/5H2O/5H2O-solo/water CONF10

Title:	/5H2O/5H2O-solo/water CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495409
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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]

15
/5H2O/5H2O-solo/water CONF10_orca
O	-0.462991	0.824807	2.079623
H	-0.831465	-0.008123	1.696429
H	0.064044	0.536771	2.830265
H	-1.148930	-1.488462	0.096710
O	-0.582063	-1.613302	-1.504205
H	0.065332	-0.884954	-1.660048
O	1.187430	0.367539	-1.931934
H	2.051432	-0.053449	-1.963252
H	-1.339013	-1.390778	-2.054253
H	1.206682	0.920377	-1.114477
O	-1.488698	-1.414368	1.020400
H	-1.090827	-2.153474	1.487706
O	1.238935	1.881357	0.288483
H	0.827603	2.712517	0.032353
H	0.617689	1.487075	0.947024

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	H3	0.961350
O1	H2	0.988121
H4	O11	0.986983
O5	H9	0.961792
O5	H6	0.986863
O7	H10	0.987034
O7	H8	0.961619
O11	H12	0.960705
O13	H15	0.987462
O13	H14	0.962093

Solvation input


CPCM Dielectric	-0.04614084Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42696531	Eh
Nuclear Repulsion	206.19899345	Eh
Electronic Energy	-587.62595876	Eh
One Electron Energy	-936.39072785	Eh
Two Electron Energy	348.76476908	Eh
Potential Energy	-760.51840049	Eh
Kinetic Energy	379.09143518	Eh
Virial Ratio	2.00616086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53048	0.00706	0.53755
y	-0.34507	-0.01265	-0.35772
z	0.32772	0.00540	0.33312
μ [Debye]			1.84676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42696531	Eh
Dispersion correction	-0.00398788	Eh
Final Single Point Energy	-381.39505439	Eh
CPCM Dielectric	-0.04614084	Eh
Nuclear Repulsion	206.19899345	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF10_orca
O	-0.464418	0.824089	2.081216
H	-0.835425	-0.005900	1.694926
H	0.070175	0.530909	2.825184
H	-1.151280	-1.487693	0.096847
O	-0.582341	-1.611832	-1.503182
H	0.065673	-0.884257	-1.660690
O	1.189131	0.367250	-1.932112
H	2.052533	-0.055608	-1.959862
H	-1.338384	-1.390373	-2.055032
H	1.206715	0.920362	-1.114711
O	-1.491664	-1.414822	1.020514
H	-1.084441	-2.148856	1.490064
O	1.237177	1.880892	0.288569
H	0.826489	2.712287	0.032533
H	0.615225	1.487087	0.946560

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	0.987800
O1	H3	0.961890
H4	O11	0.987083
O5	H6	0.986963
O5	H9	0.961865
O7	H10	0.987110
O7	H8	0.961791
O11	H12	0.961828
O13	H15	0.987349
O13	H14	0.961996

Solvation input


CPCM Dielectric	-0.04628202Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42685992	Eh
Nuclear Repulsion	206.18402988	Eh
Electronic Energy	-587.61088980	Eh
One Electron Energy	-936.35435588	Eh
Two Electron Energy	348.74346608	Eh
Potential Energy	-760.51321337	Eh
Kinetic Energy	379.08635344	Eh
Virial Ratio	2.00617407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54229	0.00828	0.55057
y	-0.34393	-0.01197	-0.35589
z	0.32113	0.00514	0.32628
μ [Debye]			1.86132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42685992	Eh
Dispersion correction	-0.00398891	Eh
Final Single Point Energy	-381.39494285	Eh
CPCM Dielectric	-0.04628202	Eh
Nuclear Repulsion	206.18402988	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF10_orca
O	-0.462520	0.823334	2.079566
H	-0.832680	-0.007619	1.695322
H	0.067574	0.533020	2.827856
H	-1.150506	-1.489257	0.096852
O	-0.582390	-1.611954	-1.503721
H	0.066113	-0.884396	-1.659455
O	1.189023	0.366593	-1.931729
H	2.053130	-0.054776	-1.961623
H	-1.338716	-1.387835	-2.054132
H	1.208045	0.919969	-1.114558
O	-1.490684	-1.413833	1.020371
H	-1.088761	-2.150801	1.490142
O	1.236867	1.881881	0.287443
H	0.823617	2.712092	0.031755
H	0.617054	1.487118	0.946735

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	0.987494
O1	H3	0.961883
H4	O11	0.987065
O5	H6	0.986990
O5	H9	0.961879
O7	H10	0.987094
O7	H8	0.961835
O11	H12	0.961950
O13	H15	0.987255
O13	H14	0.961978

Solvation input


CPCM Dielectric	-0.04620084Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42701654	Eh
Nuclear Repulsion	206.21442577	Eh
Electronic Energy	-587.64144231	Eh
One Electron Energy	-936.42230689	Eh
Two Electron Energy	348.78086458	Eh
Potential Energy	-760.51671216	Eh
Kinetic Energy	379.08969562	Eh
Virial Ratio	2.00616561

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53627	0.00744	0.54371
y	-0.34503	-0.01201	-0.35704
z	0.32881	0.00546	0.33427
μ [Debye]			1.85888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42701654	Eh
Dispersion correction	-0.0039888	Eh
Final Single Point Energy	-381.39509348	Eh
CPCM Dielectric	-0.04620084	Eh
Nuclear Repulsion	206.21442577	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF10_orca
O	-0.462880	0.822946	2.080560
H	-0.833858	-0.007392	1.695720
H	0.070290	0.531214	2.826092
H	-1.151319	-1.487316	0.097253
O	-0.582363	-1.610915	-1.502772
H	0.066004	-0.883568	-1.660143
O	1.190108	0.366431	-1.932056
H	2.053901	-0.055721	-1.959799
H	-1.338304	-1.388588	-2.054446
H	1.207683	0.919839	-1.114850
O	-1.491936	-1.414229	1.020822
H	-1.086677	-2.149777	1.489843
O	1.235867	1.881387	0.287342
H	0.823987	2.712347	0.031798
H	0.614663	1.486877	0.945461

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	0.987516
O1	H3	0.961871
H4	O11	0.987087
O5	H6	0.987005
O5	H9	0.961884
O7	H10	0.987114
O7	H8	0.961832
O11	H12	0.961897
O13	H15	0.987245
O13	H14	0.961999

Solvation input


CPCM Dielectric	-0.04624330Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42691726	Eh
Nuclear Repulsion	206.21334429	Eh
Electronic Energy	-587.64026155	Eh
One Electron Energy	-936.41534893	Eh
Two Electron Energy	348.77508738	Eh
Potential Energy	-760.51498304	Eh
Kinetic Energy	379.08806578	Eh
Virial Ratio	2.00616968

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54002	0.00770	0.54772
y	-0.34404	-0.01171	-0.35575
z	0.32390	0.00507	0.32898
μ [Debye]			1.85878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42691726	Eh
Dispersion correction	-0.00398935	Eh
Final Single Point Energy	-381.39499393	Eh
CPCM Dielectric	-0.0462433	Eh
Nuclear Repulsion	206.21334429	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF10_orca
O	-0.462450	0.822095	2.081600
H	-0.835347	-0.005934	1.693419
H	0.074331	0.525763	2.822849
H	-1.153519	-1.490065	0.096971
O	-0.582997	-1.610043	-1.502915
H	0.067762	-0.884153	-1.657710
O	1.191657	0.365157	-1.931716
H	2.055499	-0.057042	-1.958042
H	-1.337821	-1.383714	-2.054498
H	1.208513	0.919668	-1.115183
O	-1.494072	-1.414217	1.020362
H	-1.084309	-2.145432	1.492596
O	1.233600	1.882255	0.285933
H	0.818737	2.711631	0.030090
H	0.615589	1.487573	0.947067

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	0.987608
O1	H3	0.961975
H4	O11	0.987107
O5	H6	0.987099
O5	H9	0.961888
O7	H10	0.987164
O7	H8	0.961857
O11	H12	0.962074
O13	H15	0.987324
O13	H14	0.961994

Solvation input


CPCM Dielectric	-0.04630761Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42697154	Eh
Nuclear Repulsion	206.20898152	Eh
Electronic Energy	-587.63595306	Eh
One Electron Energy	-936.40305213	Eh
Two Electron Energy	348.76709907	Eh
Potential Energy	-760.51454670	Eh
Kinetic Energy	379.08757516	Eh
Virial Ratio	2.00617112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54766	0.00827	0.55593
y	-0.34310	-0.01106	-0.35416
z	0.32548	0.00522	0.33070
μ [Debye]			1.87448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42697154	Eh
Dispersion correction	-0.00399002	Eh
Final Single Point Energy	-381.39504497	Eh
CPCM Dielectric	-0.04630761	Eh
Nuclear Repulsion	206.20898152	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF10_orca
O	-0.461827	0.821871	2.081240
H	-0.835040	-0.007192	1.695705
H	0.073538	0.527782	2.824295
H	-1.152454	-1.487635	0.097368
O	-0.582515	-1.609592	-1.502352
H	0.066823	-0.883028	-1.659692
O	1.191935	0.365598	-1.931736
H	2.055515	-0.057094	-1.958387
H	-1.338148	-1.386086	-2.053980
H	1.209111	0.919708	-1.114957
O	-1.493662	-1.414066	1.020697
H	-1.085767	-2.147354	1.491102
O	1.233914	1.882181	0.286263
H	0.819848	2.711960	0.030405
H	0.613905	1.486485	0.944853

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	0.987558
O1	H3	0.961891
H4	O11	0.987103
O5	H6	0.987062
O5	H9	0.961889
O7	H10	0.987148
O7	H8	0.961847
O11	H12	0.961962
O13	H15	0.987283
O13	H14	0.962002

Solvation input


CPCM Dielectric	-0.04626214Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42696473	Eh
Nuclear Repulsion	206.22077987	Eh
Electronic Energy	-587.64774460	Eh
One Electron Energy	-936.42862380	Eh
Two Electron Energy	348.78087920	Eh
Potential Energy	-760.51527301	Eh
Kinetic Energy	379.08830828	Eh
Virial Ratio	2.00616916

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54240	0.00767	0.55007
y	-0.34496	-0.01127	-0.35623
z	0.32336	0.00509	0.32846
μ [Debye]			1.86327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42696473	Eh
Dispersion correction	-0.00398992	Eh
Final Single Point Energy	-381.39503749	Eh
CPCM Dielectric	-0.04626214	Eh
Nuclear Repulsion	206.22077987	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF10_orca
O	-0.461363	0.821110	2.082083
H	-0.834833	-0.007318	1.695555
H	0.076094	0.525519	2.823028
H	-1.153343	-1.486481	0.097464
O	-0.582925	-1.608877	-1.501994
H	0.067474	-0.883168	-1.659044
O	1.193321	0.364577	-1.931793
H	2.057085	-0.057867	-1.956292
H	-1.337900	-1.384369	-2.054114
H	1.208507	0.919371	-1.115404
O	-1.494654	-1.413863	1.020851
H	-1.084996	-2.146232	1.491103
O	1.232066	1.882255	0.285181
H	0.817885	2.712080	0.029653
H	0.612758	1.486803	0.944544

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	0.987510
O1	H3	0.961891
H4	O11	0.987122
O5	H6	0.987085
O5	H9	0.961888
O7	H10	0.987177
O7	H8	0.961846
O11	H12	0.961936
O13	H15	0.987261
O13	H14	0.962003

Solvation input


CPCM Dielectric	-0.04629090Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42698157	Eh
Nuclear Repulsion	206.22843189	Eh
Electronic Energy	-587.65541346	Eh
One Electron Energy	-936.44154528	Eh
Two Electron Energy	348.78613182	Eh
Potential Energy	-760.51561101	Eh
Kinetic Energy	379.08862944	Eh
Virial Ratio	2.00616835

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54589	0.00797	0.55387
y	-0.34299	-0.01104	-0.35403
z	0.32282	0.00513	0.32795
μ [Debye]			1.86723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42698157	Eh
Dispersion correction	-0.00399061	Eh
Final Single Point Energy	-381.39505226	Eh
CPCM Dielectric	-0.0462909	Eh
Nuclear Repulsion	206.22843189	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF10_orca
O	-0.461363	0.821110	2.082083
H	-0.834833	-0.007318	1.695555
H	0.076094	0.525519	2.823028
H	-1.153343	-1.486481	0.097464
O	-0.582925	-1.608877	-1.501994
H	0.067474	-0.883168	-1.659044
O	1.193321	0.364577	-1.931793
H	2.057085	-0.057867	-1.956292
H	-1.337900	-1.384369	-2.054114
H	1.208507	0.919371	-1.115404
O	-1.494654	-1.413863	1.020851
H	-1.084996	-2.146232	1.491103
O	1.232066	1.882255	0.285181
H	0.817885	2.712080	0.029653
H	0.612758	1.486803	0.944544

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	0.987510
O1	H3	0.961891
H4	O11	0.987122
O5	H6	0.987085
O5	H9	0.961888
O7	H10	0.987177
O7	H8	0.961846
O11	H12	0.961936
O13	H15	0.987261
O13	H14	0.962003

Solvation input


CPCM Dielectric	-0.04628781Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42696870	Eh
Nuclear Repulsion	206.22843189	Eh
Electronic Energy	-587.65540059	Eh
One Electron Energy	-936.44147623	Eh
Two Electron Energy	348.78607564	Eh
Potential Energy	-760.51539403	Eh
Kinetic Energy	379.08842533	Eh
Virial Ratio	2.00616886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54589	0.00786	0.55376
y	-0.34299	-0.01105	-0.35403
z	0.32282	0.00514	0.32796
μ [Debye]			1.86704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.4269687	Eh
Dispersion correction	-0.00399061	Eh
Final Single Point Energy	-381.39503938	Eh
CPCM Dielectric	-0.04628781	Eh
Nuclear Repulsion	206.22843189	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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