SP_ts0-5beckm

Title:	SP_ts0-5beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337686
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C3H5F3NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

13
SP_ts0-5beckm
C	-0.708362	0.981480	-0.306584
N	-1.088362	2.052086	0.082210
O	0.790384	3.141815	0.128817
H	0.750289	3.931884	-0.425382
H	0.980580	3.452588	1.023597
C	0.242801	-0.044514	-0.772091
H	0.052004	-0.250867	-1.829961
H	1.243153	0.382785	-0.646650
C	0.089743	-1.338803	0.044469
F	0.946974	-2.242674	-0.398333
F	-1.160530	-1.805879	-0.081859
F	0.316701	-1.098665	1.338517
H	-1.900252	0.895104	-0.138960

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	C6	1.474473
C1	H13	1.206715
C1	N2	1.200732
O3	H5	0.966119
O3	H4	0.965895
C6	H8	1.095000
C6	H7	1.094566
C6	C9	1.537980
C9	F11	1.340635
C9	F10	1.322082
C9	F12	1.335566

Total SCF energy

	Value	Units
Total Energy	-546.54210124863801	Eh
Nuclear Repulsion	401.01701230359589	Eh
Electronic Energy	-947.55915311529941	Eh
One Electron Energy	-1537.14623849289364	Eh
Two Electron Energy	589.58708537759424	Eh
Potential Energy	-1091.06164190703385	Eh
Kinetic Energy	544.51954065839584	Eh
Virial Ratio	2.00371439487332
Dispersion correction	-0.003605017	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-546.54210125	Eh
Final Single Point Energy	-546.54570627
Nuclear Repulsion	401.0170123	Eh
Dispersion correction	-0.003605017	Eh

Report data

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