/7H2O/7H2O-solo/gas CONF116

Title:	/7H2O/7H2O-solo/gas CONF116_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496179
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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]

21
/7H2O/7H2O-solo/gas CONF116_orca
O	-1.980786	1.361443	-0.243448
H	-1.033323	1.696874	-0.281311
H	-2.559395	2.114268	-0.371850
H	3.484477	-1.093824	0.106403
O	-1.590399	-0.605552	1.639566
H	-1.891508	0.180057	1.147394
O	-1.395995	-1.122503	-1.398393
H	-1.412269	-1.557178	-0.539024
H	-2.154919	-0.683271	2.408931
H	-1.791390	-0.253080	-1.213923
O	2.580705	-1.397529	0.199781
H	2.132779	-1.148151	-0.630334
O	1.123128	-0.463742	-1.958473
H	1.305573	-0.677729	-2.874755
H	0.195541	-0.762992	-1.784255
O	1.138625	0.381260	1.791893
H	0.278031	-0.044290	1.921101
H	1.696582	-0.298950	1.370038
O	0.530672	1.972726	-0.282650
H	0.889358	1.439974	-1.003725
H	0.831298	1.502636	0.535890

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.005800
O1	H3	0.958134
H4	O11	0.957998
O5	H9	0.957416
O5	H6	0.974721
O7	H10	0.972760
O7	H8	0.963183
O11	H12	0.975663
O13	H14	0.958462
O13	H15	0.990111
O16	H17	0.968715
O16	H18	0.975686
O19	H21	0.990640
O19	H20	0.965624

Total SCF energy

	Value	Units
Total Energy	-533.96822942	Eh
Nuclear Repulsion	394.64473609	Eh
Electronic Energy	-928.61296552	Eh
One Electron Energy	-1522.50359045	Eh
Two Electron Energy	593.89062494	Eh
Potential Energy	-1064.73252378	Eh
Kinetic Energy	530.76429436	Eh
Virial Ratio	2.00603646

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70007	-0.02263	-0.72270
y	0.13496	-0.08857	0.04639
z	-0.58762	-0.03595	-0.62357
μ [Debye]			2.42910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96822942	Eh
Dispersion correction	-0.00752505	Eh
Final Single Point Energy	-533.91656126	Eh
Nuclear Repulsion	394.64473609	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF116_orca
O	-1.979871	1.359770	-0.242769
H	-1.032867	1.696164	-0.281987
H	-2.559121	2.112660	-0.367700
H	3.484923	-1.092233	0.108117
O	-1.584915	-0.600139	1.642436
H	-1.893079	0.181019	1.147670
O	-1.397768	-1.124609	-1.399811
H	-1.414809	-1.556151	-0.538527
H	-2.156693	-0.686221	2.406337
H	-1.792574	-0.253655	-1.219558
O	2.581287	-1.397386	0.201548
H	2.133698	-1.149562	-0.629092
O	1.122672	-0.468176	-1.956002
H	1.308613	-0.675430	-2.873142
H	0.189966	-0.757318	-1.791593
O	1.139702	0.381871	1.791647
H	0.279466	-0.043273	1.924382
H	1.696730	-0.299585	1.370552
O	0.529970	1.971564	-0.283357
H	0.888514	1.439240	-1.004971
H	0.832937	1.501898	0.534676

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.005741
O1	H3	0.958114
H4	O11	0.958335
O5	H9	0.958063
O5	H6	0.974662
O7	H10	0.973100
O7	H8	0.963498
O11	H12	0.975559
O13	H14	0.958475
O13	H15	0.990239
O16	H17	0.968696
O16	H18	0.975696
O19	H21	0.990734
O19	H20	0.965738

Total SCF energy

	Value	Units
Total Energy	-533.96824776	Eh
Nuclear Repulsion	394.68410565	Eh
Electronic Energy	-928.65235340	Eh
One Electron Energy	-1522.59530086	Eh
Two Electron Energy	593.94294746	Eh
Potential Energy	-1064.73139329	Eh
Kinetic Energy	530.76314554	Eh
Virial Ratio	2.00603867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71287	-0.02110	-0.73397
y	0.14297	-0.09141	0.05155
z	-0.60115	-0.03337	-0.63452
μ [Debye]			2.46958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96824776	Eh
Dispersion correction	-0.0075235	Eh
Final Single Point Energy	-533.91656161	Eh
Nuclear Repulsion	394.68410565	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF116_orca
O	-1.979982	1.359046	-0.243298
H	-1.032774	1.695449	-0.280493
H	-2.558910	2.112742	-0.364782
H	3.484652	-1.090457	0.108059
O	-1.583411	-0.599778	1.642263
H	-1.888567	0.183490	1.148873
O	-1.399111	-1.124133	-1.403228
H	-1.415158	-1.555387	-0.541675
H	-2.157796	-0.687032	2.404167
H	-1.794408	-0.253465	-1.222930
O	2.581527	-1.397167	0.201850
H	2.132883	-1.149458	-0.628322
O	1.121564	-0.465258	-1.955732
H	1.307113	-0.675890	-2.872141
H	0.192130	-0.761989	-1.786704
O	1.140740	0.382493	1.791757
H	0.279838	-0.041227	1.925289
H	1.696495	-0.299832	1.370342
O	0.529713	1.970278	-0.284231
H	0.888279	1.436606	-1.004859
H	0.831968	1.501425	0.534650

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.005860
O1	H3	0.958109
H4	O11	0.958385
O5	H9	0.958138
O5	H6	0.974712
O7	H10	0.973052
O7	H8	0.963593
O11	H12	0.975616
O13	H14	0.958436
O13	H15	0.990185
O16	H17	0.968773
O16	H18	0.975716
O19	H21	0.990832
O19	H20	0.965754

Total SCF energy

	Value	Units
Total Energy	-533.96828400	Eh
Nuclear Repulsion	394.70997821	Eh
Electronic Energy	-928.67826221	Eh
One Electron Energy	-1522.64267588	Eh
Two Electron Energy	593.96441366	Eh
Potential Energy	-1064.73055850	Eh
Kinetic Energy	530.76227450	Eh
Virial Ratio	2.00604039

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71278	-0.02024	-0.73302
y	0.13652	-0.09109	0.04543
z	-0.59038	-0.03709	-0.62747
μ [Debye]			2.45531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.968284	Eh
Dispersion correction	-0.00752597	Eh
Final Single Point Energy	-533.91657424	Eh
Nuclear Repulsion	394.70997821	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF116_orca
O	-1.980925	1.359802	-0.241501
H	-1.032672	1.693186	-0.286196
H	-2.558462	2.114785	-0.361567
H	3.483902	-1.089248	0.109114
O	-1.582082	-0.601357	1.641733
H	-1.885018	0.182162	1.146968
O	-1.400846	-1.123295	-1.404807
H	-1.415266	-1.554595	-0.543484
H	-2.157133	-0.686685	2.402808
H	-1.796135	-0.253211	-1.223058
O	2.581489	-1.397555	0.202875
H	2.132121	-1.149530	-0.626792
O	1.121099	-0.466109	-1.955424
H	1.306799	-0.675552	-2.872078
H	0.191623	-0.763023	-1.786716
O	1.141453	0.383562	1.792799
H	0.280626	-0.040539	1.925948
H	1.697724	-0.298149	1.370976
O	0.529306	1.969538	-0.283759
H	0.887866	1.435590	-1.004206
H	0.831324	1.500689	0.535219

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.006144
O1	H3	0.958104
H4	O11	0.958224
O5	H9	0.957705
O5	H6	0.974918
O7	H10	0.972796
O7	H8	0.963382
O11	H12	0.975600
O13	H14	0.958439
O13	H15	0.990225
O16	H17	0.968821
O16	H18	0.975757
O19	H21	0.990838
O19	H20	0.965769

Total SCF energy

	Value	Units
Total Energy	-533.96827313	Eh
Nuclear Repulsion	394.68879031	Eh
Electronic Energy	-928.65706344	Eh
One Electron Energy	-1522.59194648	Eh
Two Electron Energy	593.93488304	Eh
Potential Energy	-1064.73094852	Eh
Kinetic Energy	530.76267539	Eh
Virial Ratio	2.00603961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70891	-0.02004	-0.72896
y	0.13876	-0.09144	0.04732
z	-0.59672	-0.03638	-0.63310
μ [Debye]			2.45705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96827313	Eh
Dispersion correction	-0.00752657	Eh
Final Single Point Energy	-533.91657376	Eh
Nuclear Repulsion	394.68879031	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF116_orca
O	-1.981101	1.359661	-0.242883
H	-1.032701	1.693739	-0.281272
H	-2.558334	2.115579	-0.358815
H	3.483514	-1.088347	0.110032
O	-1.580248	-0.601320	1.640430
H	-1.883470	0.181497	1.144466
O	-1.401903	-1.123495	-1.405715
H	-1.416311	-1.554142	-0.544171
H	-2.156293	-0.686848	2.400528
H	-1.798078	-0.253858	-1.224455
O	2.581465	-1.397382	0.204108
H	2.131801	-1.150111	-0.625579
O	1.120779	-0.467333	-1.954882
H	1.307503	-0.675143	-2.871712
H	0.190300	-0.762420	-1.788468
O	1.142089	0.384977	1.793086
H	0.281484	-0.039323	1.927259
H	1.698516	-0.297113	1.372072
O	0.529184	1.968283	-0.284845
H	0.886779	1.433120	-1.004883
H	0.831817	1.500444	0.534552

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.006253
O1	H3	0.958149
H4	O11	0.958147
O5	H9	0.957545
O5	H6	0.975052
O7	H10	0.972666
O7	H8	0.963287
O11	H12	0.975562
O13	H14	0.958451
O13	H15	0.990233
O16	H17	0.968852
O16	H18	0.975762
O19	H21	0.990894
O19	H20	0.965779

Total SCF energy

	Value	Units
Total Energy	-533.96829513	Eh
Nuclear Repulsion	394.71408718	Eh
Electronic Energy	-928.68238232	Eh
One Electron Energy	-1522.64275815	Eh
Two Electron Energy	593.96037584	Eh
Potential Energy	-1064.73141781	Eh
Kinetic Energy	530.76312268	Eh
Virial Ratio	2.00603880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71084	-0.01904	-0.72988
y	0.14174	-0.09263	0.04912
z	-0.59018	-0.03807	-0.62825
μ [Debye]			2.45100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96829513	Eh
Dispersion correction	-0.00752724	Eh
Final Single Point Energy	-533.91657729	Eh
Nuclear Repulsion	394.71408718	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF116_orca
O	-1.981101	1.359661	-0.242883
H	-1.032701	1.693739	-0.281272
H	-2.558334	2.115579	-0.358815
H	3.483514	-1.088347	0.110032
O	-1.580248	-0.601320	1.640430
H	-1.883470	0.181497	1.144466
O	-1.401903	-1.123495	-1.405715
H	-1.416311	-1.554142	-0.544171
H	-2.156293	-0.686848	2.400528
H	-1.798078	-0.253858	-1.224455
O	2.581465	-1.397382	0.204108
H	2.131801	-1.150111	-0.625579
O	1.120779	-0.467333	-1.954882
H	1.307503	-0.675143	-2.871712
H	0.190300	-0.762420	-1.788468
O	1.142089	0.384977	1.793086
H	0.281484	-0.039323	1.927259
H	1.698516	-0.297113	1.372072
O	0.529184	1.968283	-0.284845
H	0.886779	1.433120	-1.004883
H	0.831817	1.500444	0.534552

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.006253
O1	H3	0.958149
H4	O11	0.958147
O5	H9	0.957545
O5	H6	0.975052
O7	H10	0.972666
O7	H8	0.963287
O11	H12	0.975562
O13	H14	0.958451
O13	H15	0.990233
O16	H17	0.968852
O16	H18	0.975762
O19	H21	0.990894
O19	H20	0.965779

Total SCF energy

	Value	Units
Total Energy	-533.96829774	Eh
Nuclear Repulsion	394.71408718	Eh
Electronic Energy	-928.68238492	Eh
One Electron Energy	-1522.64289061	Eh
Two Electron Energy	593.96050569	Eh
Potential Energy	-1064.73158688	Eh
Kinetic Energy	530.76328914	Eh
Virial Ratio	2.00603849

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71084	-0.01903	-0.72987
y	0.14174	-0.09266	0.04909
z	-0.59018	-0.03812	-0.62831
μ [Debye]			2.45107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96829774	Eh
Dispersion correction	-0.00752724	Eh
Final Single Point Energy	-533.91657989	Eh
Nuclear Repulsion	394.71408718	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