flurochloridone_CONF8_water

Title:	flurochloridone_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358103
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_CONF8_water
H	4.347668	1.332955	0.989145
C	3.313767	1.161123	0.719321
C	2.938687	0.040960	-0.012950
C	4.003652	-0.933705	-0.408246
C	1.613418	-0.166685	-0.361116
C	0.639969	0.747283	0.039845
C	1.007507	1.855957	0.798489
H	0.266808	2.551850	1.161277
C	2.340245	2.058384	1.120779
F	4.657851	-1.400014	0.665044
F	4.929205	-0.368598	-1.195662
F	3.526175	-1.993132	-1.065299
H	2.617851	2.922767	1.708160
H	1.330152	-1.030397	-0.946556
H	-2.741894	0.638387	-2.237856
C	-2.830594	0.723863	-1.151199
Cl	-4.321807	1.628304	-0.823412
C	-2.724596	-0.664362	-0.527354
C	-1.205353	-0.841887	-0.546785
H	-0.843842	-1.524133	0.221114
H	-0.879197	-1.217797	-1.518646
N	-0.699686	0.508598	-0.306815
C	-1.602133	1.461610	-0.648168
O	-1.454744	2.664851	-0.616059
C	-3.313790	-0.724662	0.871218
H	-3.208953	-1.410926	-1.154765
H	-2.853403	-0.014633	1.556456
Cl	-3.084721	-2.363726	1.573522
H	-4.385750	-0.548791	0.853694

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	1.082258
C2	C9	1.383471
C2	C3	1.389846
C3	C4	1.496790
C3	C5	1.385884
C4	F10	1.340661
C4	F12	1.334949
C4	F11	1.340156
C5	C6	1.394170
C5	H14	1.081193
C6	N22	1.404215
C6	C7	1.392761
C7	C9	1.386015
C7	H8	1.079128
C9	H13	1.081314
H15	C16	1.093617
C16	C23	1.518693
C16	Cl17	1.774591
C16	C18	1.525643
C18	C25	1.518812
C18	C19	1.529703
C18	H26	1.088854
C19	N22	1.461880
C19	H21	1.091879
C19	H20	1.088953
N22	C23	1.356158
C23	O24	1.212660
C25	H29	1.086433
C25	Cl28	1.797842
C25	H27	1.088875

Solvation input


CPCM Dielectric	-0.03360783Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
Cl	2.3800
N	1.8900
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1813.39080737	Eh
Nuclear Repulsion	1713.13477551	Eh
Electronic Energy	-3526.52558289	Eh
One Electron Energy	-5900.95042731	Eh
Two Electron Energy	2374.42484442	Eh
Potential Energy	-3621.99894593	Eh
Kinetic Energy	1808.60813856	Eh
Virial Ratio	2.00264439
Dispersion correction	-0.014182780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.15775	7.85717	-0.30059
y	5.97517	-6.97251	-0.99734
z	1.28765	-1.56776	-0.28011
μ [Debye]			2.74173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1813.39080737	Eh
Final Single Point Energy	-1813.40499015
CPCM Dielectric	-0.03360783	Eh
Nuclear Repulsion	1713.13477551	Eh
Dispersion correction	-0.014182780	Eh

Report data

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