SP_sm0-5beckm

Title:	SP_sm0-5beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337810
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_sm0-5beckm
C	1.148267	1.158667	-0.097166
N	2.153993	0.491478	0.294115
O	2.018553	-0.963102	-0.169278
H	2.827565	-1.399654	0.156829
H	1.201157	-1.371506	0.221044
C	-0.060763	0.728160	-0.880978
H	-0.569821	1.608235	-1.277450
H	0.229568	0.089774	-1.721146
C	-1.059150	-0.032752	-0.012099
F	-2.103297	-0.430217	-0.708565
F	-1.452797	0.673387	1.037535
F	-0.453706	-1.179875	0.497152
H	1.252094	2.193956	0.232743

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	1.268750
C1	H13	1.091533
C1	C6	1.503812
N2	O3	1.532606
O3	H4	0.975410
O3	H5	0.993620
C6	H8	1.094400
C6	H7	1.091266
C6	C9	1.526668
C9	F11	1.324886
C9	F12	1.393481
C9	F10	1.316543

Total SCF energy

	Value	Units
Total Energy	-546.56644279461341	Eh
Nuclear Repulsion	429.39761682334728	Eh
Electronic Energy	-975.96406665630354	Eh
One Electron Energy	-1593.01804499551349	Eh
Two Electron Energy	617.05397833920995	Eh
Potential Energy	-1091.08932279611872	Eh
Kinetic Energy	544.52288000150543	Eh
Virial Ratio	2.00375294201247
Dispersion correction	-0.003866778	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-546.56644279	Eh
Final Single Point Energy	-546.57030957
Nuclear Repulsion	429.39761682	Eh
Dispersion correction	-0.003866778	Eh

Report data

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