/9H2O/9Agua-solo/basicity/water CONF8

Title:	/9H2O/9Agua-solo/basicity/water CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497456
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/water CONF8_orca
O	-2.358396	1.157091	0.530635
H	-2.553781	0.257526	0.193191
H	-3.185554	1.490850	0.892317
H	2.607817	0.859147	0.886090
H	-0.163240	2.336721	-1.358343
H	-0.416092	-3.021333	1.514573
O	-2.416733	-1.378081	-0.512232
H	-3.182816	-1.882913	-0.804251
O	1.712689	0.866616	0.402374
H	0.950865	0.773424	1.103840
H	-1.905209	-1.161900	-1.320077
H	1.645747	0.010238	-0.187237
O	-1.021528	2.086041	-1.714927
H	-1.561482	1.884227	-0.925327
O	3.956460	0.782861	1.637511
H	4.124564	1.549308	2.196231
O	-0.315693	-2.166126	1.085109
H	-1.131019	-2.032044	0.560242
O	-0.165792	0.467463	2.033494
H	-0.226747	-0.501876	1.918540
H	-0.978531	0.805012	1.598464
O	-0.687829	-0.478364	-2.452422
H	-0.777191	0.488688	-2.271863
H	-0.763460	-0.584407	-3.406209
O	1.422617	-1.250014	-0.925488
H	0.930973	-1.760272	-0.251595
H	0.734635	-1.014036	-1.588252
H	4.707861	0.757581	1.031186

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	0.980439
O1	H3	0.962496
H4	O9	1.017493
H5	O13	0.962627
H6	O17	0.962236
O7	H8	0.962815
O7	H11	0.980308
O9	H10	1.039767
O9	H12	1.041876
O13	H14	0.977623
O15	H28	0.965853
O15	H16	0.963259
O17	H18	0.978887
O19	H20	0.978033
O19	H21	0.981700
O22	H24	0.962640
O22	H23	0.987814
O25	H26	0.977859
O25	H27	0.984003

Solvation input


CPCM Dielectric	-0.13201223Eh
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	-687.04765434	Eh
Nuclear Repulsion	622.55311011	Eh
Electronic Energy	-1309.60076446	Eh
One Electron Energy	-2173.51477368	Eh
Two Electron Energy	863.91400922	Eh
Potential Energy	-1369.64018684	Eh
Kinetic Energy	682.59253249	Eh
Virial Ratio	2.00652677

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16491	0.81406	-0.35085
y	-0.76994	0.22560	-0.54433
z	-0.32752	0.32835	0.00084
μ [Debye]			1.64608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04765434	Eh
Dispersion correction	-0.01099858	Eh
Final Single Point Energy	-686.97591908	Eh
CPCM Dielectric	-0.13201223	Eh
Nuclear Repulsion	622.55311011	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF8_orca
O	-2.359032	1.157532	0.527886
H	-2.551858	0.255508	0.195169
H	-3.186147	1.490365	0.890904
H	2.609911	0.853360	0.891313
H	-0.154108	2.332701	-1.356884
H	-0.413802	-3.021798	1.515756
O	-2.412569	-1.378350	-0.514170
H	-3.179691	-1.881121	-0.806251
O	1.715489	0.865456	0.407500
H	0.955361	0.770478	1.110468
H	-1.901983	-1.160800	-1.322417
H	1.647956	0.009176	-0.182213
O	-1.014604	2.087454	-1.711904
H	-1.552730	1.886356	-0.920770
O	3.960705	0.773383	1.644994
H	4.112053	1.558142	2.184518
O	-0.315301	-2.166386	1.086129
H	-1.130901	-2.033590	0.561516
O	-0.165890	0.467364	2.033737
H	-0.228408	-0.501809	1.919375
H	-0.976720	0.805753	1.595000
O	-0.690586	-0.479313	-2.455526
H	-0.792860	0.488082	-2.278026
H	-0.765525	-0.589481	-3.408776
O	1.419176	-1.246076	-0.924417
H	0.927194	-1.758620	-0.252779
H	0.731233	-1.006720	-1.586240
H	4.696782	0.764388	1.021682

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	0.980576
O1	H3	0.962642
H4	O9	1.016962
H5	O13	0.962621
H6	O17	0.962295
O7	H8	0.962583
O7	H11	0.980454
O9	H10	1.039702
O9	H12	1.041891
O13	H14	0.977708
O15	H28	0.964577
O15	H16	0.964282
O17	H18	0.978804
O19	H20	0.977897
O19	H21	0.982060
O22	H24	0.962517
O22	H23	0.988847
O25	H26	0.977673
O25	H27	0.984158

Solvation input


CPCM Dielectric	-0.13237985Eh
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	-687.04787943	Eh
Nuclear Repulsion	622.60390947	Eh
Electronic Energy	-1309.65178890	Eh
One Electron Energy	-2173.59217944	Eh
Two Electron Energy	863.94039054	Eh
Potential Energy	-1369.64218101	Eh
Kinetic Energy	682.59430158	Eh
Virial Ratio	2.00652449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19474	0.81323	-0.38151
y	-0.75340	0.22390	-0.52950
z	-0.35370	0.32564	-0.02807
μ [Debye]			1.66038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04787943	Eh
Dispersion correction	-0.01100378	Eh
Final Single Point Energy	-686.97610291	Eh
CPCM Dielectric	-0.13237985	Eh
Nuclear Repulsion	622.60390947	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF8_orca
O	-2.356976	1.157111	0.525855
H	-2.548339	0.255599	0.190661
H	-3.184498	1.488949	0.889125
H	2.609592	0.841475	0.901245
H	-0.143662	2.325058	-1.356483
H	-0.410162	-3.023051	1.517723
O	-2.406848	-1.379139	-0.515470
H	-3.175635	-1.878923	-0.807719
O	1.718141	0.865152	0.413497
H	0.955214	0.771318	1.113880
H	-1.896748	-1.160959	-1.324317
H	1.646433	0.011311	-0.180059
O	-1.007657	2.088459	-1.709384
H	-1.543445	1.887393	-0.916511
O	3.965792	0.760762	1.654977
H	4.094603	1.569329	2.168063
O	-0.314341	-2.167081	1.088554
H	-1.129518	-2.036361	0.562822
O	-0.164469	0.466583	2.035928
H	-0.228145	-0.502468	1.921698
H	-0.974792	0.805085	1.595844
O	-0.699510	-0.479653	-2.458905
H	-0.789743	0.489616	-2.282807
H	-0.773149	-0.591333	-3.412071
O	1.412652	-1.239696	-0.923566
H	0.923116	-1.754381	-0.251921
H	0.722870	-1.001244	-1.584105
H	4.682379	0.772528	1.009020

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	0.980662
O1	H3	0.962743
H4	O9	1.016437
H5	O13	0.962811
H6	O17	0.962316
O7	H8	0.962407
O7	H11	0.980835
O9	H10	1.039903
O9	H12	1.042351
O13	H14	0.977826
O15	H28	0.964829
O15	H16	0.966245
O17	H18	0.978772
O19	H20	0.977836
O19	H21	0.982284
O22	H24	0.962507
O22	H23	0.989260
O25	H26	0.977575
O25	H27	0.984363

Solvation input


CPCM Dielectric	-0.13297892Eh
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	-687.04803371	Eh
Nuclear Repulsion	622.73306235	Eh
Electronic Energy	-1309.78109606	Eh
One Electron Energy	-2173.80872481	Eh
Two Electron Energy	864.02762876	Eh
Potential Energy	-1369.64065628	Eh
Kinetic Energy	682.59262257	Eh
Virial Ratio	2.00652719

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21891	0.81045	-0.40846
y	-0.73135	0.21971	-0.51164
z	-0.39812	0.32118	-0.07694
μ [Debye]			1.67554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04803371	Eh
Dispersion correction	-0.01101589	Eh
Final Single Point Energy	-686.97617301	Eh
CPCM Dielectric	-0.13297892	Eh
Nuclear Repulsion	622.73306235	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF8_orca
O	-2.354247	1.156675	0.524100
H	-2.545014	0.254771	0.189538
H	-3.181953	1.488441	0.886869
H	2.608551	0.838400	0.901453
H	-0.137061	2.319883	-1.354167
H	-0.407989	-3.023782	1.518487
O	-2.403684	-1.379834	-0.516086
H	-3.173352	-1.878163	-0.808682
O	1.716240	0.865933	0.416015
H	0.955328	0.769968	1.118712
H	-1.894269	-1.159698	-1.325296
H	1.641849	0.013828	-0.180521
O	-1.001851	2.088832	-1.708796
H	-1.539566	1.886908	-0.917380
O	3.966143	0.759804	1.656105
H	4.090070	1.570244	2.164576
O	-0.313390	-2.167294	1.090141
H	-1.128497	-2.037058	0.564077
O	-0.165177	0.466338	2.038578
H	-0.227904	-0.502734	1.923520
H	-0.974861	0.804446	1.597337
O	-0.702578	-0.479252	-2.460575
H	-0.794134	0.489824	-2.285378
H	-0.777135	-0.592638	-3.413533
O	1.409278	-1.236091	-0.923438
H	0.920666	-1.751334	-0.251409
H	0.719454	-0.999769	-1.584510
H	4.678246	0.774794	1.005834

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	0.980691
O1	H3	0.962688
H4	O9	1.016183
H5	O13	0.962813
H6	O17	0.962289
O7	H8	0.962462
O7	H11	0.981216
O9	H10	1.040182
O9	H12	1.042819
O13	H14	0.977880
O15	H28	0.964452
O15	H16	0.964735
O17	H18	0.978828
O19	H20	0.977892
O19	H21	0.982140
O22	H24	0.962572
O22	H23	0.989032
O25	H26	0.977671
O25	H27	0.984236

Solvation input


CPCM Dielectric	-0.13310321Eh
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	-687.04808405	Eh
Nuclear Repulsion	622.89058609	Eh
Electronic Energy	-1309.93867014	Eh
One Electron Energy	-2174.10242182	Eh
Two Electron Energy	864.16375168	Eh
Potential Energy	-1369.64276579	Eh
Kinetic Energy	682.59468174	Eh
Virial Ratio	2.00652423

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22907	0.80795	-0.42112
y	-0.73807	0.21783	-0.52024
z	-0.40985	0.31915	-0.09070
μ [Debye]			1.71682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04808405	Eh
Dispersion correction	-0.01102374	Eh
Final Single Point Energy	-686.97618257	Eh
CPCM Dielectric	-0.13310321	Eh
Nuclear Repulsion	622.89058609	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF8_orca
O	-2.354247	1.156675	0.524100
H	-2.545014	0.254771	0.189538
H	-3.181953	1.488441	0.886869
H	2.608551	0.838400	0.901453
H	-0.137061	2.319883	-1.354167
H	-0.407989	-3.023782	1.518487
O	-2.403684	-1.379834	-0.516086
H	-3.173352	-1.878163	-0.808682
O	1.716240	0.865933	0.416015
H	0.955328	0.769968	1.118712
H	-1.894269	-1.159698	-1.325296
H	1.641849	0.013828	-0.180521
O	-1.001851	2.088832	-1.708796
H	-1.539566	1.886908	-0.917380
O	3.966143	0.759804	1.656105
H	4.090070	1.570244	2.164576
O	-0.313390	-2.167294	1.090141
H	-1.128497	-2.037058	0.564077
O	-0.165177	0.466338	2.038578
H	-0.227904	-0.502734	1.923520
H	-0.974861	0.804446	1.597337
O	-0.702578	-0.479252	-2.460575
H	-0.794134	0.489824	-2.285378
H	-0.777135	-0.592638	-3.413533
O	1.409278	-1.236091	-0.923438
H	0.920666	-1.751334	-0.251409
H	0.719454	-0.999769	-1.584510
H	4.678246	0.774794	1.005834

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	0.980691
O1	H3	0.962688
H4	O9	1.016183
H5	O13	0.962813
H6	O17	0.962289
O7	H8	0.962462
O7	H11	0.981216
O9	H10	1.040182
O9	H12	1.042819
O13	H14	0.977880
O15	H28	0.964452
O15	H16	0.964735
O17	H18	0.978828
O19	H20	0.977892
O19	H21	0.982140
O22	H24	0.962572
O22	H23	0.989032
O25	H26	0.977671
O25	H27	0.984236

Solvation input


CPCM Dielectric	-0.13307373Eh
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	-687.04808251	Eh
Nuclear Repulsion	622.89058609	Eh
Electronic Energy	-1309.93866859	Eh
One Electron Energy	-2174.10275601	Eh
Two Electron Energy	864.16408742	Eh
Potential Energy	-1369.64245008	Eh
Kinetic Energy	682.59436757	Eh
Virial Ratio	2.00652469

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22907	0.80801	-0.42106
y	-0.73807	0.21747	-0.52060
z	-0.40985	0.31907	-0.09077
μ [Debye]			1.71746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04808251	Eh
Dispersion correction	-0.01102374	Eh
Final Single Point Energy	-686.97618102	Eh
CPCM Dielectric	-0.13307373	Eh
Nuclear Repulsion	622.89058609	Eh

Report data

This HTML file

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

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