/9H2O/9Agua-solo/basicity/gas CONF49

Title:	/9H2O/9Agua-solo/basicity/gas CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497602
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 CONF49_orca
O	-2.207957	-0.664438	-0.360063
H	-2.212053	-0.608228	-1.323377
H	-2.324476	0.243496	-0.048248
H	2.268425	0.487081	-0.070247
H	0.032744	0.796127	3.297700
H	1.315979	-4.350927	1.251201
O	-1.445777	2.032007	0.501501
H	-1.898001	2.843661	0.743291
O	1.697835	-0.004733	-0.749639
H	1.100184	-0.637076	-0.208578
H	-0.903484	1.764027	1.270138
H	1.061725	0.699507	-1.217510
O	0.240427	0.874658	2.362718
H	0.167426	-0.025521	1.976043
O	2.827793	1.190643	1.203680
H	2.090067	1.305552	1.823800
O	0.465242	-3.907200	1.206739
H	-0.172381	-4.493758	1.617356
O	0.088834	-1.295902	0.731393
H	-0.811459	-1.188384	0.316938
H	0.227601	-2.250205	0.932054
O	-1.729050	0.114907	-3.259179
H	-1.352204	-0.525116	-3.870065
H	-2.436225	0.549528	-3.744041
O	0.123688	1.636957	-1.721240
H	-0.451354	1.940583	-0.988221
H	-0.464261	1.233878	-2.382482
H	3.322064	2.012425	1.171482

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	0.967031
O1	H2	0.964961
H4	O9	1.014410
H5	O13	0.960984
H6	O17	0.960533
O7	H8	0.960079
O7	H11	0.978109
O9	H10	1.024593
O9	H12	1.058061
O13	H14	0.982430
O15	H16	0.970563
O15	H28	0.959514
O17	H18	0.958759
O19	H21	0.984995
O19	H20	0.996926
O22	H24	0.961292
O22	H23	0.961678
O25	H27	0.972316
O25	H26	0.979887

Total SCF energy

	Value	Units
Total Energy	-686.93153472	Eh
Nuclear Repulsion	610.85371686	Eh
Electronic Energy	-1297.78525157	Eh
One Electron Energy	-2151.30278267	Eh
Two Electron Energy	853.51753109	Eh
Potential Energy	-1369.63791446	Eh
Kinetic Energy	682.70637974	Eh
Virial Ratio	2.00618883

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29752	0.63730	-0.66022
y	-0.12787	-0.11463	-0.24250
z	0.59953	-0.38003	0.21951
μ [Debye]			1.87282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93153472	Eh
Dispersion correction	-0.01044751	Eh
Final Single Point Energy	-686.86443105	Eh
Nuclear Repulsion	610.85371686	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF49_orca
O	-2.209949	-0.665664	-0.359124
H	-2.214146	-0.609903	-1.322561
H	-2.326562	0.242401	-0.048037
H	2.269276	0.485298	-0.067348
H	0.032212	0.795749	3.298468
H	1.315934	-4.350070	1.250497
O	-1.447067	2.031372	0.501662
H	-1.897621	2.844684	0.741559
O	1.697487	-0.003586	-0.748075
H	1.098560	-0.636231	-0.209252
H	-0.899206	1.768185	1.268086
H	1.063716	0.702600	-1.214928
O	0.238116	0.874778	2.363337
H	0.174794	-0.026940	1.978109
O	2.827762	1.190504	1.204314
H	2.090434	1.305388	1.824849
O	0.465806	-3.907437	1.206973
H	-0.171111	-4.494115	1.619732
O	0.087452	-1.297125	0.731040
H	-0.811266	-1.190952	0.312696
H	0.227123	-2.251155	0.932323
O	-1.730171	0.115869	-3.260219
H	-1.353157	-0.523871	-3.871036
H	-2.436488	0.551429	-3.745798
O	0.123637	1.636453	-1.721909
H	-0.451978	1.940615	-0.989482
H	-0.463742	1.232426	-2.383152
H	3.321505	2.012832	1.170427

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	0.966931
O1	H2	0.965058
H4	O9	1.014564
H5	O13	0.960787
H6	O17	0.959446
O7	H8	0.960222
O7	H11	0.978174
O9	H10	1.024345
O9	H12	1.057505
O13	H14	0.982601
O15	H16	0.970523
O15	H28	0.959768
O17	H18	0.959283
O19	H21	0.984985
O19	H20	0.996985
O22	H24	0.961448
O22	H23	0.961511
O25	H27	0.972365
O25	H26	0.979947

Total SCF energy

	Value	Units
Total Energy	-686.93147334	Eh
Nuclear Repulsion	610.75216426	Eh
Electronic Energy	-1297.68363760	Eh
One Electron Energy	-2151.10347707	Eh
Two Electron Energy	853.41983946	Eh
Potential Energy	-1369.63765700	Eh
Kinetic Energy	682.70618366	Eh
Virial Ratio	2.00618903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27703	0.63610	-0.64093
y	-0.12342	-0.11431	-0.23773
z	0.59416	-0.37690	0.21726
μ [Debye]			1.82321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93147334	Eh
Dispersion correction	-0.01044308	Eh
Final Single Point Energy	-686.86442415	Eh
Nuclear Repulsion	610.75216426	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF49_orca
O	-2.210979	-0.667658	-0.359129
H	-2.215779	-0.610904	-1.322508
H	-2.327994	0.240019	-0.047170
H	2.268083	0.487899	-0.065545
H	0.032391	0.797603	3.298368
H	1.316617	-4.349922	1.249782
O	-1.444601	2.033278	0.500946
H	-1.896004	2.845953	0.741655
O	1.697680	-0.002268	-0.746840
H	1.099352	-0.636117	-0.209385
H	-0.901630	1.765710	1.269372
H	1.063511	0.701503	-1.215499
O	0.241212	0.874210	2.363790
H	0.168341	-0.026647	1.978476
O	2.828558	1.190221	1.204969
H	2.092229	1.305895	1.826413
O	0.466757	-3.908128	1.207604
H	-0.169152	-4.494510	1.623082
O	0.087658	-1.299139	0.729875
H	-0.812565	-1.192053	0.314761
H	0.226948	-2.253025	0.931869
O	-1.730756	0.117494	-3.261796
H	-1.354478	-0.522390	-3.872738
H	-2.436717	0.553849	-3.747391
O	0.124430	1.636252	-1.723450
H	-0.451017	1.941296	-0.991289
H	-0.463434	1.232636	-2.384580
H	3.322685	2.012448	1.169522

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	0.966896
O1	H2	0.965061
H4	O9	1.014784
H5	O13	0.960683
H6	O17	0.958761
O7	H8	0.960284
O7	H11	0.978207
O9	H10	1.024021
O9	H12	1.056932
O13	H14	0.982507
O15	H16	0.970440
O15	H28	0.959935
O17	H18	0.959607
O19	H21	0.984937
O19	H20	0.997090
O22	H24	0.961556
O22	H23	0.961398
O25	H27	0.972411
O25	H26	0.979924

Total SCF energy

	Value	Units
Total Energy	-686.93140788	Eh
Nuclear Repulsion	610.61225387	Eh
Electronic Energy	-1297.54366175	Eh
One Electron Energy	-2150.82797958	Eh
Two Electron Energy	853.28431784	Eh
Potential Energy	-1369.63860126	Eh
Kinetic Energy	682.70719338	Eh
Virial Ratio	2.00618745

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.29476	0.64107	-0.65369
y	-0.12112	-0.11432	-0.23544
z	0.59940	-0.37618	0.22322
μ [Debye]			1.85494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93140788	Eh
Dispersion correction	-0.01043685	Eh
Final Single Point Energy	-686.86443179	Eh
Nuclear Repulsion	610.61225387	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF49_orca
O	-2.212435	-0.669042	-0.359299
H	-2.217745	-0.612134	-1.322607
H	-2.329847	0.238507	-0.047330
H	2.267276	0.490074	-0.063733
H	0.032076	0.797374	3.299003
H	1.317852	-4.350019	1.248903
O	-1.444956	2.033032	0.500495
H	-1.894686	2.846767	0.740534
O	1.697849	-0.001573	-0.745259
H	1.100300	-0.636107	-0.208189
H	-0.899658	1.767155	1.267691
H	1.063113	0.700096	-1.215751
O	0.240629	0.874304	2.364337
H	0.170334	-0.026691	1.979305
O	2.829384	1.189864	1.205760
H	2.093112	1.305593	1.827334
O	0.467139	-3.908740	1.208750
H	-0.167086	-4.495002	1.626458
O	0.086779	-1.300223	0.729577
H	-0.813395	-1.193181	0.314733
H	0.226421	-2.254157	0.931353
O	-1.731772	0.118878	-3.262880
H	-1.355792	-0.520556	-3.874580
H	-2.436677	0.556852	-3.748454
O	0.124501	1.636127	-1.724456
H	-0.450827	1.941252	-0.992360
H	-0.463583	1.232790	-2.385545
H	3.323034	2.012234	1.169390

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	0.966828
O1	H2	0.965002
H4	O9	1.015107
H5	O13	0.960736
H6	O17	0.959193
O7	H8	0.960229
O7	H11	0.978075
O9	H10	1.023788
O9	H12	1.056689
O13	H14	0.982335
O15	H16	0.970486
O15	H28	0.959847
O17	H18	0.959388
O19	H21	0.984989
O19	H20	0.996929
O22	H24	0.961506
O22	H23	0.961464
O25	H27	0.972400
O25	H26	0.979831

Total SCF energy

	Value	Units
Total Energy	-686.93136092	Eh
Nuclear Repulsion	610.48778293	Eh
Electronic Energy	-1297.41914385	Eh
One Electron Energy	-2150.58083985	Eh
Two Electron Energy	853.16169599	Eh
Potential Energy	-1369.63821799	Eh
Kinetic Energy	682.70685707	Eh
Virial Ratio	2.00618787

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28745	0.64237	-0.64508
y	-0.11695	-0.11386	-0.23081
z	0.59669	-0.37376	0.22293
μ [Debye]			1.83133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93136092	Eh
Dispersion correction	-0.01043222	Eh
Final Single Point Energy	-686.86443617	Eh
Nuclear Repulsion	610.48778293	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF49_orca
O	-2.212435	-0.669042	-0.359299
H	-2.217745	-0.612134	-1.322607
H	-2.329847	0.238507	-0.047330
H	2.267276	0.490074	-0.063733
H	0.032076	0.797374	3.299003
H	1.317852	-4.350019	1.248903
O	-1.444956	2.033032	0.500495
H	-1.894686	2.846767	0.740534
O	1.697849	-0.001573	-0.745259
H	1.100300	-0.636107	-0.208189
H	-0.899658	1.767155	1.267691
H	1.063113	0.700096	-1.215751
O	0.240629	0.874304	2.364337
H	0.170334	-0.026691	1.979305
O	2.829384	1.189864	1.205760
H	2.093112	1.305593	1.827334
O	0.467139	-3.908740	1.208750
H	-0.167086	-4.495002	1.626458
O	0.086779	-1.300223	0.729577
H	-0.813395	-1.193181	0.314733
H	0.226421	-2.254157	0.931353
O	-1.731772	0.118878	-3.262880
H	-1.355792	-0.520556	-3.874580
H	-2.436677	0.556852	-3.748454
O	0.124501	1.636127	-1.724456
H	-0.450827	1.941252	-0.992360
H	-0.463583	1.232790	-2.385545
H	3.323034	2.012234	1.169390

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	0.966828
O1	H2	0.965002
H4	O9	1.015107
H5	O13	0.960736
H6	O17	0.959193
O7	H8	0.960229
O7	H11	0.978075
O9	H10	1.023788
O9	H12	1.056689
O13	H14	0.982335
O15	H16	0.970486
O15	H28	0.959847
O17	H18	0.959388
O19	H21	0.984989
O19	H20	0.996929
O22	H24	0.961506
O22	H23	0.961464
O25	H27	0.972400
O25	H26	0.979831

Total SCF energy

	Value	Units
Total Energy	-686.93136084	Eh
Nuclear Repulsion	610.48778293	Eh
Electronic Energy	-1297.41914377	Eh
One Electron Energy	-2150.58083161	Eh
Two Electron Energy	853.16168784	Eh
Potential Energy	-1369.63821841	Eh
Kinetic Energy	682.70685758	Eh
Virial Ratio	2.00618787

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28745	0.64234	-0.64511
y	-0.11695	-0.11387	-0.23081
z	0.59669	-0.37371	0.22298
μ [Debye]			1.83144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93136084	Eh
Dispersion correction	-0.01043222	Eh
Final Single Point Energy	-686.86443609	Eh
Nuclear Repulsion	610.48778293	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