/9H2O/9Agua-solo/basicity/gas CONF58

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF58_orca
O	-2.781117	0.486066	-1.177258
H	-2.127574	0.667945	-1.862173
H	-3.591335	0.930547	-1.434146
H	1.447469	0.967638	0.464077
H	3.913238	-1.940694	-1.174892
H	0.643550	-1.832197	1.453538
O	-2.707184	1.761516	3.153794
H	-3.168830	1.281864	3.844424
O	0.632735	1.505495	0.102972
H	-0.235977	1.206864	0.602828
H	-2.511534	2.631468	3.507706
H	0.488463	1.272613	-0.867593
O	3.234194	-1.263021	-1.161314
H	2.410354	-1.668687	-1.485466
O	2.520911	0.102177	0.937352
H	2.899034	-0.434108	0.185575
O	-0.104614	-1.899485	0.854568
H	-0.701195	-1.170490	1.091619
O	-1.450987	0.597987	1.111332
H	-1.895284	1.018885	1.884818
H	-2.089489	0.582468	0.355087
O	0.592470	-1.910171	-1.664995
H	0.288181	-1.974710	-0.716300
H	0.216815	-2.660602	-2.133550
O	0.037710	0.629911	-2.260230
H	0.469383	0.950071	-3.056960
H	0.219068	-0.339488	-2.191651
H	3.250971	0.557141	1.365747

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	0.964006
O1	H3	0.959170
H4	O9	1.040903
H5	O13	0.959440
H6	O17	0.960751
O7	H11	0.959348
O7	H8	0.959246
O9	H12	1.008486
O9	H10	1.045800
O13	H14	0.973834
O15	H16	0.997871
O15	H28	0.960990
O17	H18	0.971358
O19	H21	0.989865
O19	H20	0.986324
O22	H23	0.998388
O22	H24	0.961149
O25	H27	0.988599
O25	H26	0.961053

Total SCF energy

	Value	Units
Total Energy	-686.93064154	Eh
Nuclear Repulsion	610.95805546	Eh
Electronic Energy	-1297.88869699	Eh
One Electron Energy	-2151.56133759	Eh
Two Electron Energy	853.67264060	Eh
Potential Energy	-1369.65281912	Eh
Kinetic Energy	682.72217758	Eh
Virial Ratio	2.00616424

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01659	-0.03613	-0.05272
y	0.02020	0.49026	0.51046
z	0.04283	0.22951	0.27234
μ [Debye]			1.47668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93064154	Eh
Dispersion correction	-0.0104314	Eh
Final Single Point Energy	-686.86532347	Eh
Nuclear Repulsion	610.95805546	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF58_orca
O	-2.781456	0.487274	-1.176709
H	-2.127904	0.667173	-1.862066
H	-3.590788	0.933636	-1.433841
H	1.449651	0.968015	0.459271
H	3.913356	-1.940736	-1.172019
H	0.643706	-1.831615	1.452453
O	-2.707999	1.761388	3.154441
H	-3.168991	1.280625	3.845331
O	0.633085	1.505548	0.101889
H	-0.233047	1.204745	0.604366
H	-2.511567	2.631223	3.508600
H	0.485567	1.273743	-0.868537
O	3.234572	-1.262790	-1.160276
H	2.410930	-1.669301	-1.484187
O	2.520544	0.102908	0.938007
H	2.898447	-0.434445	0.186677
O	-0.104711	-1.898655	0.853491
H	-0.701779	-1.169408	1.089871
O	-1.450892	0.598467	1.111711
H	-1.895700	1.018911	1.885158
H	-2.089722	0.580667	0.355910
O	0.592839	-1.910399	-1.665976
H	0.289144	-1.974452	-0.716935
H	0.216461	-2.660893	-2.133864
O	0.037210	0.629100	-2.260761
H	0.468775	0.948952	-3.057978
H	0.218574	-0.340402	-2.191494
H	3.251129	0.557709	1.366378

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	0.963954
O1	H3	0.959361
H4	O9	1.040886
H5	O13	0.959425
H6	O17	0.960926
O7	H11	0.959493
O7	H8	0.959675
O9	H12	1.008574
O9	H10	1.045538
O13	H14	0.973938
O15	H16	0.998026
O15	H28	0.961301
O17	H18	0.971683
O19	H21	0.989776
O19	H20	0.986330
O22	H23	0.998505
O22	H24	0.961156
O25	H27	0.988749
O25	H26	0.961306

Total SCF energy

	Value	Units
Total Energy	-686.93064324	Eh
Nuclear Repulsion	610.93595825	Eh
Electronic Energy	-1297.86660150	Eh
One Electron Energy	-2151.51652756	Eh
Two Electron Energy	853.64992607	Eh
Potential Energy	-1369.64794220	Eh
Kinetic Energy	682.71729896	Eh
Virial Ratio	2.00617143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01420	-0.03438	-0.04858
y	0.01410	0.49144	0.50554
z	0.04387	0.22907	0.27294
μ [Debye]			1.46551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93064324	Eh
Dispersion correction	-0.01043188	Eh
Final Single Point Energy	-686.86531295	Eh
Nuclear Repulsion	610.93595825	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF58_orca
O	-2.781939	0.487732	-1.176245
H	-2.128120	0.666591	-1.861617
H	-3.590195	0.936244	-1.433196
H	1.448491	0.967956	0.461366
H	3.913266	-1.941634	-1.169218
H	0.643845	-1.831207	1.451523
O	-2.708287	1.760623	3.155038
H	-3.169100	1.279489	3.845900
O	0.633298	1.505467	0.100700
H	-0.233925	1.206815	0.602050
H	-2.511764	2.630501	3.509141
H	0.487165	1.271606	-0.869498
O	3.234948	-1.263180	-1.159351
H	2.411609	-1.669689	-1.484101
O	2.520614	0.103420	0.937961
H	2.898668	-0.432982	0.185988
O	-0.104665	-1.897709	0.852569
H	-0.701918	-1.168544	1.089131
O	-1.450383	0.598178	1.111980
H	-1.894886	1.018140	1.885893
H	-2.089433	0.581598	0.356434
O	0.593232	-1.910632	-1.666508
H	0.288828	-1.973944	-0.717596
H	0.216510	-2.661117	-2.134161
O	0.036526	0.628151	-2.261199
H	0.467436	0.948195	-3.058759
H	0.218501	-0.341331	-2.191944
H	3.251115	0.558243	1.366619

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	0.963953
O1	H3	0.959408
H4	O9	1.040931
H5	O13	0.959433
H6	O17	0.960956
O7	H11	0.959530
O7	H8	0.959755
O9	H12	1.008628
O9	H10	1.045285
O13	H14	0.973961
O15	H16	0.998056
O15	H28	0.961376
O17	H18	0.971779
O19	H21	0.989702
O19	H20	0.986353
O22	H23	0.998551
O22	H24	0.961169
O25	H27	0.988841
O25	H26	0.961360

Total SCF energy

	Value	Units
Total Energy	-686.93065930	Eh
Nuclear Repulsion	610.94233637	Eh
Electronic Energy	-1297.87299567	Eh
One Electron Energy	-2151.52922801	Eh
Two Electron Energy	853.65623234	Eh
Potential Energy	-1369.64782755	Eh
Kinetic Energy	682.71716825	Eh
Virial Ratio	2.00617165

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01459	-0.03308	-0.04767
y	0.01612	0.49096	0.50708
z	0.04611	0.22848	0.27459
μ [Debye]			1.47073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9306593	Eh
Dispersion correction	-0.01043258	Eh
Final Single Point Energy	-686.86531572	Eh
Nuclear Repulsion	610.94233637	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF58_orca
O	-2.781939	0.487732	-1.176245
H	-2.128120	0.666591	-1.861617
H	-3.590195	0.936244	-1.433196
H	1.448491	0.967956	0.461366
H	3.913266	-1.941634	-1.169218
H	0.643845	-1.831207	1.451523
O	-2.708287	1.760623	3.155038
H	-3.169100	1.279489	3.845900
O	0.633298	1.505467	0.100700
H	-0.233925	1.206815	0.602050
H	-2.511764	2.630501	3.509141
H	0.487165	1.271606	-0.869498
O	3.234948	-1.263180	-1.159351
H	2.411609	-1.669689	-1.484101
O	2.520614	0.103420	0.937961
H	2.898668	-0.432982	0.185988
O	-0.104665	-1.897709	0.852569
H	-0.701918	-1.168544	1.089131
O	-1.450383	0.598178	1.111980
H	-1.894886	1.018140	1.885893
H	-2.089433	0.581598	0.356434
O	0.593232	-1.910632	-1.666508
H	0.288828	-1.973944	-0.717596
H	0.216510	-2.661117	-2.134161
O	0.036526	0.628151	-2.261199
H	0.467436	0.948195	-3.058759
H	0.218501	-0.341331	-2.191944
H	3.251115	0.558243	1.366619

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	0.963953
O1	H3	0.959408
H4	O9	1.040931
H5	O13	0.959433
H6	O17	0.960956
O7	H11	0.959530
O7	H8	0.959755
O9	H12	1.008628
O9	H10	1.045285
O13	H14	0.973961
O15	H16	0.998056
O15	H28	0.961376
O17	H18	0.971779
O19	H21	0.989702
O19	H20	0.986353
O22	H23	0.998551
O22	H24	0.961169
O25	H27	0.988841
O25	H26	0.961360

Total SCF energy

	Value	Units
Total Energy	-686.93065876	Eh
Nuclear Repulsion	610.94233637	Eh
Electronic Energy	-1297.87299512	Eh
One Electron Energy	-2151.52919801	Eh
Two Electron Energy	853.65620289	Eh
Potential Energy	-1369.64780296	Eh
Kinetic Energy	682.71714421	Eh
Virial Ratio	2.00617168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01459	-0.03307	-0.04766
y	0.01612	0.49093	0.50705
z	0.04611	0.22846	0.27457
μ [Debye]			1.47065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93065876	Eh
Dispersion correction	-0.01043258	Eh
Final Single Point Energy	-686.86531517	Eh
Nuclear Repulsion	610.94233637	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497608
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