SP_sm1-2bbeckm

Title:	SP_sm1-2bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337797
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C4H12NO2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_sm1-2bbeckm
C	-0.759789	0.544358	-0.197131
N	0.334564	0.701776	0.450259
O	1.087863	-0.634667	0.500883
H	2.068492	-0.383537	0.211831
H	1.106729	-0.869990	1.443851
C	-1.562078	1.807917	-0.292005
H	-1.679439	2.072118	-1.347039
H	-2.559956	1.624820	0.117804
H	-1.094476	2.634185	0.243356
O	3.396110	-0.006596	-0.128635
H	3.676232	0.915549	-0.127904
H	3.976031	-0.507819	-0.712196
C	-1.309932	-0.718856	-0.793612
H	-1.937690	-0.438222	-1.643088
H	-0.500293	-1.349381	-1.164408
C	-2.153349	-1.490711	0.237836
H	-2.973177	-0.880961	0.625411
H	-2.587314	-2.371307	-0.238892
H	-1.547754	-1.829587	1.082522

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	1.281211
C1	C13	1.501385
C1	C6	1.499750
N2	O3	1.534960
O3	H4	1.052735
O3	H5	0.972071
C6	H9	1.089946
C6	H8	1.094179
C6	H7	1.093925
O10	H11	0.963753
O10	H12	0.963367
C13	H14	1.092907
C13	C16	1.539804
C13	H15	1.091131
C16	H17	1.092761
C16	H18	1.091350
C16	H19	1.093196

Total SCF energy

	Value	Units
Total Energy	-364.59483513869901	Eh
Nuclear Repulsion	327.23589338076056	Eh
Electronic Energy	-691.83073308405233	Eh
One Electron Energy	-1133.64920545751306	Eh
Two Electron Energy	441.81847237346074	Eh
Potential Energy	-727.46621828210027	Eh
Kinetic Energy	362.87138314340132	Eh
Virial Ratio	2.00474948446022
Dispersion correction	-0.005360340	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-364.59483514	Eh
Final Single Point Energy	-364.60019548
Nuclear Repulsion	327.23589338	Eh
Dispersion correction	-0.005360340	Eh

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