SP_sm5-2beckm

Title:	SP_sm5-2beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337734
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H9F3NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_sm5-2beckm
C	0.899479	0.107479	0.273599
N	1.597303	1.150800	0.494656
O	3.035892	0.982725	-0.226983
H	3.049685	1.678637	-0.910851
H	3.670619	1.242828	0.466369
C	-0.444172	0.297946	0.959064
H	-0.614438	-0.536596	1.644236
H	-0.454058	1.227161	1.532983
C	1.224260	-1.137910	-0.495373
H	0.596050	-1.117256	-1.394180
H	2.264082	-1.107581	-0.818887
C	0.938614	-2.419129	0.303067
H	-0.127394	-2.553245	0.493186
H	1.276634	-3.273864	-0.285097
H	1.478850	-2.432187	1.253108
C	-1.593698	0.362244	-0.046248
F	-2.716796	0.708323	0.575480
F	-1.332704	1.267509	-1.004106
F	-1.794090	-0.820341	-0.651521

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	1.274497
C1	C9	1.499265
C1	C6	1.520374
N2	O3	1.618194
O3	H5	0.975330
O3	H4	0.975786
C6	H8	1.092209
C6	C16	1.528462
C6	H7	1.093120
C9	H11	1.089409
C9	C12	1.536432
C9	H10	1.096781
C12	H15	1.092979
C12	H14	1.091222
C12	H13	1.091103
C16	F17	1.329536
C16	F18	1.343546
C16	F19	1.343510

Total SCF energy

	Value	Units
Total Energy	-625.21541555340025	Eh
Nuclear Repulsion	603.55527037842069	Eh
Electronic Energy	-1228.77070552311943	Eh
One Electron Energy	-2044.45809511803031	Eh
Two Electron Energy	815.68738959491088	Eh
Potential Energy	-1247.93513650863497	Eh
Kinetic Energy	622.71972095523472	Eh
Virial Ratio	2.00400773335769
Dispersion correction	-0.006828736	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-625.21541555	Eh
Final Single Point Energy	-625.22224429
Nuclear Repulsion	603.55527038	Eh
Dispersion correction	-0.006828736	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License