/9H2O/9Agua-solo/basicity/water CONF144

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF144_orca
O	-2.363817	-1.142297	-0.554513
H	-3.087889	-1.760286	-0.701546
H	-2.716095	-0.459123	0.054981
H	2.186822	1.144533	0.805615
H	1.840528	-0.937668	-1.191214
H	-0.975408	-1.745934	0.367101
O	-3.026217	0.902651	1.147371
H	-3.700115	0.762243	1.821372
O	1.333812	1.664113	0.567425
H	0.575424	1.273421	1.180424
H	-3.297156	1.700835	0.680780
H	1.129138	1.388566	-0.397434
O	2.152101	-1.624804	-0.583538
H	1.362184	-1.827498	-0.046262
O	3.350698	0.177387	1.033241
H	4.119809	0.519300	0.562662
O	-0.188126	-1.874109	0.939904
H	-0.380365	-2.645858	1.483175
O	-0.383954	0.623034	2.044976
H	-1.294824	0.851046	1.776286
H	-0.290291	-0.321597	1.787649
O	-1.534770	0.482127	-2.602199
H	-1.886447	-0.141257	-1.932602
H	-1.502651	-0.026423	-3.419792
O	0.965285	0.829701	-1.813747
H	1.399011	1.395043	-2.462479
H	0.024657	0.725555	-2.123090
H	3.018825	-0.566739	0.470827

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980974
O1	H2	0.963229
H4	O9	1.026803
H5	O13	0.968764
H6	O17	0.982011
O7	H11	0.963438
O7	H8	0.963395
O9	H10	1.050505
O9	H12	1.024095
O13	H14	0.976585
O15	H28	0.990037
O15	H16	0.964303
O17	H18	0.963170
O19	H20	0.976662
O19	H21	0.983523
O22	H24	0.963386
O22	H23	0.980125
O25	H27	0.995651
O25	H26	0.963630

Solvation input


CPCM Dielectric	-0.14464226Eh
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	-687.04766662	Eh
Nuclear Repulsion	620.44769436	Eh
Electronic Energy	-1307.49536098	Eh
One Electron Energy	-2169.14855174	Eh
Two Electron Energy	861.65319076	Eh
Potential Energy	-1369.64625084	Eh
Kinetic Energy	682.59858422	Eh
Virial Ratio	2.00651786

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.40711	-0.26070	-3.66780
y	-0.62178	0.58883	-0.03295
z	-1.37423	0.30028	-1.07395
μ [Debye]			9.71460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04766662	Eh
Dispersion correction	-0.01079284	Eh
Final Single Point Energy	-686.97696795	Eh
CPCM Dielectric	-0.14464226	Eh
Nuclear Repulsion	620.44769436	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF144_orca
O	-2.362813	-1.141398	-0.554300
H	-3.087072	-1.758859	-0.701936
H	-2.714684	-0.458247	0.055454
H	2.186979	1.144547	0.806080
H	1.837991	-0.937158	-1.193158
H	-0.975064	-1.744368	0.369673
O	-3.024711	0.902940	1.148691
H	-3.701685	0.760764	1.819179
O	1.333462	1.664370	0.568278
H	0.575564	1.272747	1.181110
H	-3.293741	1.702584	0.683326
H	1.127674	1.389472	-0.396512
O	2.150211	-1.623590	-0.584978
H	1.359415	-1.827076	-0.049551
O	3.350883	0.177569	1.032139
H	4.117953	0.519926	0.559681
O	-0.187030	-1.874249	0.940899
H	-0.380441	-2.646320	1.482631
O	-0.384906	0.622284	2.045106
H	-1.296476	0.850570	1.777613
H	-0.291882	-0.322233	1.786873
O	-1.533686	0.480669	-2.604125
H	-1.887049	-0.139268	-1.932036
H	-1.496114	-0.032811	-3.417393
O	0.965571	0.830977	-1.813527
H	1.398516	1.397288	-2.461551
H	0.025874	0.722438	-2.124310
H	3.017430	-0.567611	0.472032

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980973
O1	H2	0.963123
H4	O9	1.027257
H5	O13	0.968790
H6	O17	0.981919
O7	H11	0.963521
O7	H8	0.963360
O9	H10	1.050400
O9	H12	1.024079
O13	H14	0.976446
O15	H28	0.990053
O15	H16	0.963754
O17	H18	0.962795
O19	H20	0.977050
O19	H21	0.983590
O22	H24	0.962537
O22	H23	0.980250
O25	H27	0.995689
O25	H26	0.963371

Solvation input


CPCM Dielectric	-0.14476820Eh
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	-687.04767718	Eh
Nuclear Repulsion	620.51336908	Eh
Electronic Energy	-1307.56104626	Eh
One Electron Energy	-2169.26988493	Eh
Two Electron Energy	861.70883867	Eh
Potential Energy	-1369.64934518	Eh
Kinetic Energy	682.60166800	Eh
Virial Ratio	2.00651333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.41218	-0.26058	-3.67275
y	-0.62633	0.58877	-0.03756
z	-1.37232	0.30071	-1.07161
μ [Debye]			9.72512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04767718	Eh
Dispersion correction	-0.01079608	Eh
Final Single Point Energy	-686.97695483	Eh
CPCM Dielectric	-0.1447682	Eh
Nuclear Repulsion	620.51336908	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF144_orca
O	-2.361485	-1.139499	-0.553293
H	-3.086234	-1.756075	-0.701525
H	-2.712794	-0.455328	0.055567
H	2.186506	1.142989	0.807992
H	1.831849	-0.934839	-1.194699
H	-0.973533	-1.743677	0.370443
O	-3.022184	0.903785	1.151043
H	-3.702692	0.759556	1.817527
O	1.333180	1.664490	0.570419
H	0.574647	1.271646	1.181319
H	-3.288500	1.705723	0.687868
H	1.127218	1.391991	-0.394890
O	2.144855	-1.623884	-0.589719
H	1.355459	-1.824856	-0.051399
O	3.349159	0.175285	1.028764
H	4.114944	0.522640	0.558755
O	-0.186656	-1.873199	0.943127
H	-0.381722	-2.646474	1.482166
O	-0.387139	0.621801	2.045666
H	-1.299704	0.848469	1.778309
H	-0.293049	-0.322896	1.788020
O	-1.530812	0.475511	-2.606549
H	-1.882306	-0.143816	-1.932866
H	-1.484507	-0.042096	-3.416038
O	0.965733	0.832896	-1.812705
H	1.397888	1.400066	-2.460181
H	0.025962	0.722656	-2.122410
H	3.016093	-0.566917	0.464703

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980927
O1	H2	0.963016
H4	O9	1.027896
H5	O13	0.968895
H6	O17	0.981793
O7	H11	0.963618
O7	H8	0.963376
O9	H10	1.050189
O9	H12	1.023962
O13	H14	0.976383
O15	H28	0.989930
O15	H16	0.963323
O17	H18	0.962584
O19	H20	0.977565
O19	H21	0.983711
O22	H24	0.961943
O22	H23	0.980287
O25	H27	0.995610
O25	H26	0.963154

Solvation input


CPCM Dielectric	-0.14499496Eh
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	-687.04776764	Eh
Nuclear Repulsion	620.69967885	Eh
Electronic Energy	-1307.74744649	Eh
One Electron Energy	-2169.62834611	Eh
Two Electron Energy	861.88089962	Eh
Potential Energy	-1369.65274297	Eh
Kinetic Energy	682.60497533	Eh
Virial Ratio	2.00650858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.40618	-0.26056	-3.66674
y	-0.62020	0.58963	-0.03057
z	-1.36862	0.30222	-1.06640
μ [Debye]			9.70657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04776764	Eh
Dispersion correction	-0.01080403	Eh
Final Single Point Energy	-686.97696499	Eh
CPCM Dielectric	-0.14499496	Eh
Nuclear Repulsion	620.69967885	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF144_orca
O	-2.361485	-1.139499	-0.553293
H	-3.086234	-1.756075	-0.701525
H	-2.712794	-0.455328	0.055567
H	2.186506	1.142989	0.807992
H	1.831849	-0.934839	-1.194699
H	-0.973533	-1.743677	0.370443
O	-3.022184	0.903785	1.151043
H	-3.702692	0.759556	1.817527
O	1.333180	1.664490	0.570419
H	0.574647	1.271646	1.181319
H	-3.288500	1.705723	0.687868
H	1.127218	1.391991	-0.394890
O	2.144855	-1.623884	-0.589719
H	1.355459	-1.824856	-0.051399
O	3.349159	0.175285	1.028764
H	4.114944	0.522640	0.558755
O	-0.186656	-1.873199	0.943127
H	-0.381722	-2.646474	1.482166
O	-0.387139	0.621801	2.045666
H	-1.299704	0.848469	1.778309
H	-0.293049	-0.322896	1.788020
O	-1.530812	0.475511	-2.606549
H	-1.882306	-0.143816	-1.932866
H	-1.484507	-0.042096	-3.416038
O	0.965733	0.832896	-1.812705
H	1.397888	1.400066	-2.460181
H	0.025962	0.722656	-2.122410
H	3.016093	-0.566917	0.464703

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980927
O1	H2	0.963016
H4	O9	1.027896
H5	O13	0.968895
H6	O17	0.981793
O7	H11	0.963618
O7	H8	0.963376
O9	H10	1.050189
O9	H12	1.023962
O13	H14	0.976383
O15	H28	0.989930
O15	H16	0.963323
O17	H18	0.962584
O19	H20	0.977565
O19	H21	0.983711
O22	H24	0.961943
O22	H23	0.980287
O25	H27	0.995610
O25	H26	0.963154

Solvation input


CPCM Dielectric	-0.14499589Eh
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	-687.04775790	Eh
Nuclear Repulsion	620.69967885	Eh
Electronic Energy	-1307.74743675	Eh
One Electron Energy	-2169.62789263	Eh
Two Electron Energy	861.88045589	Eh
Potential Energy	-1369.65214972	Eh
Kinetic Energy	682.60439182	Eh
Virial Ratio	2.00650943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.40618	-0.26062	-3.66680
y	-0.62020	0.58963	-0.03057
z	-1.36862	0.30215	-1.06647
μ [Debye]			9.70676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0477579	Eh
Dispersion correction	-0.01080403	Eh
Final Single Point Energy	-686.97695525	Eh
CPCM Dielectric	-0.14499589	Eh
Nuclear Repulsion	620.69967885	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF144_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497364
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
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

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