SP_sm0-3bbeckm

Title:	SP_sm0-3bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337815
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C4H10NO2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

17
SP_sm0-3bbeckm
C	-0.606325	1.571047	0.073979
N	0.630549	1.266529	0.080137
O	0.846385	-0.094742	-0.426159
H	1.852932	-0.331815	-0.174247
H	0.166301	-0.733516	-0.069995
O	3.169863	-0.602247	0.180153
H	3.627428	0.017349	0.761085
H	3.801384	-0.927469	-0.472134
C	-1.775919	0.706281	-0.309119
H	-2.698079	1.264818	-0.131076
H	-1.722509	0.498347	-1.384941
C	-1.794061	-0.584084	0.487306
C	-1.729109	-1.803578	-0.057104
H	-1.884399	-0.479114	1.566965
H	-1.773029	-2.693941	0.561602
H	-1.677901	-1.950114	-1.134500
H	-0.755571	2.592109	0.421514

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	H17	1.088863
C1	N2	1.273824
C1	C9	1.504172
N2	O3	1.468325
O3	H5	0.998699
O3	H4	1.064331
O6	H8	0.964400
O6	H7	0.964752
C9	H10	1.092722
C9	H11	1.097033
C9	C12	1.516464
C12	H14	1.088505
C12	C13	1.337074
C13	H16	1.088521
C13	H15	1.085114

Total SCF energy

	Value	Units
Total Energy	-363.34736899007538	Eh
Nuclear Repulsion	310.76770880543239	Eh
Electronic Energy	-674.11503635939096	Eh
One Electron Energy	-1099.24256210426802	Eh
Two Electron Energy	425.12752574487706	Eh
Potential Energy	-725.01956714235621	Eh
Kinetic Energy	361.67219815228077	Eh
Virial Ratio	2.00463173792830
Dispersion correction	-0.004703782	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-363.34736899	Eh
Final Single Point Energy	-363.35207277
Nuclear Repulsion	310.76770881	Eh
Dispersion correction	-0.004703782	Eh

Report data

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