flurochloridone_CONF11_gas

Title:	flurochloridone_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358133
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H10Cl2F3NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
flurochloridone_CONF11_gas
H	4.373306	0.461690	-1.642545
C	3.327962	0.483739	-1.366700
C	2.913194	0.101496	-0.097290
C	3.956914	-0.285763	0.909310
C	1.575214	0.124224	0.258173
C	0.620392	0.547153	-0.670353
C	1.037880	0.932854	-1.942498
H	0.326182	1.274984	-2.680770
C	2.379950	0.894946	-2.282997
F	3.444429	-0.921249	1.963083
F	4.598702	0.795666	1.366058
F	4.885414	-1.085820	0.372312
H	2.684397	1.197552	-3.275489
H	1.271669	-0.180108	1.246245
H	-2.924309	2.039323	0.691928
C	-2.773811	0.955463	0.697570
Cl	-3.739739	0.310734	2.029325
C	-3.071412	0.395067	-0.689080
C	-1.754716	0.715466	-1.402029
H	-1.557670	0.027956	-2.225041
H	-1.774487	1.731616	-1.810355
N	-0.747392	0.583770	-0.360347
C	-1.284830	0.696550	0.897519
O	-0.715082	0.641533	1.952077
C	-3.376951	-1.094466	-0.670482
H	-3.905208	0.915905	-1.160440
H	-2.560022	-1.679516	-0.248363
Cl	-3.668192	-1.688680	-2.331829
H	-4.277094	-1.298437	-0.097001

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.081351
C2	C9	1.381093
C2	C3	1.389080
C3	C5	1.384580
C3	C4	1.500855
C4	F12	1.338122
C4	F10	1.333012
C4	F11	1.337909
C5	H14	1.077517
C5	C6	1.397396
C6	C7	1.393346
C6	N22	1.402953
C7	C9	1.385110
C7	H8	1.081024
C9	H13	1.081341
H15	C16	1.094273
C16	C23	1.524493
C16	Cl17	1.766993
C16	C18	1.524929
C18	C25	1.520661
C18	H26	1.090261
C18	C19	1.531222
C19	N22	1.455042
C19	H21	1.095300
C19	H20	1.090342
N22	C23	1.372511
C23	O24	1.199888
C25	H27	1.089881
C25	H29	1.086620
C25	Cl28	1.788291

Total SCF energy

	Value	Units
Total Energy	-1813.37562182	Eh
Nuclear Repulsion	1717.16544480	Eh
Electronic Energy	-3530.54106662	Eh
One Electron Energy	-5909.46492294	Eh
Two Electron Energy	2378.92385631	Eh
Potential Energy	-3622.02499086	Eh
Kinetic Energy	1808.64936903	Eh
Virial Ratio	2.00261314
Dispersion correction	-0.014020006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.81857	8.92454	-0.89403
y	7.13797	-6.34068	0.79729
z	-13.48208	11.74489	-1.73719
μ [Debye]			5.36361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1813.37562182	Eh
Final Single Point Energy	-1813.38964183
Nuclear Repulsion	1717.1654448	Eh
Dispersion correction	-0.014020006	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License