/9H2O/9Agua-solo/water CONF70

Title:	/9H2O/9Agua-solo/water CONF70_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497277
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 )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF70_orca
O	0.504615	-1.529548	-1.246867
H	0.694325	-1.086507	-2.095812
H	-0.343976	-1.134695	-0.967983
H	-2.909059	-2.583347	1.267895
H	0.290961	-2.108639	1.743048
H	1.104232	0.855261	-2.933004
O	-0.937526	2.098628	0.297401
H	-0.240042	2.228548	-0.371079
O	1.201330	2.060677	-1.551831
H	1.671421	1.438872	-0.942060
H	-0.457381	1.751764	1.073494
H	1.791105	2.812789	-1.663343
O	-0.184235	-1.741509	2.495135
H	-1.130047	-1.765089	2.220569
O	-2.756370	-1.698600	1.612784
H	-2.540973	-1.163088	0.818504
O	1.054098	0.074714	-3.517264
H	1.972145	-0.127644	-3.721245
O	2.222882	0.194459	0.096499
H	1.664851	-0.503600	-0.309162
H	1.747591	0.434943	0.914606
O	-1.890423	-0.264957	-0.521130
H	-1.591881	0.638963	-0.243168
H	-2.467714	-0.130073	-1.279613
O	0.562342	0.819936	2.262617
H	0.258390	-0.108167	2.415263
H	0.892843	1.136651	3.109036

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	0.976208
O1	H3	0.976623
H4	O15	0.961790
H5	O13	0.962409
H6	O17	0.976282
O7	H11	0.976306
O7	H8	0.974797
O9	H10	0.989670
O9	H12	0.962259
O13	H14	0.985141
O15	H16	0.981860
O17	H18	0.961960
O19	H21	0.976234
O19	H20	0.981451
O22	H23	0.991696
O22	H24	0.962681
O25	H27	0.962270
O25	H26	0.988465

Solvation input


CPCM Dielectric	-0.07208841Eh
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	-686.59146499	Eh
Nuclear Repulsion	603.73958556	Eh
Electronic Energy	-1290.33105055	Eh
One Electron Energy	-2149.54417395	Eh
Two Electron Energy	859.21312340	Eh
Potential Energy	-1368.86732712	Eh
Kinetic Energy	682.27586213	Eh
Virial Ratio	2.00632530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71031	-0.20683	0.50348
y	0.46557	0.12572	0.59130
z	-0.68149	0.11860	-0.56288
μ [Debye]			2.43796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59146499	Eh
Dispersion correction	-0.01059714	Eh
Final Single Point Energy	-686.5225017	Eh
CPCM Dielectric	-0.07208841	Eh
Nuclear Repulsion	603.73958556	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF70_orca
O	0.505753	-1.529638	-1.248620
H	0.695853	-1.084090	-2.096121
H	-0.342850	-1.135402	-0.969712
H	-2.912584	-2.583007	1.273069
H	0.290614	-2.107317	1.741153
H	1.103967	0.855141	-2.933871
O	-0.938421	2.098259	0.296382
H	-0.239610	2.226759	-0.371264
O	1.202293	2.059788	-1.551779
H	1.672091	1.438086	-0.941335
H	-0.458266	1.752020	1.072888
H	1.791637	2.812627	-1.661062
O	-0.183237	-1.743406	2.496121
H	-1.129225	-1.763251	2.222370
O	-2.755772	-1.696798	1.613695
H	-2.541036	-1.164464	0.817124
O	1.054032	0.075511	-3.519610
H	1.972435	-0.126460	-3.721896
O	2.223728	0.193991	0.097843
H	1.665274	-0.502825	-0.308825
H	1.746227	0.435573	0.914186
O	-1.889727	-0.265271	-0.522610
H	-1.592349	0.638900	-0.244318
H	-2.469913	-0.131196	-1.278739
O	0.560728	0.820296	2.263697
H	0.257035	-0.108583	2.415562
H	0.894827	1.135509	3.108980

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	0.976171
O1	H3	0.976391
H4	O15	0.962280
H5	O13	0.962779
H6	O17	0.976425
O7	H11	0.976418
O7	H8	0.974987
O9	H10	0.989882
O9	H12	0.962307
O13	H14	0.985001
O15	H16	0.981843
O17	H18	0.961861
O19	H21	0.976107
O19	H20	0.981225
O22	H23	0.991668
O22	H24	0.962457
O25	H27	0.962021
O25	H26	0.988994

Solvation input


CPCM Dielectric	-0.07221740Eh
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	-686.59140864	Eh
Nuclear Repulsion	603.63155797	Eh
Electronic Energy	-1290.22296661	Eh
One Electron Energy	-2149.31891596	Eh
Two Electron Energy	859.09594935	Eh
Potential Energy	-1368.86432378	Eh
Kinetic Energy	682.27291514	Eh
Virial Ratio	2.00632957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70365	-0.20659	0.49706
y	0.46825	0.12603	0.59428
z	-0.67592	0.11868	-0.55724
μ [Debye]			2.42573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59140864	Eh
Dispersion correction	-0.01059505	Eh
Final Single Point Energy	-686.52247695	Eh
CPCM Dielectric	-0.0722174	Eh
Nuclear Repulsion	603.63155797	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF70_orca
O	0.507325	-1.528809	-1.249900
H	0.696045	-1.084427	-2.098301
H	-0.341494	-1.135027	-0.971690
H	-2.913043	-2.582017	1.272930
H	0.292135	-2.108644	1.743601
H	1.104956	0.856710	-2.935677
O	-0.939710	2.097143	0.295471
H	-0.240189	2.226206	-0.371593
O	1.202638	2.059717	-1.550871
H	1.672840	1.437529	-0.941049
H	-0.458402	1.751178	1.071441
H	1.792718	2.812082	-1.659800
O	-0.183722	-1.742777	2.496697
H	-1.128981	-1.765132	2.221367
O	-2.757835	-1.696308	1.616129
H	-2.543077	-1.160028	0.822179
O	1.053423	0.076443	-3.520558
H	1.971609	-0.124622	-3.724563
O	2.224631	0.194569	0.098418
H	1.667151	-0.503030	-0.307663
H	1.747417	0.433854	0.915479
O	-1.890743	-0.266341	-0.522766
H	-1.592269	0.638075	-0.246436
H	-2.470774	-0.133860	-1.279082
O	0.560645	0.820546	2.264193
H	0.256336	-0.108484	2.415931
H	0.893874	1.136222	3.109436

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	0.976153
O1	H3	0.976196
H4	O15	0.962474
H5	O13	0.963043
H6	O17	0.976503
O7	H11	0.976462
O7	H8	0.975172
O9	H10	0.989995
O9	H12	0.962348
O13	H14	0.984795
O15	H16	0.981873
O17	H18	0.961827
O19	H21	0.976002
O19	H20	0.980984
O22	H23	0.991672
O22	H24	0.962289
O25	H27	0.961836
O25	H26	0.989305

Solvation input


CPCM Dielectric	-0.07214837Eh
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	-686.59142971	Eh
Nuclear Repulsion	603.51947353	Eh
Electronic Energy	-1290.11090324	Eh
One Electron Energy	-2149.10121097	Eh
Two Electron Energy	858.99030773	Eh
Potential Energy	-1368.86435229	Eh
Kinetic Energy	682.27292258	Eh
Virial Ratio	2.00632959

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71046	-0.20538	0.50508
y	0.46464	0.12464	0.58928
z	-0.68014	0.11870	-0.56143
μ [Debye]			2.43477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59142971	Eh
Dispersion correction	-0.01058994	Eh
Final Single Point Energy	-686.5225372	Eh
CPCM Dielectric	-0.07214837	Eh
Nuclear Repulsion	603.51947353	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF70_orca
O	0.508257	-1.528810	-1.251779
H	0.697108	-1.083534	-2.099724
H	-0.340285	-1.134807	-0.973017
H	-2.915142	-2.581043	1.278481
H	0.290824	-2.108684	1.742520
H	1.104441	0.857683	-2.936624
O	-0.940217	2.096388	0.294347
H	-0.240252	2.224982	-0.372343
O	1.203399	2.059138	-1.550171
H	1.673718	1.437348	-0.940094
H	-0.459238	1.750359	1.070465
H	1.793282	2.811695	-1.658876
O	-0.183262	-1.743003	2.496661
H	-1.129055	-1.764258	2.223079
O	-2.758593	-1.694083	1.617351
H	-2.543117	-1.161896	0.821014
O	1.053486	0.078007	-3.522275
H	1.972051	-0.123042	-3.724891
O	2.225408	0.194122	0.099076
H	1.667635	-0.503292	-0.306925
H	1.747855	0.434216	0.915754
O	-1.890965	-0.267265	-0.523816
H	-1.593843	0.636891	-0.245128
H	-2.471021	-0.133976	-1.280024
O	0.559813	0.820089	2.264319
H	0.257691	-0.109346	2.416916
H	0.893528	1.136897	3.109045

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	0.976190
O1	H3	0.976202
H4	O15	0.962309
H5	O13	0.962917
H6	O17	0.976462
O7	H11	0.976440
O7	H8	0.975173
O9	H10	0.989958
O9	H12	0.962352
O13	H14	0.984796
O15	H16	0.981736
O17	H18	0.961892
O19	H21	0.976046
O19	H20	0.980986
O22	H23	0.991689
O22	H24	0.962331
O25	H27	0.961923
O25	H26	0.989148

Solvation input


CPCM Dielectric	-0.07216805Eh
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	-686.59138820	Eh
Nuclear Repulsion	603.45619362	Eh
Electronic Energy	-1290.04758182	Eh
One Electron Energy	-2148.97422858	Eh
Two Electron Energy	858.92664677	Eh
Potential Energy	-1368.86433543	Eh
Kinetic Energy	682.27294723	Eh
Virial Ratio	2.00632949

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70878	-0.20477	0.50400
y	0.46365	0.12441	0.58805
z	-0.67238	0.11901	-0.55337
μ [Debye]			2.41944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5913882	Eh
Dispersion correction	-0.01058749	Eh
Final Single Point Energy	-686.52251909	Eh
CPCM Dielectric	-0.07216805	Eh
Nuclear Repulsion	603.45619362	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF70_orca
O	0.509502	-1.528786	-1.253680
H	0.699232	-1.081433	-2.100377
H	-0.339990	-1.136513	-0.975205
H	-2.918260	-2.578702	1.281667
H	0.290574	-2.106735	1.741670
H	1.104637	0.858498	-2.936998
O	-0.940661	2.095062	0.292871
H	-0.240107	2.223472	-0.373188
O	1.204692	2.058720	-1.549482
H	1.674464	1.436459	-0.939496
H	-0.460581	1.750076	1.069958
H	1.794124	2.811913	-1.656121
O	-0.182299	-1.743729	2.497636
H	-1.128436	-1.763151	2.225124
O	-2.758539	-1.692417	1.620077
H	-2.544017	-1.161099	0.823057
O	1.053714	0.080046	-3.524140
H	1.972340	-0.120824	-3.727008
O	2.226549	0.193704	0.100398
H	1.669366	-0.502974	-0.307873
H	1.746754	0.434280	0.915688
O	-1.891511	-0.269050	-0.523964
H	-1.592747	0.635646	-0.248935
H	-2.473815	-0.137385	-1.278895
O	0.558700	0.819898	2.264728
H	0.254483	-0.108767	2.416622
H	0.895332	1.134587	3.109233

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	0.976226
O1	H3	0.976250
H4	O15	0.962046
H5	O13	0.962739
H6	O17	0.976379
O7	H11	0.976400
O7	H8	0.975141
O9	H10	0.989938
O9	H12	0.962342
O13	H14	0.984792
O15	H16	0.981611
O17	H18	0.961966
O19	H21	0.976103
O19	H20	0.981070
O22	H23	0.991653
O22	H24	0.962463
O25	H27	0.962049
O25	H26	0.988958

Solvation input


CPCM Dielectric	-0.07221533Eh
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	-686.59137178	Eh
Nuclear Repulsion	603.36540908	Eh
Electronic Energy	-1289.95678086	Eh
One Electron Energy	-2148.78648043	Eh
Two Electron Energy	858.82969957	Eh
Potential Energy	-1368.86449775	Eh
Kinetic Energy	682.27312596	Eh
Virial Ratio	2.00632920

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70173	-0.20461	0.49712
y	0.46650	0.12471	0.59121
z	-0.67418	0.11894	-0.55525
μ [Debye]			2.41799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59137178	Eh
Dispersion correction	-0.01058517	Eh
Final Single Point Energy	-686.52252946	Eh
CPCM Dielectric	-0.07221533	Eh
Nuclear Repulsion	603.36540908	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF70_orca
O	0.509502	-1.528786	-1.253680
H	0.699232	-1.081433	-2.100377
H	-0.339990	-1.136513	-0.975205
H	-2.918260	-2.578702	1.281667
H	0.290574	-2.106735	1.741670
H	1.104637	0.858498	-2.936998
O	-0.940661	2.095062	0.292871
H	-0.240107	2.223472	-0.373188
O	1.204692	2.058720	-1.549482
H	1.674464	1.436459	-0.939496
H	-0.460581	1.750076	1.069958
H	1.794124	2.811913	-1.656121
O	-0.182299	-1.743729	2.497636
H	-1.128436	-1.763151	2.225124
O	-2.758539	-1.692417	1.620077
H	-2.544017	-1.161099	0.823057
O	1.053714	0.080046	-3.524140
H	1.972340	-0.120824	-3.727008
O	2.226549	0.193704	0.100398
H	1.669366	-0.502974	-0.307873
H	1.746754	0.434280	0.915688
O	-1.891511	-0.269050	-0.523964
H	-1.592747	0.635646	-0.248935
H	-2.473815	-0.137385	-1.278895
O	0.558700	0.819898	2.264728
H	0.254483	-0.108767	2.416622
H	0.895332	1.134587	3.109233

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	0.976226
O1	H3	0.976250
H4	O15	0.962046
H5	O13	0.962739
H6	O17	0.976379
O7	H11	0.976400
O7	H8	0.975141
O9	H10	0.989938
O9	H12	0.962342
O13	H14	0.984792
O15	H16	0.981611
O17	H18	0.961966
O19	H21	0.976103
O19	H20	0.981070
O22	H23	0.991653
O22	H24	0.962463
O25	H27	0.962049
O25	H26	0.988958

Solvation input


CPCM Dielectric	-0.07220645Eh
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	-686.59137196	Eh
Nuclear Repulsion	603.36540908	Eh
Electronic Energy	-1289.95678104	Eh
One Electron Energy	-2148.78681112	Eh
Two Electron Energy	858.83003008	Eh
Potential Energy	-1368.86463685	Eh
Kinetic Energy	682.27326489	Eh
Virial Ratio	2.00632900

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70173	-0.20432	0.49741
y	0.46650	0.12449	0.59098
z	-0.67418	0.11896	-0.55522
μ [Debye]			2.41798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59137196	Eh
Dispersion correction	-0.01058517	Eh
Final Single Point Energy	-686.52252964	Eh
CPCM Dielectric	-0.07220645	Eh
Nuclear Repulsion	603.36540908	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