/6H2O/6Agua-solo/basicity/gas CONF76

Title:	/6H2O/6Agua-solo/basicity/gas CONF76_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498969
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF76_orca
O	-0.152231	0.196940	-0.657416
H	-0.854535	-0.363556	-0.126104
H	0.818195	-0.016589	-0.358367
H	4.381299	1.982604	0.637371
H	-3.192800	-3.293036	-1.482045
H	-0.802882	3.227441	-1.306758
O	2.145074	-0.393862	0.090283
H	2.665747	-0.935036	-0.508391
O	-1.849645	-1.099672	0.594508
H	-1.568216	-1.547012	1.396587
H	2.747080	0.285470	0.475154
H	-2.419822	-1.733777	0.097945
O	-3.384470	-2.877602	-0.638404
H	-4.339987	-2.861677	-0.549953
O	3.766968	1.445918	1.145925
H	4.170255	1.305652	2.006173
O	-0.593049	2.744894	-0.501603
H	-1.133489	3.122010	0.198246
H	-0.345374	1.178291	-0.592063

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	1.037666
O1	H19	1.002310
O1	H2	1.043877
H4	O15	0.961281
H5	O13	0.959715
H6	O17	0.961850
O7	H11	0.985915
O7	H8	0.960406
O9	H10	0.960545
O9	H12	0.986796
O13	H14	0.959734
O15	H16	0.960386
O17	H18	0.961291

Total SCF energy

	Value	Units
Total Energy	-458.05336086	Eh
Nuclear Repulsion	271.07886571	Eh
Electronic Energy	-729.13222657	Eh
One Electron Energy	-1161.40308455	Eh
Two Electron Energy	432.27085798	Eh
Potential Energy	-913.36654634	Eh
Kinetic Energy	455.31318548	Eh
Virial Ratio	2.00601822

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22382	-0.10879	0.11503
y	0.25959	0.14992	0.40951
z	-0.15202	-0.12320	-0.27521
μ [Debye]			1.28775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05336086	Eh
Dispersion correction	-0.00457028	Eh
Final Single Point Energy	-458.01939905	Eh
Nuclear Repulsion	271.07886571	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF76_orca
O	-0.150642	0.198388	-0.656474
H	-0.854029	-0.365958	-0.130723
H	0.819853	-0.017644	-0.359115
H	4.379531	1.983700	0.641170
H	-3.193134	-3.293861	-1.481411
H	-0.805835	3.227357	-1.307507
O	2.145814	-0.394458	0.090419
H	2.666448	-0.934048	-0.509190
O	-1.847771	-1.099615	0.594497
H	-1.566573	-1.547451	1.396337
H	2.747846	0.284568	0.475245
H	-2.423349	-1.731021	0.099973
O	-3.383919	-2.877789	-0.638082
H	-4.339465	-2.861846	-0.549494
O	3.765620	1.445420	1.145711
H	4.170171	1.301696	2.004260
O	-0.594631	2.745893	-0.503235
H	-1.133703	3.124655	0.195965
H	-0.344110	1.179418	-0.587247

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	1.037763
O1	H19	1.002318
O1	H2	1.043865
H4	O15	0.959788
H5	O13	0.959541
H6	O17	0.960868
O7	H11	0.985703
O7	H8	0.960077
O9	H10	0.960509
O9	H12	0.987177
O13	H14	0.959776
O15	H16	0.959909
O17	H18	0.960698

Total SCF energy

	Value	Units
Total Energy	-458.05335909	Eh
Nuclear Repulsion	271.10391818	Eh
Electronic Energy	-729.15727727	Eh
One Electron Energy	-1161.44858660	Eh
Two Electron Energy	432.29130933	Eh
Potential Energy	-913.37410596	Eh
Kinetic Energy	455.32074687	Eh
Virial Ratio	2.00600151

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21906	-0.10642	0.11263
y	0.25640	0.15034	0.40675
z	-0.15082	-0.12304	-0.27386
μ [Debye]			1.27882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05335909	Eh
Dispersion correction	-0.00457007	Eh
Final Single Point Energy	-458.01941228	Eh
Nuclear Repulsion	271.10391818	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF76_orca
O	-0.149097	0.199185	-0.653130
H	-0.851747	-0.362335	-0.124052
H	0.822018	-0.016474	-0.356822
H	4.376596	1.986722	0.647290
H	-3.195986	-3.296354	-1.480149
H	-0.810520	3.227541	-1.309219
O	2.147390	-0.395142	0.089308
H	2.667399	-0.932243	-0.512748
O	-1.847610	-1.100103	0.594122
H	-1.567573	-1.547924	1.396320
H	2.749690	0.283669	0.473754
H	-2.419326	-1.732986	0.096813
O	-3.384780	-2.877550	-0.637833
H	-4.340234	-2.861390	-0.547967
O	3.763807	1.443883	1.146403
H	4.170582	1.294214	2.002566
O	-0.596257	2.746917	-0.506069
H	-1.133137	3.127219	0.193422
H	-0.343087	1.180560	-0.590900

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	1.037965
O1	H19	1.002298
O1	H2	1.043525
H4	O15	0.958800
H5	O13	0.959446
H6	O17	0.960186
O7	H11	0.985570
O7	H8	0.959874
O9	H10	0.960461
O9	H12	0.987277
O13	H14	0.959807
O15	H16	0.959626
O17	H18	0.960290

Total SCF energy

	Value	Units
Total Energy	-458.05335609	Eh
Nuclear Repulsion	271.12112911	Eh
Electronic Energy	-729.17448520	Eh
One Electron Energy	-1161.47952527	Eh
Two Electron Energy	432.30504007	Eh
Potential Energy	-913.38088624	Eh
Kinetic Energy	455.32753016	Eh
Virial Ratio	2.00598652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22172	-0.10422	0.11751
y	0.25810	0.15079	0.40889
z	-0.15072	-0.12256	-0.27328
μ [Debye]			1.28525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05335609	Eh
Dispersion correction	-0.00456948	Eh
Final Single Point Energy	-458.01941747	Eh
Nuclear Repulsion	271.12112911	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF76_orca
O	-0.147455	0.200595	-0.651318
H	-0.851076	-0.362627	-0.125474
H	0.823551	-0.015836	-0.354478
H	4.373977	1.990236	0.651755
H	-3.197185	-3.297982	-1.478904
H	-0.815152	3.226976	-1.312762
O	2.148712	-0.396206	0.088082
H	2.668223	-0.930863	-0.516862
O	-1.846627	-1.100297	0.593732
H	-1.566823	-1.547984	1.396099
H	2.750712	0.283344	0.472147
H	-2.418948	-1.732859	0.096917
O	-3.385076	-2.877503	-0.637108
H	-4.340469	-2.860788	-0.546627
O	3.763022	1.441851	1.148440
H	4.171787	1.287424	2.003109
O	-0.597906	2.748202	-0.508783
H	-1.132915	3.130135	0.191626
H	-0.342217	1.181599	-0.588470

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	1.038176
O1	H19	1.002123
O1	H2	1.043462
H4	O15	0.959525
H5	O13	0.959545
H6	O17	0.960626
O7	H11	0.985747
O7	H8	0.960056
O9	H10	0.960472
O9	H12	0.987173
O13	H14	0.959814
O15	H16	0.959894
O17	H18	0.960562

Total SCF energy

	Value	Units
Total Energy	-458.05336801	Eh
Nuclear Repulsion	271.09597905	Eh
Electronic Energy	-729.14934706	Eh
One Electron Energy	-1161.43237284	Eh
Two Electron Energy	432.28302577	Eh
Potential Energy	-913.37663040	Eh
Kinetic Energy	455.32326238	Eh
Virial Ratio	2.00599597

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21855	-0.10170	0.11685
y	0.25954	0.15062	0.41016
z	-0.15134	-0.12182	-0.27317
μ [Debye]			1.28733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05336801	Eh
Dispersion correction	-0.0045687	Eh
Final Single Point Energy	-458.01942362	Eh
Nuclear Repulsion	271.09597905	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF76_orca
O	-0.145093	0.203804	-0.648028
H	-0.848213	-0.360779	-0.123434
H	0.827702	-0.015728	-0.356819
H	4.366632	1.997399	0.662462
H	-3.199721	-3.302022	-1.475887
H	-0.826322	3.224232	-1.321079
O	2.151225	-0.397096	0.083938
H	2.670435	-0.926854	-0.525925
O	-1.844041	-1.101290	0.593690
H	-1.565525	-1.549800	1.396039
H	2.752522	0.282211	0.470462
H	-2.418716	-1.731785	0.097288
O	-3.385600	-2.877608	-0.635503
H	-4.340820	-2.859088	-0.543468
O	3.760749	1.437834	1.154617
H	4.175357	1.271041	2.004659
O	-0.600832	2.751774	-0.514882
H	-1.131907	3.136722	0.187344
H	-0.339678	1.184461	-0.584326

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	1.038907
O1	H19	1.001803
O1	H2	1.043231
H4	O15	0.960429
H5	O13	0.959648
H6	O17	0.961257
O7	H11	0.986112
O7	H8	0.960289
O9	H10	0.960467
O9	H12	0.987011
O13	H14	0.959822
O15	H16	0.960360
O17	H18	0.960909

Total SCF energy

	Value	Units
Total Energy	-458.05337692	Eh
Nuclear Repulsion	271.03389003	Eh
Electronic Energy	-729.08726696	Eh
One Electron Energy	-1161.31615768	Eh
Two Electron Energy	432.22889072	Eh
Potential Energy	-913.37165816	Eh
Kinetic Energy	455.31828123	Eh
Virial Ratio	2.00600700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21403	-0.09540	0.11863
y	0.25752	0.15135	0.40887
z	-0.15338	-0.12035	-0.27373
μ [Debye]			1.28650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05337692	Eh
Dispersion correction	-0.00456643	Eh
Final Single Point Energy	-458.01942839	Eh
Nuclear Repulsion	271.03389003	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF76_orca
O	-0.142172	0.206209	-0.645332
H	-0.846453	-0.359816	-0.124323
H	0.830657	-0.012031	-0.351629
H	4.358672	2.002863	0.673711
H	-3.202039	-3.305753	-1.472100
H	-0.837205	3.220792	-1.328410
O	2.154645	-0.397314	0.078399
H	2.672062	-0.921452	-0.537979
O	-1.841827	-1.101409	0.593698
H	-1.563494	-1.550042	1.396029
H	2.756397	0.279479	0.469106
H	-2.416874	-1.731660	0.097663
O	-3.386566	-2.877543	-0.633343
H	-4.341639	-2.857183	-0.540374
O	3.758692	1.433324	1.161814
H	4.179151	1.255773	2.006913
O	-0.603851	2.754499	-0.520744
H	-1.130517	3.142328	0.183246
H	-0.339462	1.186381	-0.585158

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	1.039368
O1	H19	1.001639
O1	H2	1.042999
H4	O15	0.960518
H5	O13	0.959650
H6	O17	0.961357
O7	H11	0.986309
O7	H8	0.960397
O9	H10	0.960456
O9	H12	0.986887
O13	H14	0.959803
O15	H16	0.960470
O17	H18	0.960932

Total SCF energy

	Value	Units
Total Energy	-458.05337778	Eh
Nuclear Repulsion	270.98597998	Eh
Electronic Energy	-729.03935776	Eh
One Electron Energy	-1161.22266073	Eh
Two Electron Energy	432.18330298	Eh
Potential Energy	-913.37006221	Eh
Kinetic Energy	455.31668443	Eh
Virial Ratio	2.00601053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20748	-0.08998	0.11751
y	0.25662	0.15234	0.40897
z	-0.15507	-0.11909	-0.27416
μ [Debye]			1.28662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05337778	Eh
Dispersion correction	-0.00456461	Eh
Final Single Point Energy	-458.01943324	Eh
Nuclear Repulsion	270.98597998	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF76_orca
O	-0.142219	0.206739	-0.645694
H	-0.845560	-0.359118	-0.123666
H	0.831268	-0.011513	-0.353811
H	4.355325	2.002364	0.679360
H	-3.202731	-3.306982	-1.469603
H	-0.841474	3.218572	-1.331321
O	2.155378	-0.395808	0.074883
H	2.673164	-0.916921	-0.543466
O	-1.840932	-1.101301	0.594373
H	-1.561996	-1.549902	1.396500
H	2.755866	0.280608	0.467948
H	-2.414043	-1.732718	0.097708
O	-3.387343	-2.876992	-0.631862
H	-4.342374	-2.855974	-0.539015
O	3.758441	1.429883	1.166649
H	4.181130	1.250469	2.009609
O	-0.605041	2.754952	-0.523502
H	-1.129270	3.144212	0.181270
H	-0.339400	1.186878	-0.585155

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	1.039474
O1	H19	1.001608
O1	H2	1.042783
H4	O15	0.959925
H5	O13	0.959574
H6	O17	0.960945
O7	H11	0.986217
O7	H8	0.960217
O9	H10	0.960446
O9	H12	0.986823
O13	H14	0.959764
O15	H16	0.959915
O17	H18	0.960751

Total SCF energy

	Value	Units
Total Energy	-458.05337631	Eh
Nuclear Repulsion	270.98907213	Eh
Electronic Energy	-729.04244844	Eh
One Electron Energy	-1161.22626072	Eh
Two Electron Energy	432.18381228	Eh
Potential Energy	-913.37555328	Eh
Kinetic Energy	455.32217697	Eh
Virial Ratio	2.00599839

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20916	-0.08869	0.12047
y	0.25739	0.15287	0.41027
z	-0.15598	-0.11854	-0.27452
μ [Debye]			1.29155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05337631	Eh
Dispersion correction	-0.00456448	Eh
Final Single Point Energy	-458.0194381	Eh
Nuclear Repulsion	270.98907213	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF76_orca
O	-0.142219	0.206739	-0.645694
H	-0.845560	-0.359118	-0.123666
H	0.831268	-0.011513	-0.353811
H	4.355325	2.002364	0.679360
H	-3.202731	-3.306982	-1.469603
H	-0.841474	3.218572	-1.331321
O	2.155378	-0.395808	0.074883
H	2.673164	-0.916921	-0.543466
O	-1.840932	-1.101301	0.594373
H	-1.561996	-1.549902	1.396500
H	2.755866	0.280608	0.467948
H	-2.414043	-1.732718	0.097708
O	-3.387343	-2.876992	-0.631862
H	-4.342374	-2.855974	-0.539015
O	3.758441	1.429883	1.166649
H	4.181130	1.250469	2.009609
O	-0.605041	2.754952	-0.523502
H	-1.129270	3.144212	0.181270
H	-0.339400	1.186878	-0.585155

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	1.039474
O1	H19	1.001608
O1	H2	1.042783
H4	O15	0.959925
H5	O13	0.959574
H6	O17	0.960945
O7	H11	0.986217
O7	H8	0.960217
O9	H10	0.960446
O9	H12	0.986823
O13	H14	0.959764
O15	H16	0.959915
O17	H18	0.960751

Total SCF energy

	Value	Units
Total Energy	-458.05335881	Eh
Nuclear Repulsion	270.98907213	Eh
Electronic Energy	-729.04243094	Eh
One Electron Energy	-1161.22517555	Eh
Two Electron Energy	432.18274461	Eh
Potential Energy	-913.37442988	Eh
Kinetic Energy	455.32107107	Eh
Virial Ratio	2.00600079

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20916	-0.08869	0.12046
y	0.25739	0.15286	0.41025
z	-0.15598	-0.11854	-0.27452
μ [Debye]			1.29152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05335881	Eh
Dispersion correction	-0.00456448	Eh
Final Single Point Energy	-458.0194206	Eh
Nuclear Repulsion	270.98907213	Eh

Report data

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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