Bendiocarb_CONF5_gas

Title:	Bendiocarb_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387303
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H13NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Bendiocarb_CONF5_gas
O	0.571819	1.086013	-0.168933
O	2.693011	0.389271	0.340497
O	-1.637694	-0.750209	-0.786825
O	-2.015733	-0.017405	1.324507
N	-3.564191	0.230650	-0.324922
C	1.906299	1.555211	0.068182
C	0.628553	-0.259380	-0.187486
C	1.909251	-0.687945	0.112172
C	1.908034	2.456426	1.282511
C	2.427523	2.228315	-1.186799
C	-0.375834	-1.159342	-0.447220
C	2.246570	-2.018549	0.154866
C	-0.062390	-2.517049	-0.404331
C	1.225516	-2.933588	-0.115776
C	-2.377643	-0.151106	0.189428
C	-4.524566	0.967148	0.454497
H	2.921095	2.788820	1.506748
H	1.293946	3.337636	1.100250
H	1.510572	1.933690	2.151584
H	2.408808	1.541677	-2.033479
H	1.816995	3.096063	-1.435055
H	3.453479	2.564598	-1.040012
H	3.251299	-2.341178	0.387796
H	-0.840783	-3.239888	-0.607724
H	1.445643	-3.991748	-0.092255
H	-3.703149	0.144328	-1.316045
H	-5.518494	0.809607	0.040404
H	-4.321092	2.040391	0.468530
H	-4.524369	0.609271	1.480982

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	C7	1.346716
O1	C6	1.434297
O2	C8	1.351594
O2	C6	1.432650
O3	C11	1.369311
O3	C15	1.363642
O4	C15	1.198857
N5	H26	1.004533
N5	C16	1.439529
N5	C15	1.348403
C6	C10	1.516483
C6	C9	1.512212
C7	C11	1.373385
C7	C8	1.383347
C8	C12	1.373359
C9	H19	1.089274
C9	H18	1.089428
C9	H17	1.089523
C10	H22	1.089596
C10	H21	1.089661
C10	H20	1.090270
C11	C13	1.394079
C12	C14	1.397532
C12	H23	1.080660
C13	C14	1.384005
C13	H24	1.081555
C14	H25	1.081070
C16	H28	1.092451
C16	H29	1.087082
C16	H27	1.088203

Total SCF energy

	Value	Units
Total Energy	-782.74604674	Eh
Nuclear Repulsion	1147.78614343	Eh
Electronic Energy	-1930.53219017	Eh
One Electron Energy	-3345.83523280	Eh
Two Electron Energy	1415.30304263	Eh
Potential Energy	-1562.30967287	Eh
Kinetic Energy	779.56362613	Eh
Virial Ratio	2.00408231
Dispersion correction	-0.011414482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89345	0.46842	-0.42503
y	9.07900	-8.43945	0.63955
z	0.22821	-1.03212	-0.80392
μ [Debye]			2.82581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.74604674	Eh
Final Single Point Energy	-782.75746122
Nuclear Repulsion	1147.78614343	Eh
Dispersion correction	-0.011414482	Eh

Report data

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