/9H2O/9Agua-solo/basicity/gas CONF119

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF119_orca
O	-2.481974	-0.425476	0.846950
H	-2.781384	0.104059	0.058528
H	-3.266351	-0.786395	1.267582
H	0.540731	1.307071	1.452779
H	0.181894	-2.157406	-0.154404
H	1.590203	-3.286339	1.719960
O	-2.958503	0.932636	-1.339887
H	-3.770794	0.888507	-1.848349
O	1.386378	1.564688	0.926858
H	2.092680	0.838650	1.014243
H	-2.232857	0.662743	-1.931501
H	1.189560	1.755232	-0.073788
O	-0.590316	-1.891824	-0.667852
H	-1.268005	-1.600778	-0.035994
O	-0.629866	0.879232	2.248246
H	-1.371488	0.422972	1.783546
O	1.839060	-2.814032	0.919894
H	2.299629	-3.455947	0.370647
O	3.092423	-0.306535	1.074999
H	3.836108	-0.253382	1.679148
H	2.740589	-1.212742	1.101617
O	-0.593997	-0.006508	-2.464221
H	-0.454611	-0.345417	-3.352415
H	-0.514289	-0.780048	-1.837427
O	0.949612	1.950870	-1.490687
H	0.641388	2.812901	-1.779972
H	0.402599	1.262895	-1.937228
H	-1.010228	1.544530	2.826483

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	0.995823
O1	H3	0.960438
H4	O9	1.028629
H5	O13	0.964609
H6	O17	0.961826
O7	H11	0.974377
O7	H8	0.959321
O9	H10	1.016676
O9	H12	1.037467
O13	H14	0.971192
O15	H16	0.986976
O15	H28	0.960028
O17	H18	0.962211
O19	H21	0.972475
O19	H20	0.959629
O22	H24	0.998793
O22	H23	0.960821
O25	H26	0.960097
O25	H27	0.985866

Total SCF energy

	Value	Units
Total Energy	-686.92984049	Eh
Nuclear Repulsion	602.47866943	Eh
Electronic Energy	-1289.40850992	Eh
One Electron Energy	-2134.80810621	Eh
Two Electron Energy	845.39959629	Eh
Potential Energy	-1369.67508089	Eh
Kinetic Energy	682.74524040	Eh
Virial Ratio	2.00612908

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97751	0.81716	-0.16035
y	-1.68091	0.46016	-1.22074
z	0.17274	0.36802	0.54076
μ [Debye]			3.41807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92984049	Eh
Dispersion correction	-0.0096852	Eh
Final Single Point Energy	-686.8659197	Eh
Nuclear Repulsion	602.47866943	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF119_orca
O	-2.482109	-0.424879	0.848046
H	-2.781439	0.100704	0.057245
H	-3.266306	-0.787534	1.267644
H	0.541639	1.308390	1.454405
H	0.182085	-2.157533	-0.154703
H	1.591472	-3.288370	1.718232
O	-2.958896	0.933771	-1.339509
H	-3.771290	0.887913	-1.847495
O	1.386894	1.564200	0.926914
H	2.092680	0.838033	1.014071
H	-2.234211	0.662105	-1.931097
H	1.187987	1.754094	-0.073397
O	-0.589888	-1.890405	-0.667731
H	-1.267445	-1.599330	-0.035868
O	-0.629976	0.880065	2.248489
H	-1.372183	0.427630	1.781468
O	1.840643	-2.814863	0.919150
H	2.302276	-3.455410	0.369529
O	3.092257	-0.307625	1.074778
H	3.833928	-0.254628	1.681279
H	2.737924	-1.212664	1.104119
O	-0.596553	-0.005401	-2.465091
H	-0.456070	-0.344712	-3.352958
H	-0.509835	-0.776372	-1.836548
O	0.948808	1.949380	-1.490578
H	0.641810	2.811016	-1.781585
H	0.403424	1.260395	-1.937371
H	-1.009432	1.546180	2.826290

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	0.995591
O1	H3	0.960493
H4	O9	1.028660
H5	O13	0.964623
H6	O17	0.961679
O7	H11	0.974139
O7	H8	0.959238
O9	H10	1.016390
O9	H12	1.037423
O13	H14	0.971112
O15	H16	0.986751
O15	H28	0.959974
O17	H18	0.962023
O19	H21	0.972373
O19	H20	0.959546
O22	H24	0.998490
O22	H23	0.960820
O25	H26	0.959869
O25	H27	0.985783

Total SCF energy

	Value	Units
Total Energy	-686.92984067	Eh
Nuclear Repulsion	602.48808159	Eh
Electronic Energy	-1289.41792225	Eh
One Electron Energy	-2134.82091016	Eh
Two Electron Energy	845.40298790	Eh
Potential Energy	-1369.67972397	Eh
Kinetic Energy	682.74988330	Eh
Virial Ratio	2.00612224

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97329	0.81626	-0.15704
y	-1.68398	0.46024	-1.22375
z	0.17229	0.36726	0.53954
μ [Debye]			3.42278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92984067	Eh
Dispersion correction	-0.00968664	Eh
Final Single Point Energy	-686.86591808	Eh
Nuclear Repulsion	602.48808159	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF119_orca
O	-2.481902	-0.424670	0.847962
H	-2.781119	0.103500	0.059055
H	-3.266241	-0.787794	1.266932
H	0.541072	1.307660	1.453267
H	0.183811	-2.156499	-0.154206
H	1.592610	-3.290953	1.716975
O	-2.959394	0.933572	-1.339810
H	-3.771648	0.886064	-1.847849
O	1.387020	1.563701	0.927041
H	2.092690	0.837595	1.014388
H	-2.234528	0.662192	-1.931277
H	1.188910	1.754401	-0.073227
O	-0.588376	-1.888885	-0.666581
H	-1.265706	-1.597991	-0.034457
O	-0.630367	0.881559	2.248791
H	-1.372324	0.427085	1.783484
O	1.841579	-2.815674	0.918939
H	2.305041	-3.454289	0.368663
O	3.091986	-0.308499	1.075479
H	3.832026	-0.255980	1.684003
H	2.737039	-1.213315	1.104482
O	-0.596722	-0.005254	-2.465967
H	-0.457298	-0.342799	-3.354657
H	-0.512952	-0.777730	-1.839313
O	0.948102	1.948302	-1.490335
H	0.643329	2.810242	-1.782534
H	0.401731	1.259865	-1.936672
H	-1.010162	1.548740	2.825136

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	0.995424
O1	H3	0.960512
H4	O9	1.028639
H5	O13	0.964582
H6	O17	0.961633
O7	H11	0.974121
O7	H8	0.959227
O9	H10	1.016282
O9	H12	1.037377
O13	H14	0.971070
O15	H16	0.986690
O15	H28	0.959973
O17	H18	0.961993
O19	H21	0.972379
O19	H20	0.959541
O22	H24	0.998214
O22	H23	0.960805
O25	H26	0.959795
O25	H27	0.985740

Total SCF energy

	Value	Units
Total Energy	-686.92984813	Eh
Nuclear Repulsion	602.49254336	Eh
Electronic Energy	-1289.42239149	Eh
One Electron Energy	-2134.83034439	Eh
Two Electron Energy	845.40795290	Eh
Potential Energy	-1369.68014319	Eh
Kinetic Energy	682.75029506	Eh
Virial Ratio	2.00612164

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97520	0.81662	-0.15858
y	-1.68375	0.45992	-1.22383
z	0.16957	0.36745	0.53702
μ [Debye]			3.42088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92984813	Eh
Dispersion correction	-0.00968672	Eh
Final Single Point Energy	-686.8659227	Eh
Nuclear Repulsion	602.49254336	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF119_orca
O	-2.481902	-0.424670	0.847962
H	-2.781119	0.103500	0.059055
H	-3.266241	-0.787794	1.266932
H	0.541072	1.307660	1.453267
H	0.183811	-2.156499	-0.154206
H	1.592610	-3.290953	1.716975
O	-2.959394	0.933572	-1.339810
H	-3.771648	0.886064	-1.847849
O	1.387020	1.563701	0.927041
H	2.092690	0.837595	1.014388
H	-2.234528	0.662192	-1.931277
H	1.188910	1.754401	-0.073227
O	-0.588376	-1.888885	-0.666581
H	-1.265706	-1.597991	-0.034457
O	-0.630367	0.881559	2.248791
H	-1.372324	0.427085	1.783484
O	1.841579	-2.815674	0.918939
H	2.305041	-3.454289	0.368663
O	3.091986	-0.308499	1.075479
H	3.832026	-0.255980	1.684003
H	2.737039	-1.213315	1.104482
O	-0.596722	-0.005254	-2.465967
H	-0.457298	-0.342799	-3.354657
H	-0.512952	-0.777730	-1.839313
O	0.948102	1.948302	-1.490335
H	0.643329	2.810242	-1.782534
H	0.401731	1.259865	-1.936672
H	-1.010162	1.548740	2.825136

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	0.995424
O1	H3	0.960512
H4	O9	1.028639
H5	O13	0.964582
H6	O17	0.961633
O7	H11	0.974121
O7	H8	0.959227
O9	H10	1.016282
O9	H12	1.037377
O13	H14	0.971070
O15	H16	0.986690
O15	H28	0.959973
O17	H18	0.961993
O19	H21	0.972379
O19	H20	0.959541
O22	H24	0.998214
O22	H23	0.960805
O25	H26	0.959795
O25	H27	0.985740

Total SCF energy

	Value	Units
Total Energy	-686.92985315	Eh
Nuclear Repulsion	602.49254336	Eh
Electronic Energy	-1289.42239651	Eh
One Electron Energy	-2134.83059030	Eh
Two Electron Energy	845.40819379	Eh
Potential Energy	-1369.68045408	Eh
Kinetic Energy	682.75060093	Eh
Virial Ratio	2.00612120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97520	0.81664	-0.15857
y	-1.68375	0.45992	-1.22384
z	0.16957	0.36746	0.53704
μ [Debye]			3.42089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92985315	Eh
Dispersion correction	-0.00968672	Eh
Final Single Point Energy	-686.86592772	Eh
Nuclear Repulsion	602.49254336	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF119_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497485
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

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