SP_sm6-10bbeckm

Title:	SP_sm6-10bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337719
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C10H16NO4
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

31
SP_sm6-10bbeckm
C	1.604602	0.085385	-0.013209
N	2.372223	-0.907931	-0.280594
O	1.599376	-2.154536	-0.459282
H	2.218698	-2.926522	-0.092589
H	0.718275	-2.087558	-0.024782
C	2.366543	1.360671	0.267846
H	2.279579	1.575198	1.347848
H	3.431422	1.208905	0.042100
O	3.088132	-3.917508	0.412619
H	3.937902	-3.633716	0.769730
H	3.224630	-4.744615	-0.063683
C	0.134655	0.065807	0.071782
C	-0.508962	0.633046	1.188641
C	-0.648585	-0.438688	-0.976171
C	-1.883863	0.649368	1.270604
H	0.073502	1.055372	2.001025
C	-2.037104	-0.408417	-0.910101
H	-0.175917	-0.814055	-1.879508
C	-2.664194	0.131127	0.220651
H	-2.389569	1.072211	2.131052
H	-2.613323	-0.784515	-1.746037
O	-3.986656	0.206778	0.392945
C	-4.853822	-0.273636	-0.628344
H	-4.701864	-1.344939	-0.796510
H	-5.862745	-0.102806	-0.258495
H	-4.705503	0.281064	-1.560410
O	1.791179	2.367180	-0.504543
C	2.398100	3.632765	-0.299740
H	3.462824	3.607656	-0.564690
H	1.879306	4.335056	-0.950678
H	2.289589	3.954687	0.744448

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.283516
C1	C6	1.511919
C1	C12	1.472532
N2	O3	1.477581
O3	H5	0.984690
O3	H4	1.055455
C6	H8	1.099073
C6	H7	1.104531
C6	O27	1.393086
O9	H11	0.964158
O9	H10	0.964456
C12	C13	1.408324
C12	C14	1.402207
C13	C15	1.377439
C13	H16	1.085169
C14	C17	1.390420
C14	H18	1.086431
C15	H20	1.083931
C15	C19	1.407086
C17	H21	1.082713
C17	C19	1.401053
C19	O22	1.335782
O22	C23	1.423308
C23	H24	1.095017
C23	H25	1.088070
C23	H26	1.094732
O27	C28	1.418451
C28	H31	1.098061
C28	H30	1.089073
C28	H29	1.097482

Total SCF energy

	Value	Units
Total Energy	-746.09196073013413	Eh
Nuclear Repulsion	1009.92843841284707	Eh
Electronic Energy	-1756.02038305098881	Eh
One Electron Energy	-3005.61559783017719	Eh
Two Electron Energy	1249.59521477918838	Eh
Potential Energy	-1488.76514690865633	Eh
Kinetic Energy	742.67318617852231	Eh
Virial Ratio	2.00460333645436
Dispersion correction	-0.011236968	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-746.09196073	Eh
Final Single Point Energy	-746.1031977
Nuclear Repulsion	1009.92843841	Eh
Dispersion correction	-0.011236968	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License