/9H2O/9Agua-solo/water CONF19

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF19_orca
O	-0.680724	0.270234	-2.785796
H	-1.037737	0.251117	-3.678930
H	0.290430	0.135113	-2.874957
H	-1.976050	0.987688	0.338549
H	-1.528300	-1.074939	-0.099479
H	0.635410	-1.238573	-0.294517
O	1.093889	1.624593	0.842447
H	0.633919	1.338979	1.669083
O	-1.186751	2.112064	-0.723375
H	-0.336679	2.095529	-0.247123
H	1.821263	2.188780	1.123156
H	-1.036723	1.548421	-1.505197
O	-1.032779	-1.623169	-0.736177
H	-1.021050	-1.077552	-1.543865
O	-2.270157	0.264727	0.943526
H	-3.229016	0.332021	0.988882
O	1.555547	-0.963490	-0.073113
H	1.463411	-0.034979	0.225299
O	1.995766	-0.219252	-2.753391
H	1.974623	-0.514361	-1.821016
H	2.103937	-1.032312	-3.257192
O	0.983417	-1.868308	2.561530
H	0.228163	-2.439281	2.381175
H	1.310374	-1.627831	1.672938
O	-0.298761	0.590176	2.919650
H	-1.095227	0.472337	2.370007
H	0.139980	-0.284157	2.890031

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	0.962035
O1	H3	0.984554
H4	O15	0.987506
H5	O13	0.975439
H6	O17	0.985567
O7	H11	0.962381
O7	H8	0.988167
O9	H12	0.975422
O9	H10	0.974532
O13	H14	0.974780
O15	H16	0.962287
O17	H18	0.979628
O19	H20	0.978192
O19	H21	0.962592
O22	H24	0.976896
O22	H23	0.963819
O25	H27	0.978687
O25	H26	0.974860

Solvation input


CPCM Dielectric	-0.06943979Eh
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	-686.59608643	Eh
Nuclear Repulsion	613.07196279	Eh
Electronic Energy	-1299.66804922	Eh
One Electron Energy	-2167.96914974	Eh
Two Electron Energy	868.30110052	Eh
Potential Energy	-1368.83408231	Eh
Kinetic Energy	682.23799588	Eh
Virial Ratio	2.00638793

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81419	0.03454	-0.77964
y	-0.29062	0.07667	-0.21395
z	-1.70947	-0.21478	-1.92425
μ [Debye]			5.30521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59608643	Eh
Dispersion correction	-0.0109944	Eh
Final Single Point Energy	-686.52355187	Eh
CPCM Dielectric	-0.06943979	Eh
Nuclear Repulsion	613.07196279	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF19_orca
O	-0.679856	0.271551	-2.786508
H	-1.035278	0.252601	-3.680196
H	0.291603	0.138008	-2.874161
H	-1.977300	0.987944	0.338537
H	-1.528949	-1.075119	-0.100831
H	0.635972	-1.239021	-0.298160
O	1.092898	1.624065	0.841472
H	0.633311	1.339567	1.668463
O	-1.188043	2.113659	-0.723588
H	-0.337915	2.096968	-0.247414
H	1.820069	2.188831	1.121272
H	-1.037718	1.550178	-1.505375
O	-1.033992	-1.624016	-0.737275
H	-1.020939	-1.077724	-1.544338
O	-2.270513	0.264879	0.943469
H	-3.229273	0.332217	0.989686
O	1.555312	-0.964869	-0.072626
H	1.462330	-0.035798	0.223673
O	1.996343	-0.220138	-2.752628
H	1.974146	-0.516209	-1.820792
H	2.104245	-1.032457	-3.257440
O	0.985523	-1.867575	2.563283
H	0.231079	-2.439368	2.388466
H	1.308380	-1.631568	1.673338
O	-0.298117	0.589891	2.920153
H	-1.094701	0.471051	2.371056
H	0.141569	-0.283964	2.890598

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	0.961957
O1	H3	0.984505
H4	O15	0.987289
H5	O13	0.975362
H6	O17	0.985500
O7	H11	0.962303
O7	H8	0.987964
O9	H12	0.975346
O9	H10	0.974545
O13	H14	0.974657
O15	H16	0.962232
O17	H18	0.979598
O19	H20	0.977992
O19	H21	0.962466
O22	H24	0.975673
O22	H23	0.962649
O25	H27	0.978683
O25	H26	0.974770

Solvation input


CPCM Dielectric	-0.06943149Eh
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	-686.59604287	Eh
Nuclear Repulsion	612.96412004	Eh
Electronic Energy	-1299.56016291	Eh
One Electron Energy	-2167.75323496	Eh
Two Electron Energy	868.19307206	Eh
Potential Energy	-1368.84148168	Eh
Kinetic Energy	682.24543881	Eh
Virial Ratio	2.00637689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81445	0.03546	-0.77899
y	-0.29030	0.07578	-0.21452
z	-1.71060	-0.21313	-1.92373
μ [Debye]			5.30352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59604287	Eh
Dispersion correction	-0.010989	Eh
Final Single Point Energy	-686.52357045	Eh
CPCM Dielectric	-0.06943149	Eh
Nuclear Repulsion	612.96412004	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF19_orca
O	-0.679856	0.271551	-2.786508
H	-1.035278	0.252601	-3.680196
H	0.291603	0.138008	-2.874161
H	-1.977300	0.987944	0.338537
H	-1.528949	-1.075119	-0.100831
H	0.635972	-1.239021	-0.298160
O	1.092898	1.624065	0.841472
H	0.633311	1.339567	1.668463
O	-1.188043	2.113659	-0.723588
H	-0.337915	2.096968	-0.247414
H	1.820069	2.188831	1.121272
H	-1.037718	1.550178	-1.505375
O	-1.033992	-1.624016	-0.737275
H	-1.020939	-1.077724	-1.544338
O	-2.270513	0.264879	0.943469
H	-3.229273	0.332217	0.989686
O	1.555312	-0.964869	-0.072626
H	1.462330	-0.035798	0.223673
O	1.996343	-0.220138	-2.752628
H	1.974146	-0.516209	-1.820792
H	2.104245	-1.032457	-3.257440
O	0.985523	-1.867575	2.563283
H	0.231079	-2.439368	2.388466
H	1.308380	-1.631568	1.673338
O	-0.298117	0.589891	2.920153
H	-1.094701	0.471051	2.371056
H	0.141569	-0.283964	2.890598

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	0.961957
O1	H3	0.984505
H4	O15	0.987289
H5	O13	0.975362
H6	O17	0.985500
O7	H11	0.962303
O7	H8	0.987964
O9	H12	0.975346
O9	H10	0.974545
O13	H14	0.974657
O15	H16	0.962232
O17	H18	0.979598
O19	H20	0.977992
O19	H21	0.962466
O22	H24	0.975673
O22	H23	0.962649
O25	H27	0.978683
O25	H26	0.974770

Solvation input


CPCM Dielectric	-0.06943141Eh
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	-686.59601899	Eh
Nuclear Repulsion	612.96412004	Eh
Electronic Energy	-1299.56013903	Eh
One Electron Energy	-2167.75185715	Eh
Two Electron Energy	868.19171812	Eh
Potential Energy	-1368.83984780	Eh
Kinetic Energy	682.24382881	Eh
Virial Ratio	2.00637923

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81445	0.03548	-0.77897
y	-0.29030	0.07560	-0.21470
z	-1.71060	-0.21300	-1.92360
μ [Debye]			5.30326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59601899	Eh
Dispersion correction	-0.010989	Eh
Final Single Point Energy	-686.52354656	Eh
CPCM Dielectric	-0.06943141	Eh
Nuclear Repulsion	612.96412004	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497186
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