
H	-1.838169	2.412684	-1.500768
H	-2.415675	2.469502	0.144767
H	-1.393800	3.656343	3.252469
H	0.242390	3.333253	2.708467
H	-1.003162	3.765872	1.542630
H	-1.072124	-2.564514	-0.569232
H	-0.169229	-2.994322	0.881034
H	1.028598	-2.353557	-1.861806
H	0.836484	-3.951814	-1.171296
H	-1.965532	-0.381897	-2.607211
H	2.668956	-1.749666	-0.104578
H	3.158192	-3.188318	-0.966120
H	1.773194	3.061155	0.873745
H	2.595874	0.143526	-2.045174
H	-3.875189	-2.233086	-1.928440
H	-4.958111	-1.260686	0.381421
H	4.457102	2.513280	0.824827
H	1.992469	-3.115504	1.880455
H	3.223829	-5.171102	2.164486
H	3.741114	-5.138071	0.397694

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	1.431655
O1	C11	1.327336
O2	C14	1.351517
O2	C22	1.342134
O3	C11	1.197668
O4	C12	1.204372
N5	C8	1.465056
N5	C10	1.462369
N5	C12	1.367861
N6	C12	1.411296
N6	C19	1.379315
N6	C20	1.365863
N7	C23	1.368694
N7	C20	1.294860
C8	C11	1.532765
C8	C9	1.522913
C8	H26	1.092603
C9	C13	1.521098
C9	H28	1.090828
C9	H27	1.090641
C10	C14	1.490047
C10	H30	1.090354
C10	H29	1.087911
C13	H32	1.091500
C13	H33	1.090671
C13	H31	1.089329
C14	C17	1.356712
C15	C16	1.512417
C15	H34	1.092519
C15	H35	1.091512
C16	C18	1.533014
C16	H36	1.093784
C16	H37	1.093155
C17	C21	1.425193
C17	H38	1.077078
C18	C24	1.496737
C18	H39	1.093215
C18	H40	1.092266
C19	C23	1.358388
C19	H41	1.076008
C20	H42	1.078352
C21	C22	1.353588
C21	H43	1.077304
C22	H44	1.076973
C23	H45	1.078139
C24	C25	1.326388
C24	H46	1.086260
C25	H48	1.083322
C25	H47	1.081497

Total SCF energy

	Value	Units
Total Energy	-1164.99668617	Eh
Nuclear Repulsion	2397.15464636	Eh
Electronic Energy	-3562.15133253	Eh
One Electron Energy	-6350.57705209	Eh
Two Electron Energy	2788.42571956	Eh
Potential Energy	-2325.08202438	Eh
Kinetic Energy	1160.08533821	Eh
Virial Ratio	2.00423361
Dispersion correction	-0.029999522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.02706	-4.98234	-0.95528
y	-7.81462	7.93566	0.12104
z	8.21860	-7.66099	0.55761
μ [Debye]			2.82830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99668617	Eh
Final Single Point Energy	-1165.02668569
Nuclear Repulsion	2397.15464636	Eh
Dispersion correction	-0.029999522	Eh

Report data

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