/9H2O/9Agua-solo/water CONF186

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF186_orca
O	2.073259	-0.718800	1.107199
H	1.981957	-0.438068	0.157907
H	2.806626	-1.341179	1.132217
H	-3.352195	0.800016	-0.735751
H	-2.160554	-0.950622	-1.024350
H	-0.365231	-2.050667	-1.846161
O	1.717001	0.095429	-1.394493
H	1.285503	-0.682514	-1.809059
O	-0.620854	1.605652	1.720010
H	-0.729805	0.631674	1.775303
H	0.995379	0.743433	-1.276770
H	0.302054	1.745783	2.013750
O	-1.704283	-1.782533	-0.742261
H	-2.378772	-2.469216	-0.759106
O	-2.784666	0.559260	-1.474899
H	-1.970123	1.092439	-1.340007
O	0.429255	-2.109345	-2.418299
H	0.930489	-2.846574	-2.057059
O	-0.438300	1.813719	-0.917574
H	-0.497403	1.792362	0.075881
H	-0.346415	2.742017	-1.155307
O	2.090396	1.695934	2.403206
H	2.201826	0.818774	1.980526
H	2.465419	2.314266	1.768863
O	-0.627420	-1.167724	1.758252
H	0.328379	-1.159698	1.568967
H	-1.039259	-1.412481	0.907576

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.994134
O1	H3	0.962190
H4	O15	0.962493
H5	O13	0.989865
H6	O17	0.980812
O7	H11	0.976988
O7	H8	0.981453
O9	H10	0.981611
O9	H12	0.978611
O13	H14	0.962680
O15	H16	0.982831
O17	H18	0.961892
O19	H21	0.962651
O19	H20	0.995441
O22	H23	0.980043
O22	H24	0.961960
O25	H27	0.976303
O25	H26	0.974395

Solvation input


CPCM Dielectric	-0.07613016Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59338149	Eh
Nuclear Repulsion	605.88198127	Eh
Electronic Energy	-1292.47536276	Eh
One Electron Energy	-2153.99390501	Eh
Two Electron Energy	861.51854224	Eh
Potential Energy	-1368.88025804	Eh
Kinetic Energy	682.28687655	Eh
Virial Ratio	2.00631187

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15740	-0.15511	0.00229
y	-0.54389	-0.07046	-0.61435
z	-0.58670	-0.26288	-0.84958
μ [Debye]			2.66491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59338149	Eh
Dispersion correction	-0.01048427	Eh
Final Single Point Energy	-686.52401955	Eh
CPCM Dielectric	-0.07613016	Eh
Nuclear Repulsion	605.88198127	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF186_orca
O	2.073718	-0.719743	1.106825
H	1.981094	-0.438821	0.157689
H	2.807466	-1.341696	1.130746
H	-3.359243	0.799405	-0.743468
H	-2.156942	-0.952280	-1.032492
H	-0.366033	-2.051739	-1.846486
O	1.716030	0.095186	-1.394513
H	1.281662	-0.680649	-1.810213
O	-0.620293	1.606013	1.720982
H	-0.730554	0.631953	1.773468
H	0.996594	0.745379	-1.274998
H	0.303407	1.743894	2.013257
O	-1.703899	-1.782491	-0.739860
H	-2.378622	-2.468905	-0.758317
O	-2.782182	0.558486	-1.475379
H	-1.971368	1.095361	-1.332265
O	0.429342	-2.111163	-2.417496
H	0.932790	-2.844794	-2.051597
O	-0.438495	1.814010	-0.916433
H	-0.496581	1.793169	0.077255
H	-0.346959	2.742183	-1.154826
O	2.092139	1.695100	2.402727
H	2.202530	0.818177	1.979299
H	2.465230	2.313760	1.767526
O	-0.626564	-1.167292	1.759528
H	0.328802	-1.160368	1.567932
H	-1.040805	-1.410801	0.909674

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.994161
O1	H3	0.962177
H4	O15	0.962671
H5	O13	0.990016
H6	O17	0.980920
O7	H11	0.977048
O7	H8	0.981530
O9	H10	0.981685
O9	H12	0.978600
O13	H14	0.962682
O15	H16	0.982922
O17	H18	0.962058
O19	H21	0.962660
O19	H20	0.995602
O22	H23	0.980036
O22	H24	0.961986
O25	H27	0.976291
O25	H26	0.974413

Solvation input


CPCM Dielectric	-0.07618021Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59340592	Eh
Nuclear Repulsion	605.90123533	Eh
Electronic Energy	-1292.49464125	Eh
One Electron Energy	-2154.03323228	Eh
Two Electron Energy	861.53859103	Eh
Potential Energy	-1368.87863921	Eh
Kinetic Energy	682.28523329	Eh
Virial Ratio	2.00631433

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14390	-0.15457	-0.01068
y	-0.53519	-0.06997	-0.60516
z	-0.59978	-0.26278	-0.86256
μ [Debye]			2.67836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59340592	Eh
Dispersion correction	-0.01048519	Eh
Final Single Point Energy	-686.52403674	Eh
CPCM Dielectric	-0.07618021	Eh
Nuclear Repulsion	605.90123533	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF186_orca
O	2.073718	-0.719743	1.106825
H	1.981094	-0.438821	0.157689
H	2.807466	-1.341696	1.130746
H	-3.359243	0.799405	-0.743468
H	-2.156942	-0.952280	-1.032492
H	-0.366033	-2.051739	-1.846486
O	1.716030	0.095186	-1.394513
H	1.281662	-0.680649	-1.810213
O	-0.620293	1.606013	1.720982
H	-0.730554	0.631953	1.773468
H	0.996594	0.745379	-1.274998
H	0.303407	1.743894	2.013257
O	-1.703899	-1.782491	-0.739860
H	-2.378622	-2.468905	-0.758317
O	-2.782182	0.558486	-1.475379
H	-1.971368	1.095361	-1.332265
O	0.429342	-2.111163	-2.417496
H	0.932790	-2.844794	-2.051597
O	-0.438495	1.814010	-0.916433
H	-0.496581	1.793169	0.077255
H	-0.346959	2.742183	-1.154826
O	2.092139	1.695100	2.402727
H	2.202530	0.818177	1.979299
H	2.465230	2.313760	1.767526
O	-0.626564	-1.167292	1.759528
H	0.328802	-1.160368	1.567932
H	-1.040805	-1.410801	0.909674

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.994161
O1	H3	0.962177
H4	O15	0.962671
H5	O13	0.990016
H6	O17	0.980920
O7	H11	0.977048
O7	H8	0.981530
O9	H10	0.981685
O9	H12	0.978600
O13	H14	0.962682
O15	H16	0.982922
O17	H18	0.962058
O19	H21	0.962660
O19	H20	0.995602
O22	H23	0.980036
O22	H24	0.961986
O25	H27	0.976291
O25	H26	0.974413

Solvation input


CPCM Dielectric	-0.07618024Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-686.59341490	Eh
Nuclear Repulsion	605.90123533	Eh
Electronic Energy	-1292.49465023	Eh
One Electron Energy	-2154.03377976	Eh
Two Electron Energy	861.53912953	Eh
Potential Energy	-1368.87923829	Eh
Kinetic Energy	682.28582339	Eh
Virial Ratio	2.00631347

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14390	-0.15466	-0.01077
y	-0.53519	-0.06998	-0.60517
z	-0.59978	-0.26261	-0.86239
μ [Debye]			2.67803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5934149	Eh
Dispersion correction	-0.01048519	Eh
Final Single Point Energy	-686.52404572	Eh
CPCM Dielectric	-0.07618024	Eh
Nuclear Repulsion	605.90123533	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF186_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497182
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results