/9H2O/9Agua-solo/basicity/gas CONF99

Title:	/9H2O/9Agua-solo/basicity/gas CONF99_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497661
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 CONF99_orca
O	-1.935991	-1.562827	-1.026617
H	-2.313112	-0.709824	-1.329369
H	-2.654178	-2.194634	-0.962012
H	2.341566	0.298530	-0.078147
H	-0.370295	0.912746	2.892158
H	1.325914	-4.366455	1.048916
O	-1.137263	2.456846	0.026712
H	-1.206717	3.388371	0.249829
O	1.819845	-0.196631	-0.790489
H	1.130202	-0.776513	-0.283612
H	-0.804819	1.989688	0.823516
H	1.294362	0.495379	-1.360209
O	-0.009797	0.948051	2.002311
H	-0.069489	0.037534	1.633205
O	2.803394	1.010635	1.237939
H	2.017603	1.237938	1.755743
O	0.726318	-3.785071	1.521025
H	0.703346	-4.095530	2.428758
O	0.062445	-1.364897	0.583660
H	-0.753385	-1.503083	0.014218
H	0.313933	-2.240204	0.960566
O	-2.689254	0.911449	-1.756392
H	-3.535512	1.188426	-2.112995
H	-2.445891	1.541047	-1.061156
O	0.468306	1.519720	-2.006215
H	-0.081179	1.990871	-1.346582
H	-0.140820	1.203728	-2.681344
H	3.403439	1.759356	1.257842

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	0.958721
O1	H2	0.980558
H4	O9	1.012328
H5	O13	0.960746
H6	O17	0.959380
O7	H11	0.981658
O7	H8	0.960387
O9	H12	1.039034
O9	H10	1.033825
O13	H14	0.984299
O15	H28	0.959705
O15	H16	0.968119
O17	H18	0.959631
O19	H21	0.985630
O19	H20	1.004459
O22	H23	0.959184
O22	H24	0.969006
O25	H27	0.962645
O25	H26	0.979302

Total SCF energy

	Value	Units
Total Energy	-686.92932354	Eh
Nuclear Repulsion	609.78176778	Eh
Electronic Energy	-1296.71109132	Eh
One Electron Energy	-2149.21514058	Eh
Two Electron Energy	852.50404926	Eh
Potential Energy	-1369.65247233	Eh
Kinetic Energy	682.72314879	Eh
Virial Ratio	2.00616088

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71485	0.90585	-0.80900
y	0.23972	-0.15406	0.08566
z	1.89315	-0.31467	1.57848
μ [Debye]			4.51369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92932354	Eh
Dispersion correction	-0.01022112	Eh
Final Single Point Energy	-686.86334599	Eh
Nuclear Repulsion	609.78176778	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF99_orca
O	-1.937463	-1.563944	-1.025811
H	-2.313453	-0.711198	-1.331183
H	-2.655808	-2.194737	-0.959817
H	2.340719	0.298935	-0.077479
H	-0.370750	0.912927	2.892438
H	1.325960	-4.367244	1.047822
O	-1.136882	2.458067	0.026162
H	-1.206025	3.389340	0.249983
O	1.819282	-0.196678	-0.789682
H	1.130177	-0.776972	-0.283255
H	-0.805194	1.989818	0.822697
H	1.293863	0.494922	-1.359539
O	-0.010686	0.948244	2.002592
H	-0.068543	0.037275	1.634170
O	2.802768	1.010044	1.237639
H	2.017363	1.237567	1.756023
O	0.726621	-3.785846	1.520803
H	0.707577	-4.093583	2.429089
O	0.062011	-1.366325	0.583587
H	-0.754229	-1.504085	0.014658
H	0.314174	-2.241599	0.960187
O	-2.690092	0.911543	-1.756089
H	-3.534825	1.189582	-2.115521
H	-2.447308	1.541914	-1.061432
O	0.469944	1.520682	-2.006073
H	-0.079282	1.992217	-1.346573
H	-0.139722	1.204705	-2.680736
H	3.402758	1.759076	1.256598

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	0.958266
O1	H2	0.980712
H4	O9	1.012305
H5	O13	0.960583
H6	O17	0.959657
O7	H11	0.981704
O7	H8	0.960284
O9	H12	1.038803
O9	H10	1.033477
O13	H14	0.984351
O15	H28	0.959894
O15	H16	0.968168
O17	H18	0.959191
O19	H21	0.985656
O19	H20	1.004443
O22	H23	0.959203
O22	H24	0.968948
O25	H27	0.962655
O25	H26	0.979252

Total SCF energy

	Value	Units
Total Energy	-686.92930255	Eh
Nuclear Repulsion	609.70612937	Eh
Electronic Energy	-1296.63543192	Eh
One Electron Energy	-2149.06374320	Eh
Two Electron Energy	852.42831128	Eh
Potential Energy	-1369.65337904	Eh
Kinetic Energy	682.72407649	Eh
Virial Ratio	2.00615948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70843	0.90625	-0.80219
y	0.24355	-0.15415	0.08940
z	1.89008	-0.31327	1.57681
μ [Debye]			4.50251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92930255	Eh
Dispersion correction	-0.01021802	Eh
Final Single Point Energy	-686.86335928	Eh
Nuclear Repulsion	609.70612937	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF99_orca
O	-1.939878	-1.565253	-1.025297
H	-2.316469	-0.711922	-1.328138
H	-2.658225	-2.195351	-0.956187
H	2.339876	0.297643	-0.075239
H	-0.371639	0.913382	2.892362
H	1.326102	-4.368840	1.045739
O	-1.135846	2.459745	0.025921
H	-1.204866	3.390848	0.250227
O	1.818500	-0.196913	-0.788482
H	1.128938	-0.777575	-0.283982
H	-0.804721	1.990781	0.822226
H	1.294818	0.495874	-1.358064
O	-0.010478	0.947480	2.002998
H	-0.072211	0.037061	1.634081
O	2.801789	1.009300	1.237611
H	2.016691	1.237944	1.756043
O	0.728362	-3.786892	1.520343
H	0.715422	-4.090800	2.429812
O	0.061176	-1.368683	0.583426
H	-0.755216	-1.506219	0.014794
H	0.314260	-2.243878	0.959698
O	-2.690167	0.911967	-1.757610
H	-3.533309	1.191026	-2.120004
H	-2.448580	1.542668	-1.062934
O	0.472119	1.522358	-2.005746
H	-0.077385	1.994183	-1.346743
H	-0.137761	1.206062	-2.680077
H	3.401636	1.758656	1.254482

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	0.958030
O1	H2	0.980667
H4	O9	1.012489
H5	O13	0.960504
H6	O17	0.959795
O7	H11	0.981668
O7	H8	0.960224
O9	H12	1.038566
O9	H10	1.033046
O13	H14	0.984263
O15	H28	0.960018
O15	H16	0.968209
O17	H18	0.958990
O19	H21	0.985697
O19	H20	1.004368
O22	H23	0.959214
O22	H24	0.968877
O25	H27	0.962662
O25	H26	0.979213

Total SCF energy

	Value	Units
Total Energy	-686.92926330	Eh
Nuclear Repulsion	609.59120932	Eh
Electronic Energy	-1296.52047262	Eh
One Electron Energy	-2148.83498128	Eh
Two Electron Energy	852.31450866	Eh
Potential Energy	-1369.65424599	Eh
Kinetic Energy	682.72498269	Eh
Virial Ratio	2.00615809

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70864	0.90825	-0.80039
y	0.25045	-0.15473	0.09572
z	1.88998	-0.31198	1.57800
μ [Debye]			4.50398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9292633	Eh
Dispersion correction	-0.01021351	Eh
Final Single Point Energy	-686.86336233	Eh
Nuclear Repulsion	609.59120932	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF99_orca
O	-1.943049	-1.566022	-1.023628
H	-2.318425	-0.713055	-1.328132
H	-2.662393	-2.195240	-0.952744
H	2.338893	0.297268	-0.073506
H	-0.372693	0.913305	2.892455
H	1.326458	-4.369855	1.043628
O	-1.135043	2.461319	0.025736
H	-1.204035	3.392491	0.250013
O	1.817946	-0.197326	-0.787547
H	1.128366	-0.778421	-0.283834
H	-0.804191	1.992620	0.822054
H	1.294920	0.495723	-1.357311
O	-0.011876	0.946937	2.002820
H	-0.071359	0.035941	1.635475
O	2.801410	1.008686	1.237956
H	2.016188	1.237189	1.756296
O	0.730360	-3.787748	1.519696
H	0.723274	-4.088759	2.430539
O	0.059944	-1.370231	0.583419
H	-0.756338	-1.507815	0.015011
H	0.313422	-2.245466	0.959462
O	-2.689656	0.912106	-1.759131
H	-3.531669	1.191730	-2.123687
H	-2.448809	1.543509	-1.064964
O	0.473497	1.523720	-2.005429
H	-0.076337	1.995674	-1.346781
H	-0.136222	1.207698	-2.680043
H	3.400338	1.758673	1.253438

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	0.958330
O1	H2	0.980399
H4	O9	1.012849
H5	O13	0.960609
H6	O17	0.959595
O7	H11	0.981460
O7	H8	0.960282
O9	H12	1.038511
O9	H10	1.032918
O13	H14	0.984070
O15	H28	0.959914
O15	H16	0.968227
O17	H18	0.959319
O19	H21	0.985746
O19	H20	1.004158
O22	H23	0.959206
O22	H24	0.968785
O25	H27	0.962669
O25	H26	0.979222

Total SCF energy

	Value	Units
Total Energy	-686.92923307	Eh
Nuclear Repulsion	609.48565960	Eh
Electronic Energy	-1296.41489266	Eh
One Electron Energy	-2148.62653248	Eh
Two Electron Energy	852.21163982	Eh
Potential Energy	-1369.65368336	Eh
Kinetic Energy	682.72445029	Eh
Virial Ratio	2.00615883

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70339	0.90928	-0.79412
y	0.25474	-0.15483	0.09991
z	1.88811	-0.31094	1.57718
μ [Debye]			4.49553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92923307	Eh
Dispersion correction	-0.01020907	Eh
Final Single Point Energy	-686.86336642	Eh
Nuclear Repulsion	609.4856596	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF99_orca
O	-1.943049	-1.566022	-1.023628
H	-2.318425	-0.713055	-1.328132
H	-2.662393	-2.195240	-0.952744
H	2.338893	0.297268	-0.073506
H	-0.372693	0.913305	2.892455
H	1.326458	-4.369855	1.043628
O	-1.135043	2.461319	0.025736
H	-1.204035	3.392491	0.250013
O	1.817946	-0.197326	-0.787547
H	1.128366	-0.778421	-0.283834
H	-0.804191	1.992620	0.822054
H	1.294920	0.495723	-1.357311
O	-0.011876	0.946937	2.002820
H	-0.071359	0.035941	1.635475
O	2.801410	1.008686	1.237956
H	2.016188	1.237189	1.756296
O	0.730360	-3.787748	1.519696
H	0.723274	-4.088759	2.430539
O	0.059944	-1.370231	0.583419
H	-0.756338	-1.507815	0.015011
H	0.313422	-2.245466	0.959462
O	-2.689656	0.912106	-1.759131
H	-3.531669	1.191730	-2.123687
H	-2.448809	1.543509	-1.064964
O	0.473497	1.523720	-2.005429
H	-0.076337	1.995674	-1.346781
H	-0.136222	1.207698	-2.680043
H	3.400338	1.758673	1.253438

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	0.958330
O1	H2	0.980399
H4	O9	1.012849
H5	O13	0.960609
H6	O17	0.959595
O7	H11	0.981460
O7	H8	0.960282
O9	H12	1.038511
O9	H10	1.032918
O13	H14	0.984070
O15	H28	0.959914
O15	H16	0.968227
O17	H18	0.959319
O19	H21	0.985746
O19	H20	1.004158
O22	H23	0.959206
O22	H24	0.968785
O25	H27	0.962669
O25	H26	0.979222

Total SCF energy

	Value	Units
Total Energy	-686.92923240	Eh
Nuclear Repulsion	609.48565960	Eh
Electronic Energy	-1296.41489200	Eh
One Electron Energy	-2148.62646693	Eh
Two Electron Energy	852.21157494	Eh
Potential Energy	-1369.65363757	Eh
Kinetic Energy	682.72440517	Eh
Virial Ratio	2.00615889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70339	0.90925	-0.79415
y	0.25474	-0.15484	0.09990
z	1.88811	-0.31091	1.57720
μ [Debye]			4.49561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9292324	Eh
Dispersion correction	-0.01020907	Eh
Final Single Point Energy	-686.86336575	Eh
Nuclear Repulsion	609.4856596	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