SP_sm1-1bbeckm

Title:	SP_sm1-1bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337799
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C3H10NO2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

16
SP_sm1-1bbeckm
C	-1.118074	-0.034926	-0.014314
N	-0.078854	0.529663	0.479497
O	1.026932	-0.505882	0.681637
H	1.864315	-0.090629	0.191227
H	1.201816	-0.490697	1.638169
C	-2.240922	0.934337	-0.246495
H	-2.528030	0.902071	-1.301464
H	-3.107037	0.623168	0.344764
H	-1.962828	1.952496	0.025757
O	2.983787	0.507703	-0.433549
H	3.011897	1.448103	-0.642471
H	3.614347	0.043083	-0.994572
C	-1.327696	-1.470445	-0.367407
H	-2.237930	-1.823991	0.125106
H	-1.505321	-1.540031	-1.445320
H	-0.493045	-2.113009	-0.097920

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	C13	1.493094
C1	C6	1.501388
C1	N2	1.281635
N2	O3	1.528390
O3	H5	0.972506
O3	H4	1.055532
C6	H8	1.093878
C6	H9	1.090002
C6	H7	1.093815
O10	H12	0.963444
O10	H11	0.963738
C13	H16	1.087269
C13	H15	1.094664
C13	H14	1.093659

Total SCF energy

	Value	Units
Total Energy	-325.27732055573608	Eh
Nuclear Repulsion	253.40120990872444	Eh
Electronic Energy	-578.67853728273076	Eh
One Electron Energy	-935.07558106231807	Eh
Two Electron Energy	356.39704377958731	Eh
Potential Energy	-649.06308067228338	Eh
Kinetic Energy	323.78576011654735	Eh
Virial Ratio	2.00460662766223
Dispersion correction	-0.003712962	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-325.27732056	Eh
Final Single Point Energy	-325.28103352
Nuclear Repulsion	253.40120991	Eh
Dispersion correction	-0.003712962	Eh

Report data

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