/9H2O/9Agua-solo/basicity/gas CONF2

Title:	/9H2O/9Agua-solo/basicity/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497570
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 )
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 CONF2_orca
O	-2.373543	-1.328436	-0.556217
H	-2.607878	-0.423992	-0.264426
H	-3.192910	-1.781707	-0.770639
H	2.129986	1.178802	0.620100
H	1.024566	-2.099746	0.055125
H	-1.189099	-1.935451	0.567687
O	-2.460830	1.273693	0.310996
H	-1.831953	1.712456	-0.293257
O	1.326563	1.800642	0.802428
H	0.659826	1.325016	1.457363
H	-3.215917	1.859236	0.409461
H	0.816583	1.966187	-0.046533
O	1.688691	-1.916378	-0.641876
H	2.058607	-2.762155	-0.909420
O	3.144565	0.141235	0.384976
H	2.789574	-0.667996	-0.037156
O	-0.397205	-2.035466	1.142319
H	-0.570403	-2.767458	1.740872
O	-0.364704	0.609213	2.180890
H	-1.231156	0.902068	1.857085
H	-0.326425	-0.348308	2.005359
O	-0.152689	-0.408799	-2.274082
H	0.568716	-0.951063	-1.916715
H	-0.967227	-0.859004	-2.012582
O	-0.250715	1.956932	-1.259847
H	-0.181574	2.651971	-1.921489
H	-0.179031	1.072836	-1.736568
H	3.997877	0.347954	-0.002738

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	0.978812
O1	H3	0.960622
H4	O9	1.032190
H5	O13	0.980049
H6	O17	0.983515
O7	H11	0.960579
O7	H8	0.976279
O9	H10	1.048665
O9	H12	1.004101
O13	H14	0.961122
O15	H28	0.959790
O15	H16	0.979321
O17	H18	0.961288
O19	H21	0.974229
O19	H20	0.970233
O22	H23	0.970663
O22	H24	0.966716
O25	H26	0.962097
O25	H27	1.006989

Total SCF energy

	Value	Units
Total Energy	-686.94394179	Eh
Nuclear Repulsion	634.96043274	Eh
Electronic Energy	-1321.90437453	Eh
One Electron Energy	-2198.53082759	Eh
Two Electron Energy	876.62645307	Eh
Potential Energy	-1369.62137991	Eh
Kinetic Energy	682.67743812	Eh
Virial Ratio	2.00624966

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47733	0.63657	-0.84075
y	-1.46907	0.60379	-0.86528
z	-1.14785	0.42268	-0.72517
μ [Debye]			3.57793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94394179	Eh
Dispersion correction	-0.01114245	Eh
Final Single Point Energy	-686.87213026	Eh
Nuclear Repulsion	634.96043274	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF2_orca
O	-2.373761	-1.327235	-0.553762
H	-2.608049	-0.422789	-0.262098
H	-3.192821	-1.782198	-0.765735
H	2.129486	1.179501	0.621264
H	1.024160	-2.099257	0.054433
H	-1.189427	-1.934004	0.567673
O	-2.460771	1.274366	0.309582
H	-1.832846	1.710770	-0.297071
O	1.326147	1.801606	0.803387
H	0.659874	1.325187	1.458666
H	-3.215813	1.860451	0.408416
H	0.816289	1.965875	-0.045833
O	1.688188	-1.916030	-0.642694
H	2.058997	-2.761387	-0.909860
O	3.142674	0.141224	0.384339
H	2.787647	-0.668620	-0.036291
O	-0.396038	-2.035755	1.139929
H	-0.568202	-2.767132	1.739573
O	-0.364653	0.608407	2.182338
H	-1.231545	0.900217	1.859009
H	-0.325531	-0.348737	2.003328
O	-0.151228	-0.407769	-2.274804
H	0.569663	-0.950212	-1.917288
H	-0.965925	-0.858602	-2.014191
O	-0.249164	1.956006	-1.260797
H	-0.180540	2.651307	-1.922010
H	-0.182384	1.071199	-1.737935
H	3.997842	0.345897	-0.000450

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	0.978765
O1	H3	0.960616
H4	O9	1.032249
H5	O13	0.980047
H6	O17	0.983512
O7	H11	0.960912
O7	H8	0.976097
O9	H10	1.048945
O9	H12	1.004049
O13	H14	0.960992
O15	H28	0.959826
O15	H16	0.979194
O17	H18	0.961315
O19	H21	0.974525
O19	H20	0.970153
O22	H23	0.970436
O22	H24	0.966903
O25	H27	1.007474
O25	H26	0.961954

Total SCF energy

	Value	Units
Total Energy	-686.94393744	Eh
Nuclear Repulsion	635.01015240	Eh
Electronic Energy	-1321.95408984	Eh
One Electron Energy	-2198.63016337	Eh
Two Electron Energy	876.67607353	Eh
Potential Energy	-1369.62123798	Eh
Kinetic Energy	682.67730054	Eh
Virial Ratio	2.00624986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48059	0.63727	-0.84332
y	-1.47469	0.60347	-0.87122
z	-1.14252	0.42138	-0.72114
μ [Debye]			3.58588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94393744	Eh
Dispersion correction	-0.01114413	Eh
Final Single Point Energy	-686.87213907	Eh
Nuclear Repulsion	635.0101524	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF2_orca
O	-2.374832	-1.324362	-0.544119
H	-2.608795	-0.418675	-0.256056
H	-3.193003	-1.784197	-0.748816
H	2.125757	1.181814	0.622227
H	1.020417	-2.098554	0.050052
H	-1.187457	-1.931394	0.563901
O	-2.462967	1.275230	0.303520
H	-1.832000	1.710052	-0.300412
O	1.323503	1.805299	0.805525
H	0.659087	1.327334	1.462338
H	-3.216729	1.863672	0.404038
H	0.812819	1.966647	-0.043785
O	1.686372	-1.914866	-0.645364
H	2.059957	-2.758812	-0.912132
O	3.135315	0.140754	0.383843
H	2.780152	-0.668670	-0.036932
O	-0.392124	-2.034558	1.133594
H	-0.560638	-2.765440	1.734921
O	-0.363737	0.605856	2.187023
H	-1.231619	0.895548	1.865101
H	-0.322902	-0.350133	1.998490
O	-0.148640	-0.405266	-2.278238
H	0.570865	-0.949417	-1.921251
H	-0.963855	-0.856843	-2.019493
O	-0.247777	1.951011	-1.263925
H	-0.177382	2.646454	-1.924353
H	-0.174434	1.063820	-1.738708
H	3.996820	0.339986	0.010139

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	0.978769
O1	H3	0.960600
H4	O9	1.032445
H5	O13	0.980225
H6	O17	0.983742
O7	H11	0.961522
O7	H8	0.975666
O9	H10	1.049430
O9	H12	1.004071
O13	H14	0.960716
O15	H28	0.959968
O15	H16	0.978958
O17	H18	0.961343
O19	H21	0.975257
O19	H20	0.969935
O22	H23	0.970169
O22	H24	0.967185
O25	H26	0.961645
O25	H27	1.008913

Total SCF energy

	Value	Units
Total Energy	-686.94391150	Eh
Nuclear Repulsion	635.20958801	Eh
Electronic Energy	-1322.15349951	Eh
One Electron Energy	-2199.02443760	Eh
Two Electron Energy	876.87093809	Eh
Potential Energy	-1369.61991631	Eh
Kinetic Energy	682.67600480	Eh
Virial Ratio	2.00625173

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46451	0.63377	-0.83074
y	-1.48570	0.60149	-0.88421
z	-1.12795	0.41713	-0.71082
μ [Debye]			3.57412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9439115	Eh
Dispersion correction	-0.01115148	Eh
Final Single Point Energy	-686.87214632	Eh
Nuclear Repulsion	635.20958801	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF2_orca
O	-2.374397	-1.324608	-0.542959
H	-2.607529	-0.417857	-0.256610
H	-3.193171	-1.783922	-0.746125
H	2.125225	1.181825	0.623277
H	1.019881	-2.098436	0.049041
H	-1.187384	-1.929738	0.564036
O	-2.462413	1.275250	0.303741
H	-1.831434	1.709691	-0.300816
O	1.323059	1.805579	0.805664
H	0.658266	1.328674	1.462220
H	-3.216686	1.862793	0.401804
H	0.813044	1.966231	-0.044283
O	1.685951	-1.914887	-0.646601
H	2.059847	-2.758955	-0.912971
O	3.133856	0.140104	0.384713
H	2.778702	-0.668170	-0.038773
O	-0.391208	-2.033488	1.132952
H	-0.559415	-2.764640	1.733941
O	-0.362920	0.605221	2.187200
H	-1.231129	0.895854	1.867032
H	-0.322799	-0.350670	1.999208
O	-0.148385	-0.405693	-2.278664
H	0.571426	-0.949702	-1.921287
H	-0.963581	-0.857499	-2.021140
O	-0.247235	1.950346	-1.263424
H	-0.176834	2.646182	-1.923605
H	-0.176690	1.063509	-1.739561
H	3.996114	0.339299	0.013120

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	0.979052
O1	H3	0.960540
H4	O9	1.032378
H5	O13	0.980437
H6	O17	0.984035
O7	H11	0.961120
O7	H8	0.975891
O9	H10	1.049025
O9	H12	1.004158
O13	H14	0.960834
O15	H28	0.959817
O15	H16	0.979174
O17	H18	0.961283
O19	H21	0.975027
O19	H20	0.969929
O22	H23	0.970460
O22	H24	0.966950
O25	H26	0.961760
O25	H27	1.009041

Total SCF energy

	Value	Units
Total Energy	-686.94393547	Eh
Nuclear Repulsion	635.29335426	Eh
Electronic Energy	-1322.23728974	Eh
One Electron Energy	-2199.19374077	Eh
Two Electron Energy	876.95645103	Eh
Potential Energy	-1369.62105417	Eh
Kinetic Energy	682.67711870	Eh
Virial Ratio	2.00625012

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46759	0.63450	-0.83310
y	-1.48241	0.60096	-0.88146
z	-1.12991	0.41696	-0.71295
μ [Debye]			3.57601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94393547	Eh
Dispersion correction	-0.01115372	Eh
Final Single Point Energy	-686.87215238	Eh
Nuclear Repulsion	635.29335426	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF2_orca
O	-2.372382	-1.324642	-0.541467
H	-2.603869	-0.417507	-0.253006
H	-3.193277	-1.783232	-0.737529
H	2.123362	1.183044	0.623137
H	1.019332	-2.095689	0.046190
H	-1.186606	-1.924673	0.563356
O	-2.460991	1.274878	0.303165
H	-1.829147	1.708788	-0.301643
O	1.321197	1.806369	0.806181
H	0.658063	1.328729	1.462049
H	-3.216644	1.860575	0.394564
H	0.810780	1.966220	-0.044086
O	1.684036	-1.913545	-0.651942
H	2.058578	-2.758299	-0.916189
O	3.129563	0.139147	0.386879
H	2.775483	-0.669157	-0.038735
O	-0.388722	-2.029946	1.130979
H	-0.556550	-2.762613	1.730077
O	-0.361740	0.604506	2.188648
H	-1.230670	0.897405	1.872968
H	-0.322313	-0.351110	2.001506
O	-0.148034	-0.407328	-2.280660
H	0.571911	-0.951776	-1.922490
H	-0.963675	-0.859400	-2.027082
O	-0.246722	1.948538	-1.262083
H	-0.175315	2.644490	-1.922428
H	-0.177837	1.062313	-1.739984
H	3.994310	0.336207	0.020759

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	0.979638
O1	H3	0.960528
H4	O9	1.032234
H5	O13	0.981018
H6	O17	0.984834
O7	H11	0.960420
O7	H8	0.976370
O9	H10	1.047879
O9	H12	1.004506
O13	H14	0.961102
O15	H28	0.959512
O15	H16	0.979732
O17	H18	0.961190
O19	H21	0.974566
O19	H20	0.969785
O22	H23	0.971097
O22	H24	0.966406
O25	H27	1.009222
O25	H26	0.962031

Total SCF energy

	Value	Units
Total Energy	-686.94401000	Eh
Nuclear Repulsion	635.54375696	Eh
Electronic Energy	-1322.48776696	Eh
One Electron Energy	-2199.69510579	Eh
Two Electron Energy	877.20733883	Eh
Potential Energy	-1369.62163711	Eh
Kinetic Energy	682.67762712	Eh
Virial Ratio	2.00624948

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46736	0.63566	-0.83170
y	-1.48281	0.60214	-0.88067
z	-1.12239	0.41384	-0.70855
μ [Debye]			3.56699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94401	Eh
Dispersion correction	-0.01116132	Eh
Final Single Point Energy	-686.8721568	Eh
Nuclear Repulsion	635.54375696	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF2_orca
O	-2.372214	-1.325000	-0.537668
H	-2.601812	-0.415521	-0.254864
H	-3.194087	-1.783179	-0.730685
H	2.122425	1.183203	0.625606
H	1.017127	-2.095153	0.043134
H	-1.184156	-1.923674	0.561190
O	-2.460582	1.274579	0.302824
H	-1.827806	1.706955	-0.302056
O	1.320298	1.807338	0.806395
H	0.657284	1.331167	1.463281
H	-3.217206	1.860094	0.390407
H	0.810095	1.964466	-0.044751
O	1.683239	-1.912661	-0.653600
H	2.057173	-2.757334	-0.918699
O	3.127152	0.138209	0.387946
H	2.773097	-0.668233	-0.040975
O	-0.387220	-2.028064	1.130518
H	-0.554766	-2.762182	1.727998
O	-0.361265	0.604764	2.191174
H	-1.230746	0.897593	1.877516
H	-0.320897	-0.350508	2.001697
O	-0.147013	-0.407722	-2.282355
H	0.571922	-0.952580	-1.922966
H	-0.963437	-0.859722	-2.030929
O	-0.246607	1.947268	-1.262248
H	-0.174754	2.642972	-1.922744
H	-0.177126	1.060933	-1.739924
H	3.993979	0.334292	0.025916

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	0.979717
O1	H3	0.960551
H4	O9	1.032297
H5	O13	0.981044
H6	O17	0.984956
O7	H11	0.960718
O7	H8	0.976337
O9	H10	1.047772
O9	H12	1.004712
O13	H14	0.961029
O15	H28	0.959637
O15	H16	0.979631
O17	H18	0.961240
O19	H21	0.974718
O19	H20	0.969602
O22	H23	0.971029
O22	H24	0.966472
O25	H27	1.009253
O25	H26	0.961989

Total SCF energy

	Value	Units
Total Energy	-686.94401082	Eh
Nuclear Repulsion	635.61196757	Eh
Electronic Energy	-1322.55597838	Eh
One Electron Energy	-2199.82925718	Eh
Two Electron Energy	877.27327880	Eh
Potential Energy	-1369.62215401	Eh
Kinetic Energy	682.67814320	Eh
Virial Ratio	2.00624872

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46631	0.63646	-0.82985
y	-1.48469	0.60366	-0.88103
z	-1.13084	0.41476	-0.71607
μ [Debye]			3.57449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94401082	Eh
Dispersion correction	-0.011164	Eh
Final Single Point Energy	-686.87215838	Eh
Nuclear Repulsion	635.61196757	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF2_orca
O	-2.372214	-1.325000	-0.537668
H	-2.601812	-0.415521	-0.254864
H	-3.194087	-1.783179	-0.730685
H	2.122425	1.183203	0.625606
H	1.017127	-2.095153	0.043134
H	-1.184156	-1.923674	0.561190
O	-2.460582	1.274579	0.302824
H	-1.827806	1.706955	-0.302056
O	1.320298	1.807338	0.806395
H	0.657284	1.331167	1.463281
H	-3.217206	1.860094	0.390407
H	0.810095	1.964466	-0.044751
O	1.683239	-1.912661	-0.653600
H	2.057173	-2.757334	-0.918699
O	3.127152	0.138209	0.387946
H	2.773097	-0.668233	-0.040975
O	-0.387220	-2.028064	1.130518
H	-0.554766	-2.762182	1.727998
O	-0.361265	0.604764	2.191174
H	-1.230746	0.897593	1.877516
H	-0.320897	-0.350508	2.001697
O	-0.147013	-0.407722	-2.282355
H	0.571922	-0.952580	-1.922966
H	-0.963437	-0.859722	-2.030929
O	-0.246607	1.947268	-1.262248
H	-0.174754	2.642972	-1.922744
H	-0.177126	1.060933	-1.739924
H	3.993979	0.334292	0.025916

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	0.979717
O1	H3	0.960551
H4	O9	1.032297
H5	O13	0.981044
H6	O17	0.984956
O7	H11	0.960718
O7	H8	0.976337
O9	H10	1.047772
O9	H12	1.004712
O13	H14	0.961029
O15	H28	0.959637
O15	H16	0.979631
O17	H18	0.961240
O19	H21	0.974718
O19	H20	0.969602
O22	H23	0.971029
O22	H24	0.966472
O25	H27	1.009253
O25	H26	0.961989

Total SCF energy

	Value	Units
Total Energy	-686.94400934	Eh
Nuclear Repulsion	635.61196757	Eh
Electronic Energy	-1322.55597690	Eh
One Electron Energy	-2199.82927474	Eh
Two Electron Energy	877.27329783	Eh
Potential Energy	-1369.62206015	Eh
Kinetic Energy	682.67805081	Eh
Virial Ratio	2.00624886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46631	0.63646	-0.82985
y	-1.48469	0.60367	-0.88101
z	-1.13084	0.41484	-0.71599
μ [Debye]			3.57435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.94400934	Eh
Dispersion correction	-0.011164	Eh
Final Single Point Energy	-686.8721569	Eh
Nuclear Repulsion	635.61196757	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

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