pefurazoate_CONF133_gas

Title:	pefurazoate_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211298
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_CONF133_gas
O	0.409386	-0.631358	0.485208
O	-3.409183	0.140719	0.147628
O	-1.101568	-0.496698	2.130513
O	0.268749	1.061303	-2.407452
N	-0.513329	1.803377	-0.395131
N	1.774391	1.849723	-0.908566
N	3.972438	1.707508	-0.817925
C	-0.310215	1.525807	1.030412
C	-1.222375	2.352792	1.929320
C	-1.883506	1.711600	-0.898173
C	-0.413469	0.019569	1.296754
C	0.462929	1.513820	-1.308564
C	-0.719492	2.425103	3.365181
C	-2.495710	0.354900	-0.825530
C	0.391911	-2.061151	0.500288
C	1.247976	-2.531455	-0.656182
C	-2.318629	-0.782116	-1.543960
C	1.293909	-4.057687	-0.748327
C	2.208289	2.944625	-0.190495
C	2.892065	1.153633	-1.268274
C	-3.176404	-1.759836	-0.961527
C	-3.806770	-1.137956	0.062241
C	3.561556	2.831771	-0.153649
C	1.984526	-4.691616	0.417758
C	1.436163	-5.564769	1.251740
H	0.719192	1.797154	1.276450
H	-1.265850	3.363848	1.515201
H	-2.239188	1.958518	1.920672
H	-1.878433	2.057797	-1.929633
H	-2.497207	2.416845	-0.337227
H	-1.369518	3.064041	3.961892
H	-0.702553	1.445297	3.837684
H	0.286610	2.845344	3.415329
H	-0.636370	-2.415817	0.392556
H	0.772260	-2.426850	1.456928
H	2.263987	-2.140373	-0.545745
H	0.850977	-2.120510	-1.587975
H	-1.654061	-0.899317	-2.383361
H	1.822165	-4.328690	-1.667050
H	0.281261	-4.459217	-0.846979
H	1.535431	3.702583	0.172140
H	2.832045	0.244806	-1.845466
H	-3.309426	-2.783643	-1.268984
H	-4.535423	-1.466854	0.783923
H	4.266956	3.504809	0.306868
H	3.016822	-4.389628	0.576464
H	1.991249	-5.985863	2.078727
H	0.410080	-5.893804	1.139552

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	1.429979
O1	C11	1.326425
O2	C14	1.351792
O2	C22	1.341781
O3	C11	1.197984
O4	C12	1.204173
N5	C8	1.466449
N5	C10	1.462484
N5	C12	1.367948
N6	C12	1.411652
N6	C19	1.379385
N6	C20	1.364964
N7	C23	1.368961
N7	C20	1.294912
C8	C11	1.533086
C8	C9	1.524459
C8	H26	1.092631
C9	C13	1.523095
C9	H27	1.093444
C9	H28	1.090612
C10	C14	1.490203
C10	H30	1.090257
C10	H29	1.088020
C13	H33	1.091494
C13	H31	1.089422
C13	H32	1.087918
C14	C17	1.356578
C15	C16	1.513756
C15	H34	1.093049
C15	H35	1.092502
C16	C18	1.529701
C16	H36	1.094267
C16	H37	1.093033
C17	C21	1.425111
C17	H38	1.077024
C18	C24	1.496186
C18	H39	1.093869
C18	H40	1.093807
C19	C23	1.358464
C19	H41	1.076449
C20	H42	1.078295
C21	C22	1.353587
C21	H43	1.077221
C22	H44	1.077002
C23	H45	1.078260
C24	C25	1.326131
C24	H46	1.087207
C25	H48	1.083373
C25	H47	1.081364

Total SCF energy

	Value	Units
Total Energy	-1164.99697300	Eh
Nuclear Repulsion	2374.80998829	Eh
Electronic Energy	-3539.80696129	Eh
One Electron Energy	-6305.97752778	Eh
Two Electron Energy	2766.17056649	Eh
Potential Energy	-2325.07910505	Eh
Kinetic Energy	1160.08213205	Eh
Virial Ratio	2.00423663
Dispersion correction	-0.028999036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71450	-1.69625	-0.98175
y	-11.71453	11.73839	0.02386
z	9.64056	-9.17082	0.46974
μ [Debye]			2.76700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.996973	Eh
Final Single Point Energy	-1165.02597203
Nuclear Repulsion	2374.80998829	Eh
Dispersion correction	-0.028999036	Eh

Report data

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