flurochloridone_CONF5_water

Title:	flurochloridone_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358105
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_CONF5_water
H	4.624622	1.614850	-0.442570
C	3.567216	1.386788	-0.429163
C	3.096820	0.183658	0.081765
C	4.082195	-0.783002	0.661474
C	1.738405	-0.095279	0.102040
C	0.832961	0.833694	-0.405648
C	1.302302	2.029770	-0.942854
H	0.624930	2.744310	-1.384565
C	2.661228	2.299116	-0.941523
F	3.576230	-2.009211	0.818697
F	4.511912	-0.380229	1.866905
F	5.172437	-0.903537	-0.106038
H	3.017011	3.230509	-1.359740
H	1.377646	-1.027272	0.515117
H	-3.673397	1.213328	-0.399323
C	-2.824761	0.659077	-0.006711
Cl	-3.105377	0.423202	1.757769
C	-2.521251	-0.640553	-0.725292
C	-1.032217	-0.838337	-0.454564
H	-0.860505	-1.369717	0.485453
H	-0.535015	-1.384055	-1.254081
N	-0.540146	0.533183	-0.385296
C	-1.520691	1.430135	-0.107695
O	-1.392475	2.623169	0.076828
C	-3.350360	-1.847117	-0.366211
H	-2.647374	-0.428902	-1.791463
H	-3.059057	-2.701515	-0.973283
Cl	-5.088855	-1.531241	-0.683725
H	-3.254968	-2.117888	0.682572

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	1.081804
C2	C9	1.384077
C2	C3	1.389187
C3	C5	1.386906
C3	C4	1.497150
C4	F11	1.341621
C4	F10	1.335780
C4	F12	1.338742
C5	C6	1.393042
C5	H14	1.081384
C6	C7	1.392648
C6	N22	1.405754
C7	C9	1.385362
C7	H8	1.079124
C9	H13	1.081194
H15	C16	1.086978
C16	Cl17	1.802158
C16	C23	1.518330
C16	C18	1.515756
C18	H26	1.094269
C18	C19	1.526314
C18	C25	1.507368
C19	H21	1.088230
C19	H20	1.093381
C19	N22	1.458766
N22	C23	1.357591
C23	O24	1.214009
C25	H29	1.087365
C25	H27	1.087837
C25	Cl28	1.795260

Solvation input


CPCM Dielectric	-0.03511269Eh
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	-1813.39230861	Eh
Nuclear Repulsion	1710.95632790	Eh
Electronic Energy	-3524.34863651	Eh
One Electron Energy	-5896.82666919	Eh
Two Electron Energy	2372.47803269	Eh
Potential Energy	-3622.01583690	Eh
Kinetic Energy	1808.62352830	Eh
Virial Ratio	2.00263669
Dispersion correction	-0.014037986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.42145	5.78822	0.36677
y	4.33192	-5.82859	-1.49667
z	-9.82365	8.15043	-1.67322
μ [Debye]			5.78179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1813.39230861	Eh
Final Single Point Energy	-1813.40634659
CPCM Dielectric	-0.03511269	Eh
Nuclear Repulsion	1710.9563279	Eh
Dispersion correction	-0.014037986	Eh

Report data

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