/Gas-phase/CCSDT-F12 TS2

Title:	/Gas-phase/CCSDT-F12 TS2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/477126
Program:	Orca 5.0.3 - RELEASE
Author:	Mates Torres, Eric
Formula:	C2H5NO2
Calculation type:	Geometry optimization
Method:	CCSD(T)-F12

JOB |

Atomic coordinates [Å]

10
/Gas-phase/CCSDT-F12 TS2
C	-0.776530	0.135949	0.660114
C	-0.180115	-1.182509	0.822718
H	-0.501986	0.954716	1.322178
H	-1.686622	0.244533	0.070878
O	-1.049595	-1.317608	1.773444
O	0.696195	-1.847219	0.301552
N	0.674212	0.787373	-1.061779
H	0.335734	0.942215	-2.011891
H	1.431005	1.448669	-0.878991
H	1.057702	-0.166118	-0.998224

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H3	1.088156
C1	H4	1.089613
C1	C2	1.456188
C2	O5	1.295425
C2	O6	1.217117
N7	H8	1.020420
N7	H9	1.021499
N7	H10	1.029684

Total SCF energy

	Value	Units
Total Energy	-282.85142594	Eh
Nuclear Repulsion	171.27423542	Eh
Electronic Energy	-454.12566136	Eh
One Electron Energy	-726.44047156	Eh
Two Electron Energy	272.31481020	Eh
Potential Energy	-565.06225429	Eh
Kinetic Energy	282.21082835	Eh
Virial Ratio	2.00226993
T1 diagnostic	0.022056601

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MDCI

	NUC	ELEC	TOTAL
x	1.03946	-1.08380	-0.04433
y	6.23737	-4.52380	1.71357
z	-4.43348	3.53684	-0.89665
μ [Debye]			4.91709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-282.85142594	Eh
Final Single Point Energy	-284.04121582	Eh
Nuclear Repulsion	171.27423542	Eh

Report data

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