/9H2O/9Agua-solo/basicity/gas CONF154

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF154_orca
O	-2.556191	-0.038426	1.733775
H	-3.047303	0.659172	2.173103
H	-1.749336	-0.170389	2.246239
H	1.148751	0.679936	1.695258
H	1.771496	-1.866838	-0.797430
H	-0.408702	-2.730147	-0.248476
O	-3.456619	-0.316416	-2.718438
H	-4.395903	-0.390810	-2.541491
O	1.565791	1.460050	1.227226
H	2.389220	1.133578	0.647278
H	-3.380849	0.014961	-3.615428
H	0.852091	1.889842	0.614874
O	2.722498	-1.725966	-0.951825
H	2.920680	-2.046577	-1.833746
O	0.359237	-0.654417	2.203943
H	0.745644	-1.149479	2.931665
O	0.045581	-1.884756	-0.193011
H	-0.581120	-1.199199	-0.546188
O	3.399496	0.666251	-0.199639
H	4.300102	0.703390	0.132180
H	3.223050	-0.256926	-0.533844
O	-1.628108	0.095907	-0.761809
H	-2.290819	-0.014742	-1.478110
H	-2.114840	0.085277	0.097637
O	-0.241503	2.341248	-0.265055
H	-0.040241	2.930127	-0.995595
H	-0.781893	1.590024	-0.603543
H	0.291092	-1.260930	1.432228

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	0.964909
O1	H2	0.959606
H4	O9	1.000777
H5	O13	0.973698
H6	O17	0.961320
O7	H11	0.959241
O7	H8	0.958697
O9	H10	1.058753
O9	H12	1.033955
O13	H14	0.959089
O15	H28	0.983893
O15	H16	0.961237
O17	H18	0.993719
O19	H21	0.997538
O19	H20	0.960507
O22	H24	0.987759
O22	H23	0.982098
O25	H27	0.985359
O25	H26	0.959674

Total SCF energy

	Value	Units
Total Energy	-686.92994128	Eh
Nuclear Repulsion	600.36160864	Eh
Electronic Energy	-1287.29154992	Eh
One Electron Energy	-2130.42757003	Eh
Two Electron Energy	843.13602012	Eh
Potential Energy	-1369.66613489	Eh
Kinetic Energy	682.73619362	Eh
Virial Ratio	2.00614256

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31743	0.52299	-0.79443
y	-1.05918	0.54083	-0.51834
z	-1.14328	0.28570	-0.85758
μ [Debye]			3.25036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92994128	Eh
Dispersion correction	-0.00989495	Eh
Final Single Point Energy	-686.86479395	Eh
Nuclear Repulsion	600.36160864	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF154_orca
O	-2.556272	-0.037742	1.733494
H	-3.046966	0.660725	2.172065
H	-1.750202	-0.170485	2.246975
H	1.149565	0.680697	1.697087
H	1.771646	-1.867346	-0.798951
H	-0.408407	-2.728981	-0.248216
O	-3.457177	-0.314226	-2.718464
H	-4.396950	-0.396532	-2.540791
O	1.566352	1.460891	1.229047
H	2.389292	1.134286	0.648337
H	-3.382578	0.015626	-3.616487
H	0.852469	1.889965	0.616544
O	2.722952	-1.727186	-0.952375
H	2.921560	-2.048582	-1.833962
O	0.360459	-0.654369	2.204498
H	0.746601	-1.150151	2.931812
O	0.045441	-1.883323	-0.194007
H	-0.582458	-1.198902	-0.547052
O	3.399117	0.666685	-0.199036
H	4.299384	0.701763	0.134149
H	3.222730	-0.255290	-0.536801
O	-1.628312	0.096486	-0.762508
H	-2.290422	-0.014654	-1.479218
H	-2.115563	0.084842	0.096563
O	-0.240633	2.340323	-0.265036
H	-0.039352	2.929468	-0.995335
H	-0.782581	1.590243	-0.603393
H	0.291537	-1.260493	1.432593

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	0.964900
O1	H2	0.959678
H4	O9	1.000737
H5	O13	0.973739
H6	O17	0.961277
O7	H11	0.959590
O7	H8	0.959956
O9	H10	1.058832
O9	H12	1.033873
O13	H14	0.959133
O15	H28	0.983857
O15	H16	0.961193
O17	H18	0.993645
O19	H21	0.997615
O19	H20	0.960585
O22	H24	0.987700
O22	H23	0.982046
O25	H27	0.985298
O25	H26	0.959657

Total SCF energy

	Value	Units
Total Energy	-686.92992193	Eh
Nuclear Repulsion	600.30399933	Eh
Electronic Energy	-1287.23392126	Eh
One Electron Energy	-2130.31816605	Eh
Two Electron Energy	843.08424479	Eh
Potential Energy	-1369.66158293	Eh
Kinetic Energy	682.73166100	Eh
Virial Ratio	2.00614921

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32197	0.52394	-0.79803
y	-1.06964	0.54328	-0.52635
z	-1.14463	0.28664	-0.85799
μ [Debye]			3.26504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92992193	Eh
Dispersion correction	-0.0098924	Eh
Final Single Point Energy	-686.86478898	Eh
Nuclear Repulsion	600.30399933	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF154_orca
O	-2.556773	-0.037388	1.733243
H	-3.046744	0.662255	2.170799
H	-1.750821	-0.169893	2.246919
H	1.150319	0.681510	1.698997
H	1.771729	-1.867409	-0.801093
H	-0.409714	-2.727417	-0.248902
O	-3.458505	-0.313656	-2.718883
H	-4.397745	-0.402877	-2.540692
O	1.567115	1.461656	1.230860
H	2.389295	1.134229	0.649479
H	-3.385633	0.017030	-3.616763
H	0.853244	1.889852	0.617910
O	2.723230	-1.728070	-0.953978
H	2.922020	-2.050268	-1.835248
O	0.361220	-0.654211	2.205343
H	0.747818	-1.150748	2.931894
O	0.045374	-1.882453	-0.194584
H	-0.581414	-1.197124	-0.547981
O	3.398670	0.666727	-0.198678
H	4.298546	0.702292	0.135613
H	3.223712	-0.256025	-0.534504
O	-1.629423	0.096331	-0.763682
H	-2.292253	-0.014220	-1.479821
H	-2.115974	0.086289	0.095714
O	-0.239947	2.338964	-0.264760
H	-0.038730	2.928828	-0.994480
H	-0.780970	1.588635	-0.604035
H	0.293477	-1.259105	1.432470

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	0.964873
O1	H2	0.959702
H4	O9	1.000749
H5	O13	0.973727
H6	O17	0.961259
O7	H11	0.959610
O7	H8	0.960148
O9	H10	1.058864
O9	H12	1.033766
O13	H14	0.959148
O15	H28	0.983778
O15	H16	0.961189
O17	H18	0.993694
O19	H21	0.997427
O19	H20	0.960621
O22	H24	0.987620
O22	H23	0.982049
O25	H27	0.985295
O25	H26	0.959645

Total SCF energy

	Value	Units
Total Energy	-686.92990330	Eh
Nuclear Repulsion	600.22923046	Eh
Electronic Energy	-1287.15913375	Eh
One Electron Energy	-2130.16860746	Eh
Two Electron Energy	843.00947371	Eh
Potential Energy	-1369.66120591	Eh
Kinetic Energy	682.73130261	Eh
Virial Ratio	2.00614971

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31958	0.52403	-0.79555
y	-1.07056	0.54454	-0.52603
z	-1.14305	0.28704	-0.85602
μ [Debye]			3.25744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9299033	Eh
Dispersion correction	-0.00989053	Eh
Final Single Point Energy	-686.86479029	Eh
Nuclear Repulsion	600.22923046	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF154_orca
O	-2.556773	-0.037388	1.733243
H	-3.046744	0.662255	2.170799
H	-1.750821	-0.169893	2.246919
H	1.150319	0.681510	1.698997
H	1.771729	-1.867409	-0.801093
H	-0.409714	-2.727417	-0.248902
O	-3.458505	-0.313656	-2.718883
H	-4.397745	-0.402877	-2.540692
O	1.567115	1.461656	1.230860
H	2.389295	1.134229	0.649479
H	-3.385633	0.017030	-3.616763
H	0.853244	1.889852	0.617910
O	2.723230	-1.728070	-0.953978
H	2.922020	-2.050268	-1.835248
O	0.361220	-0.654211	2.205343
H	0.747818	-1.150748	2.931894
O	0.045374	-1.882453	-0.194584
H	-0.581414	-1.197124	-0.547981
O	3.398670	0.666727	-0.198678
H	4.298546	0.702292	0.135613
H	3.223712	-0.256025	-0.534504
O	-1.629423	0.096331	-0.763682
H	-2.292253	-0.014220	-1.479821
H	-2.115974	0.086289	0.095714
O	-0.239947	2.338964	-0.264760
H	-0.038730	2.928828	-0.994480
H	-0.780970	1.588635	-0.604035
H	0.293477	-1.259105	1.432470

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	0.964873
O1	H2	0.959702
H4	O9	1.000749
H5	O13	0.973727
H6	O17	0.961259
O7	H11	0.959610
O7	H8	0.960148
O9	H10	1.058864
O9	H12	1.033766
O13	H14	0.959148
O15	H28	0.983778
O15	H16	0.961189
O17	H18	0.993694
O19	H21	0.997427
O19	H20	0.960621
O22	H24	0.987620
O22	H23	0.982049
O25	H27	0.985295
O25	H26	0.959645

Total SCF energy

	Value	Units
Total Energy	-686.92990675	Eh
Nuclear Repulsion	600.22923046	Eh
Electronic Energy	-1287.15913720	Eh
One Electron Energy	-2130.16889453	Eh
Two Electron Energy	843.00975733	Eh
Potential Energy	-1369.66142682	Eh
Kinetic Energy	682.73152007	Eh
Virial Ratio	2.00614940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31958	0.52401	-0.79557
y	-1.07056	0.54456	-0.52600
z	-1.14305	0.28701	-0.85604
μ [Debye]			3.25750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92990675	Eh
Dispersion correction	-0.00989053	Eh
Final Single Point Energy	-686.86479374	Eh
Nuclear Repulsion	600.22923046	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF154_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497536
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