/9H2O/9Agua-solo/basicity/gas CONF100

Title:	/9H2O/9Agua-solo/basicity/gas CONF100_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497467
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF100_orca
O	-1.142158	-1.274382	-1.016108
H	-1.271487	-0.339472	-0.748274
H	-1.975108	-1.580721	-1.382711
H	1.801396	0.359057	0.569421
H	0.710167	1.147516	-2.767056
H	-0.708888	-3.903876	3.792341
O	-2.785262	3.001716	0.594683
H	-3.267032	3.551599	-0.025790
O	1.023180	0.386958	1.224974
H	0.261658	0.865946	0.748520
H	-2.725603	3.504526	1.409304
H	0.708508	-0.615479	1.395352
O	0.429665	2.009123	-2.424763
H	1.230835	2.531532	-2.340958
O	2.769323	0.254135	-0.625992
H	2.346982	-0.242842	-1.354831
O	-0.878317	-2.975286	3.615585
H	-0.837441	-2.531075	4.465181
O	-0.857037	1.323096	-0.229452
H	-0.422693	1.709733	-1.034188
H	-1.552736	1.947338	0.078916
O	1.120357	-0.796352	-2.544851
H	0.314745	-1.127960	-2.098967
H	1.312415	-1.394120	-3.271318
O	0.258521	-1.935541	1.419820
H	-0.365339	-2.047508	0.686607
H	-0.149788	-2.299426	2.238939
H	3.643968	-0.114479	-0.482876

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	H2	0.981080
O1	H3	0.960233
H4	O9	1.017914
H5	O13	0.968614
H6	O17	0.960327
O7	H11	0.959158
O7	H8	0.958885
O9	H10	1.018015
O9	H12	1.064390
O13	H14	0.960108
O15	H16	0.978041
O15	H28	0.959876
O17	H18	0.959587
O19	H21	0.984259
O19	H20	0.992846
O22	H24	0.960191
O22	H23	0.978666
O25	H27	0.984929
O25	H26	0.969195

Total SCF energy

	Value	Units
Total Energy	-686.92874831	Eh
Nuclear Repulsion	594.01887823	Eh
Electronic Energy	-1280.94762655	Eh
One Electron Energy	-2118.13628153	Eh
Two Electron Energy	837.18865498	Eh
Potential Energy	-1369.66201164	Eh
Kinetic Energy	682.73326332	Eh
Virial Ratio	2.00614513

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67429	0.19177	-0.48252
y	-0.46814	0.05475	-0.41339
z	-0.12551	0.61603	0.49052
μ [Debye]			2.04031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92874831	Eh
Dispersion correction	-0.00989158	Eh
Final Single Point Energy	-686.86367849	Eh
Nuclear Repulsion	594.01887823	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF100_orca
O	-1.142627	-1.275507	-1.013737
H	-1.270500	-0.337960	-0.753358
H	-1.974031	-1.581154	-1.384816
H	1.802570	0.350487	0.572057
H	0.707644	1.147530	-2.764548
H	-0.705828	-3.904379	3.794520
O	-2.782967	3.003088	0.593605
H	-3.270113	3.548150	-0.028716
O	1.023281	0.387196	1.225978
H	0.267294	0.871441	0.746009
H	-2.721364	3.510945	1.405672
H	0.698459	-0.611499	1.397357
O	0.429412	2.010252	-2.422794
H	1.231549	2.531497	-2.339113
O	2.768914	0.253696	-0.624557
H	2.346279	-0.240994	-1.354991
O	-0.876385	-2.977076	3.614026
H	-0.839340	-2.529931	4.462691
O	-0.856895	1.322485	-0.227520
H	-0.427413	1.706358	-1.036799
H	-1.552898	1.946814	0.081079
O	1.120067	-0.795992	-2.542922
H	0.310670	-1.123674	-2.100575
H	1.310912	-1.392745	-3.270418
O	0.260926	-1.936115	1.419906
H	-0.362661	-2.050932	0.686870
H	-0.145501	-2.302021	2.238947
H	3.643371	-0.116214	-0.482340

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	H2	0.981399
O1	H3	0.960392
H4	O9	1.017964
H5	O13	0.968761
H6	O17	0.959978
O7	H11	0.959774
O7	H8	0.960045
O9	H10	1.018027
O9	H12	1.064083
O13	H14	0.960272
O15	H16	0.978199
O15	H28	0.960070
O17	H18	0.959970
O19	H21	0.984602
O19	H20	0.993351
O22	H24	0.960097
O22	H23	0.978862
O25	H27	0.984834
O25	H26	0.969219

Total SCF energy

	Value	Units
Total Energy	-686.92877104	Eh
Nuclear Repulsion	594.07201754	Eh
Electronic Energy	-1281.00078858	Eh
One Electron Energy	-2118.24718037	Eh
Two Electron Energy	837.24639179	Eh
Potential Energy	-1369.65747134	Eh
Kinetic Energy	682.72870030	Eh
Virial Ratio	2.00615189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68833	0.19388	-0.49445
y	-0.46444	0.05509	-0.40935
z	-0.14632	0.61964	0.47331
μ [Debye]			2.02719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92877104	Eh
Dispersion correction	-0.00989378	Eh
Final Single Point Energy	-686.86367412	Eh
Nuclear Repulsion	594.07201754	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF100_orca
O	-1.142554	-1.274834	-1.016708
H	-1.271685	-0.339716	-0.748142
H	-1.974761	-1.579979	-1.386424
H	1.801376	0.355338	0.571552
H	0.707099	1.148073	-2.764304
H	-0.702756	-3.904806	3.796162
O	-2.781575	3.003725	0.592442
H	-3.272229	3.545488	-0.030417
O	1.022578	0.386776	1.226427
H	0.263368	0.867509	0.747985
H	-2.717960	3.514952	1.402435
H	0.704242	-0.614039	1.396158
O	0.428499	2.010776	-2.422810
H	1.230383	2.532410	-2.338708
O	2.768171	0.252819	-0.624058
H	2.344785	-0.242238	-1.353882
O	-0.875056	-2.978268	3.613704
H	-0.840400	-2.529515	4.461708
O	-0.857157	1.322060	-0.228535
H	-0.423771	1.708067	-1.034757
H	-1.552794	1.947130	0.079961
O	1.118608	-0.793698	-2.543669
H	0.312363	-1.124806	-2.098115
H	1.310490	-1.390986	-3.270419
O	0.260909	-1.937105	1.419508
H	-0.362930	-2.051063	0.686572
H	-0.146274	-2.301639	2.238734
H	3.641853	-0.118697	-0.480880

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	H2	0.981452
O1	H3	0.960402
H4	O9	1.018026
H5	O13	0.968758
H6	O17	0.959922
O7	H11	0.959942
O7	H8	0.960313
O9	H10	1.018043
O9	H12	1.063850
O13	H14	0.960309
O15	H16	0.978254
O15	H28	0.960127
O17	H18	0.960047
O19	H21	0.984781
O19	H20	0.993388
O22	H24	0.960071
O22	H23	0.978868
O25	H27	0.984791
O25	H26	0.969204

Total SCF energy

	Value	Units
Total Energy	-686.92880318	Eh
Nuclear Repulsion	594.10508013	Eh
Electronic Energy	-1281.03388331	Eh
One Electron Energy	-2118.31189782	Eh
Two Electron Energy	837.27801451	Eh
Potential Energy	-1369.65608225	Eh
Kinetic Energy	682.72727907	Eh
Virial Ratio	2.00615403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68498	0.19280	-0.49217
y	-0.46503	0.05540	-0.40963
z	-0.13169	0.61707	0.48539
μ [Debye]			2.04237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92880318	Eh
Dispersion correction	-0.00989552	Eh
Final Single Point Energy	-686.86368987	Eh
Nuclear Repulsion	594.10508013	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF100_orca
O	-1.142638	-1.274463	-1.016186
H	-1.271697	-0.338405	-0.751089
H	-1.973956	-1.579874	-1.387562
H	1.800368	0.357957	0.571773
H	0.707097	1.148723	-2.763658
H	-0.698113	-3.905154	3.798120
O	-2.780606	3.004547	0.590694
H	-3.273460	3.542050	-0.033174
O	1.021897	0.386383	1.227395
H	0.260687	0.865265	0.750050
H	-2.713381	3.521092	1.396723
H	0.707635	-0.615710	1.395987
O	0.427621	2.010858	-2.421436
H	1.228840	2.533309	-2.337314
O	2.767525	0.251520	-0.622758
H	2.343608	-0.242461	-1.353005
O	-0.873373	-2.979306	3.613825
H	-0.841665	-2.529085	4.460915
O	-0.857361	1.321719	-0.228018
H	-0.423001	1.708222	-1.033526
H	-1.552877	1.947178	0.079918
O	1.117292	-0.792262	-2.542198
H	0.309681	-1.122786	-2.098429
H	1.308893	-1.388138	-3.270254
O	0.261285	-1.938502	1.418911
H	-0.363023	-2.053036	0.686613
H	-0.144716	-2.304095	2.238357
H	3.640255	-0.121827	-0.479143

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	H2	0.981396
O1	H3	0.960357
H4	O9	1.018168
H5	O13	0.968762
H6	O17	0.960143
O7	H11	0.959698
O7	H8	0.959701
O9	H10	1.018149
O9	H12	1.063661
O13	H14	0.960200
O15	H28	0.960037
O15	H16	0.978255
O17	H18	0.959826
O19	H21	0.984767
O19	H20	0.993427
O22	H24	0.960127
O22	H23	0.978985
O25	H27	0.984879
O25	H26	0.969092

Total SCF energy

	Value	Units
Total Energy	-686.92882783	Eh
Nuclear Repulsion	594.19035162	Eh
Electronic Energy	-1281.11917945	Eh
One Electron Energy	-2118.48230503	Eh
Two Electron Energy	837.36312558	Eh
Potential Energy	-1369.65818052	Eh
Kinetic Energy	682.72935268	Eh
Virial Ratio	2.00615101

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68297	0.19204	-0.49094
y	-0.46052	0.05623	-0.40429
z	-0.14179	0.61810	0.47631
μ [Debye]			2.01964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92882783	Eh
Dispersion correction	-0.00989792	Eh
Final Single Point Energy	-686.86369223	Eh
Nuclear Repulsion	594.19035162	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF100_orca
O	-1.142638	-1.274463	-1.016186
H	-1.271697	-0.338405	-0.751089
H	-1.973956	-1.579874	-1.387562
H	1.800368	0.357957	0.571773
H	0.707097	1.148723	-2.763658
H	-0.698113	-3.905154	3.798120
O	-2.780606	3.004547	0.590694
H	-3.273460	3.542050	-0.033174
O	1.021897	0.386383	1.227395
H	0.260687	0.865265	0.750050
H	-2.713381	3.521092	1.396723
H	0.707635	-0.615710	1.395987
O	0.427621	2.010858	-2.421436
H	1.228840	2.533309	-2.337314
O	2.767525	0.251520	-0.622758
H	2.343608	-0.242461	-1.353005
O	-0.873373	-2.979306	3.613825
H	-0.841665	-2.529085	4.460915
O	-0.857361	1.321719	-0.228018
H	-0.423001	1.708222	-1.033526
H	-1.552877	1.947178	0.079918
O	1.117292	-0.792262	-2.542198
H	0.309681	-1.122786	-2.098429
H	1.308893	-1.388138	-3.270254
O	0.261285	-1.938502	1.418911
H	-0.363023	-2.053036	0.686613
H	-0.144716	-2.304095	2.238357
H	3.640255	-0.121827	-0.479143

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	H2	0.981396
O1	H3	0.960357
H4	O9	1.018168
H5	O13	0.968762
H6	O17	0.960143
O7	H11	0.959698
O7	H8	0.959701
O9	H10	1.018149
O9	H12	1.063661
O13	H14	0.960200
O15	H28	0.960037
O15	H16	0.978255
O17	H18	0.959826
O19	H21	0.984767
O19	H20	0.993427
O22	H24	0.960127
O22	H23	0.978985
O25	H27	0.984879
O25	H26	0.969092

Total SCF energy

	Value	Units
Total Energy	-686.92883521	Eh
Nuclear Repulsion	594.19035162	Eh
Electronic Energy	-1281.11918682	Eh
One Electron Energy	-2118.48269838	Eh
Two Electron Energy	837.36351156	Eh
Potential Energy	-1369.65864707	Eh
Kinetic Energy	682.72981186	Eh
Virial Ratio	2.00615034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68297	0.19201	-0.49097
y	-0.46052	0.05621	-0.40431
z	-0.14179	0.61817	0.47638
μ [Debye]			2.01981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92883521	Eh
Dispersion correction	-0.00989792	Eh
Final Single Point Energy	-686.86369961	Eh
Nuclear Repulsion	594.19035162	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results