SP_ts1-6bbeckm

Title:	SP_ts1-6bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337665
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C4H12NO3
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

20
SP_ts1-6bbeckm
C	-0.275948	0.186835	-0.932403
N	0.539402	0.380943	-1.780167
C	-1.173090	-0.194959	-2.312444
H	-1.423284	-1.228429	-2.073385
H	-1.973298	0.537041	-2.205338
H	-0.725315	-0.128608	-3.305756
O	1.919071	1.004750	0.331799
H	2.608046	0.357015	0.580119
H	2.348389	1.864626	0.330197
O	3.703079	-0.972946	1.032855
H	4.377421	-1.316893	0.439626
H	4.047237	-1.077018	1.924895
C	-0.835728	0.110531	0.448916
H	-0.157070	-0.546914	1.012913
H	-0.747239	1.124321	0.867850
O	-2.135539	-0.359752	0.352255
C	-2.778502	-0.471468	1.623797
H	-2.865892	0.511443	2.099717
H	-3.770229	-0.873730	1.427370
H	-2.225500	-1.156369	2.276066

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	1.192131
C1	C3	1.689717
C1	C13	1.492387
C3	H6	1.091592
C3	H5	1.089784
C3	H4	1.089865
O7	H8	0.977707
O7	H9	0.961095
O10	H12	0.961775
O10	H11	0.961747
C13	H15	1.100503
C13	O16	1.385647
C13	H14	1.100410
O16	C17	1.429231
C17	H19	1.088081
C17	H20	1.095607
C17	H18	1.095560

Total SCF energy

	Value	Units
Total Energy	-439.77164345805727	Eh
Nuclear Repulsion	384.84326461293705	Eh
Electronic Energy	-824.61484133426382	Eh
One Electron Energy	-1351.38599366615881	Eh
Two Electron Energy	526.77115233189500	Eh
Potential Energy	-877.57653047747033	Eh
Kinetic Energy	437.80488701941306	Eh
Virial Ratio	2.00449231266474
Dispersion correction	-0.005297277	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-439.77164346	Eh
Final Single Point Energy	-439.77694073
Nuclear Repulsion	384.84326461	Eh
Dispersion correction	-0.005297277	Eh

Report data

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