/9H2O/9Agua-solo/water CONF140

Title:	/9H2O/9Agua-solo/water CONF140_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497150
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/water CONF140_orca
O	2.331941	-0.303093	2.787987
H	1.991216	-0.578511	3.644367
H	1.733055	0.421391	2.509072
H	-0.551889	-1.641514	0.691004
H	-2.217084	1.582214	1.024528
H	-1.277878	0.517796	-2.245317
O	0.970809	1.700315	-0.800586
H	0.091713	1.688212	-1.265532
O	0.450037	1.464952	1.886523
H	-0.202624	0.753740	1.861501
H	1.440084	2.471302	-1.135345
H	0.660626	1.617588	0.940529
O	-2.718601	1.003832	0.434600
H	-2.288286	0.127993	0.528131
O	-1.493236	-1.476393	0.434108
H	-1.996721	-2.208026	0.804381
O	-1.403612	1.450610	-1.977007
H	-1.949706	1.380809	-1.166843
O	1.797194	-0.793221	-1.499788
H	1.614540	0.145330	-1.273099
H	2.675861	-0.806910	-1.891242
O	1.103973	-2.005419	0.897272
H	1.447989	-1.643638	0.057912
H	1.528245	-1.463348	1.590139
O	-0.906776	-1.282495	-2.365537
H	-1.214869	-1.466763	-1.460814
H	0.055283	-1.205112	-2.261568

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	0.980477
O1	H2	0.961944
H4	O15	0.989644
H5	O13	0.966468
H6	O17	0.978745
O7	H8	0.994551
O7	H11	0.962654
O9	H12	0.981096
O9	H10	0.965616
O13	H14	0.980313
O15	H16	0.962230
O17	H18	0.979519
O19	H21	0.962018
O19	H20	0.982664
O22	H24	0.976684
O22	H23	0.976605
O25	H27	0.970750
O25	H26	0.973345

Solvation input


CPCM Dielectric	-0.07886910Eh
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	-686.59157181	Eh
Nuclear Repulsion	609.36073838	Eh
Electronic Energy	-1295.95231019	Eh
One Electron Energy	-2160.04823355	Eh
Two Electron Energy	864.09592336	Eh
Potential Energy	-1368.83637933	Eh
Kinetic Energy	682.24480752	Eh
Virial Ratio	2.00637127

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.06217	0.15376	1.21593
y	0.14515	0.13220	0.27735
z	1.12923	0.02296	1.15219
μ [Debye]			4.31579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59157181	Eh
Dispersion correction	-0.01080494	Eh
Final Single Point Energy	-686.52309854	Eh
CPCM Dielectric	-0.0788691	Eh
Nuclear Repulsion	609.36073838	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF140_orca
O	2.329961	-0.307679	2.785123
H	1.990797	-0.584088	3.641746
H	1.728385	0.415931	2.508394
H	-0.549071	-1.642462	0.690732
H	-2.218895	1.579329	1.024283
H	-1.276625	0.518365	-2.243040
O	0.970862	1.698960	-0.801668
H	0.092007	1.688117	-1.266637
O	0.448808	1.469844	1.884809
H	-0.217159	0.773902	1.864316
H	1.441480	2.469110	-1.136358
H	0.660629	1.614588	0.938395
O	-2.717890	1.002018	0.437605
H	-2.284755	0.129199	0.530539
O	-1.490585	-1.476145	0.434876
H	-1.994102	-2.208423	0.803783
O	-1.404358	1.451435	-1.975964
H	-1.948264	1.380866	-1.164410
O	1.798722	-0.794437	-1.501340
H	1.615967	0.143260	-1.271925
H	2.677252	-0.806673	-1.892919
O	1.105449	-2.004933	0.897171
H	1.449511	-1.644863	0.056800
H	1.528438	-1.459755	1.588450
O	-0.907046	-1.281639	-2.363935
H	-1.213529	-1.466542	-1.458825
H	0.055287	-1.205640	-2.260632

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	0.980859
O1	H2	0.961892
H4	O15	0.989733
H5	O13	0.962536
H6	O17	0.978910
O7	H8	0.994334
O7	H11	0.962616
O9	H12	0.980570
O9	H10	0.963466
O13	H14	0.978803
O15	H16	0.962212
O17	H18	0.979507
O19	H21	0.961925
O19	H20	0.982500
O22	H24	0.976732
O22	H23	0.976858
O25	H27	0.970841
O25	H26	0.973317

Solvation input


CPCM Dielectric	-0.07898711Eh
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	-686.59159714	Eh
Nuclear Repulsion	609.46419008	Eh
Electronic Energy	-1296.05578722	Eh
One Electron Energy	-2160.24659471	Eh
Two Electron Energy	864.19080749	Eh
Potential Energy	-1368.85380311	Eh
Kinetic Energy	682.26220597	Eh
Virial Ratio	2.00634564

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05669	0.15642	1.21311
y	0.14930	0.13329	0.28260
z	1.13146	0.02480	1.15626
μ [Debye]			4.31987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59159714	Eh
Dispersion correction	-0.01080657	Eh
Final Single Point Energy	-686.52313347	Eh
CPCM Dielectric	-0.07898711	Eh
Nuclear Repulsion	609.46419008	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF140_orca
O	2.321273	-0.313747	2.777536
H	1.983254	-0.590384	3.634620
H	1.721736	0.413225	2.504937
H	-0.543158	-1.641527	0.690920
H	-2.224788	1.579314	1.025969
H	-1.278179	0.517500	-2.240742
O	0.973587	1.695619	-0.800782
H	0.094258	1.686043	-1.264533
O	0.444442	1.481212	1.885715
H	-0.223881	0.789495	1.869932
H	1.445080	2.464781	-1.136451
H	0.655427	1.621886	0.938717
O	-2.718210	1.000846	0.438783
H	-2.284318	0.129890	0.535624
O	-1.485405	-1.475664	0.436446
H	-1.987684	-2.209183	0.804513
O	-1.402423	1.451254	-1.973773
H	-1.948193	1.381976	-1.163525
O	1.802394	-0.797445	-1.503389
H	1.617465	0.140540	-1.277689
H	2.680360	-0.808731	-1.896163
O	1.107448	-2.006268	0.894874
H	1.452614	-1.645931	0.055031
H	1.532362	-1.462539	1.586767
O	-0.907219	-1.281051	-2.360929
H	-1.212225	-1.464226	-1.454820
H	0.055242	-1.205229	-2.258239

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	0.980940
O1	H2	0.961966
H4	O15	0.989998
H5	O13	0.960665
H6	O17	0.979084
O7	H8	0.994171
O7	H11	0.962595
O9	H12	0.980362
O9	H10	0.961965
O13	H14	0.977857
O15	H16	0.962189
O17	H18	0.979370
O19	H21	0.961885
O19	H20	0.982321
O22	H24	0.977194
O22	H23	0.976892
O25	H27	0.970889
O25	H26	0.973455

Solvation input


CPCM Dielectric	-0.07889966Eh
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	-686.59165512	Eh
Nuclear Repulsion	609.59333452	Eh
Electronic Energy	-1296.18498965	Eh
One Electron Energy	-2160.51607617	Eh
Two Electron Energy	864.33108652	Eh
Potential Energy	-1368.86089174	Eh
Kinetic Energy	682.26923661	Eh
Virial Ratio	2.00633536

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05177	0.16211	1.21388
y	0.15598	0.13526	0.29123
z	1.13693	0.03126	1.16819
μ [Debye]			4.34564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59165512	Eh
Dispersion correction	-0.01080518	Eh
Final Single Point Energy	-686.52316693	Eh
CPCM Dielectric	-0.07889966	Eh
Nuclear Repulsion	609.59333452	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF140_orca
O	2.307881	-0.322338	2.766365
H	1.970444	-0.601029	3.623144
H	1.711549	0.409173	2.499685
H	-0.532803	-1.643592	0.691271
H	-2.235436	1.582320	1.027879
H	-1.276181	0.517965	-2.236695
O	0.976658	1.690642	-0.800522
H	0.097041	1.682560	-1.263547
O	0.441367	1.498063	1.887640
H	-0.240136	0.819510	1.879833
H	1.449629	2.458426	-1.137232
H	0.652327	1.629595	0.939389
O	-2.722542	0.998330	0.441997
H	-2.281880	0.131655	0.540747
O	-1.475968	-1.475025	0.439864
H	-1.978055	-2.210165	0.804893
O	-1.402046	1.451847	-1.970259
H	-1.947121	1.381217	-1.159838
O	1.806672	-0.801396	-1.509437
H	1.623121	0.135111	-1.277109
H	2.684564	-0.811016	-1.902437
O	1.112737	-2.009899	0.890449
H	1.457666	-1.650327	0.050124
H	1.535760	-1.462514	1.581948
O	-0.908824	-1.279051	-2.355144
H	-1.209506	-1.462348	-1.447305
H	0.054311	-1.206037	-2.256380

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	0.980734
O1	H2	0.962082
H4	O15	0.990546
H5	O13	0.959987
H6	O17	0.979268
O7	H8	0.994074
O7	H11	0.962584
O9	H12	0.980298
O9	H10	0.961739
O13	H14	0.977272
O15	H16	0.962169
O17	H18	0.979223
O19	H21	0.961892
O19	H20	0.982198
O22	H24	0.978136
O22	H23	0.976941
O25	H27	0.970935
O25	H26	0.973745

Solvation input


CPCM Dielectric	-0.07902901Eh
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	-686.59173390	Eh
Nuclear Repulsion	609.66387741	Eh
Electronic Energy	-1296.25561130	Eh
One Electron Energy	-2160.67058904	Eh
Two Electron Energy	864.41497773	Eh
Potential Energy	-1368.86277528	Eh
Kinetic Energy	682.27104138	Eh
Virial Ratio	2.00633281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05162	0.16941	1.22103
y	0.16494	0.13891	0.30385
z	1.14571	0.04129	1.18700
μ [Debye]			4.39680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5917339	Eh
Dispersion correction	-0.01080108	Eh
Final Single Point Energy	-686.52321112	Eh
CPCM Dielectric	-0.07902901	Eh
Nuclear Repulsion	609.66387741	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF140_orca
O	2.273814	-0.341542	2.740085
H	1.938206	-0.628032	3.595309
H	1.687355	0.403539	2.490369
H	-0.505951	-1.648657	0.690922
H	-2.271934	1.593920	1.031941
H	-1.275321	0.515905	-2.226635
O	0.985036	1.677860	-0.798293
H	0.103023	1.675162	-1.256487
O	0.440699	1.537871	1.894574
H	-0.279628	0.896542	1.909214
H	1.460739	2.442748	-1.137766
H	0.648871	1.643346	0.942121
O	-2.735572	0.991430	0.444233
H	-2.275414	0.136500	0.554555
O	-1.452161	-1.471882	0.450646
H	-1.952778	-2.213665	0.804329
O	-1.398505	1.451243	-1.962697
H	-1.945310	1.383000	-1.153602
O	1.818990	-0.811551	-1.522639
H	1.632582	0.123215	-1.286384
H	2.695581	-0.816100	-1.918776
O	1.126470	-2.021406	0.878384
H	1.471320	-1.665169	0.036726
H	1.543360	-1.463782	1.568888
O	-0.912578	-1.276359	-2.339892
H	-1.201924	-1.454488	-1.426413
H	0.052185	-1.207920	-2.253466

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	0.980529
O1	H2	0.962350
H4	O15	0.992117
H5	O13	0.960914
H6	O17	0.979640
O7	H8	0.993930
O7	H11	0.962595
O9	H12	0.980626
O9	H10	0.964566
O13	H14	0.977150
O15	H16	0.962264
O17	H18	0.978922
O19	H21	0.961955
O19	H20	0.982014
O22	H24	0.980580
O22	H23	0.976839
O25	H27	0.971041
O25	H26	0.974626

Solvation input


CPCM Dielectric	-0.07925135Eh
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	-686.59184721	Eh
Nuclear Repulsion	609.72617802	Eh
Electronic Energy	-1296.31802523	Eh
One Electron Energy	-2160.85449187	Eh
Two Electron Energy	864.53646664	Eh
Potential Energy	-1368.84747939	Eh
Kinetic Energy	682.25563218	Eh
Virial Ratio	2.00635570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02595	0.18177	1.20771
y	0.20371	0.15053	0.35424
z	1.16201	0.06316	1.22517
μ [Debye]			4.46454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59184721	Eh
Dispersion correction	-0.01078419	Eh
Final Single Point Energy	-686.52325669	Eh
CPCM Dielectric	-0.07925135	Eh
Nuclear Repulsion	609.72617802	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF140_orca
O	2.280351	-0.333863	2.747415
H	1.942197	-0.621982	3.600953
H	1.691148	0.407185	2.492714
H	-0.510080	-1.648336	0.690787
H	-2.270326	1.593999	1.030936
H	-1.274449	0.516311	-2.228939
O	0.982994	1.680041	-0.797246
H	0.102338	1.675333	-1.258187
O	0.443407	1.528390	1.895218
H	-0.265254	0.877445	1.902751
H	1.458109	2.445525	-1.136249
H	0.652326	1.640409	0.944027
O	-2.735578	0.993185	0.441578
H	-2.277259	0.136672	0.551125
O	-1.455811	-1.470597	0.450304
H	-1.957303	-2.212127	0.803221
O	-1.398965	1.451101	-1.964220
H	-1.946730	1.382296	-1.155726
O	1.816096	-0.809185	-1.521675
H	1.630955	0.125419	-1.283104
H	2.692946	-0.814299	-1.917194
O	1.125078	-2.021338	0.879171
H	1.469334	-1.664698	0.037542
H	1.540372	-1.463368	1.569711
O	-0.913153	-1.277324	-2.341483
H	-1.203095	-1.455533	-1.428427
H	0.051517	-1.208938	-2.255748

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	0.980400
O1	H2	0.962231
H4	O15	0.991882
H5	O13	0.961655
H6	O17	0.979496
O7	H8	0.994004
O7	H11	0.962613
O9	H12	0.980286
O9	H10	0.962282
O13	H14	0.977584
O15	H16	0.962243
O17	H18	0.979001
O19	H21	0.961939
O19	H20	0.982180
O22	H24	0.980125
O22	H23	0.976752
O25	H27	0.970884
O25	H26	0.974421

Solvation input


CPCM Dielectric	-0.07921681Eh
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	-686.59183479	Eh
Nuclear Repulsion	609.66660202	Eh
Electronic Energy	-1296.25843680	Eh
One Electron Energy	-2160.72448345	Eh
Two Electron Energy	864.46604664	Eh
Potential Energy	-1368.85861993	Eh
Kinetic Energy	682.26678514	Eh
Virial Ratio	2.00633924

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03039	0.17602	1.20641
y	0.19185	0.14806	0.33991
z	1.15038	0.05757	1.20795
μ [Debye]			4.42455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59183479	Eh
Dispersion correction	-0.01078614	Eh
Final Single Point Energy	-686.52327644	Eh
CPCM Dielectric	-0.07921681	Eh
Nuclear Repulsion	609.66660202	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF140_orca
O	2.280351	-0.333863	2.747415
H	1.942197	-0.621982	3.600953
H	1.691148	0.407185	2.492714
H	-0.510080	-1.648336	0.690787
H	-2.270326	1.593999	1.030936
H	-1.274449	0.516311	-2.228939
O	0.982994	1.680041	-0.797246
H	0.102338	1.675333	-1.258187
O	0.443407	1.528390	1.895218
H	-0.265254	0.877445	1.902751
H	1.458109	2.445525	-1.136249
H	0.652326	1.640409	0.944027
O	-2.735578	0.993185	0.441578
H	-2.277259	0.136672	0.551125
O	-1.455811	-1.470597	0.450304
H	-1.957303	-2.212127	0.803221
O	-1.398965	1.451101	-1.964220
H	-1.946730	1.382296	-1.155726
O	1.816096	-0.809185	-1.521675
H	1.630955	0.125419	-1.283104
H	2.692946	-0.814299	-1.917194
O	1.125078	-2.021338	0.879171
H	1.469334	-1.664698	0.037542
H	1.540372	-1.463368	1.569711
O	-0.913153	-1.277324	-2.341483
H	-1.203095	-1.455533	-1.428427
H	0.051517	-1.208938	-2.255748

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	0.980400
O1	H2	0.962231
H4	O15	0.991882
H5	O13	0.961655
H6	O17	0.979496
O7	H8	0.994004
O7	H11	0.962613
O9	H12	0.980286
O9	H10	0.962282
O13	H14	0.977584
O15	H16	0.962243
O17	H18	0.979001
O19	H21	0.961939
O19	H20	0.982180
O22	H24	0.980125
O22	H23	0.976752
O25	H27	0.970884
O25	H26	0.974421

Solvation input


CPCM Dielectric	-0.07921587Eh
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	-686.59178938	Eh
Nuclear Repulsion	609.66660202	Eh
Electronic Energy	-1296.25839140	Eh
One Electron Energy	-2160.72176203	Eh
Two Electron Energy	864.46337063	Eh
Potential Energy	-1368.85561365	Eh
Kinetic Energy	682.26382427	Eh
Virial Ratio	2.00634354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03039	0.17557	1.20596
y	0.19185	0.14809	0.33994
z	1.15038	0.05745	1.20783
μ [Debye]			4.42357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59178938	Eh
Dispersion correction	-0.01078614	Eh
Final Single Point Energy	-686.52323103	Eh
CPCM Dielectric	-0.07921587	Eh
Nuclear Repulsion	609.66660202	Eh

Report data

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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