/9H2O/9Agua-solo/water CONF154

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF154_orca
O	1.382182	2.755902	1.255586
H	0.492203	2.348456	1.323969
H	1.268238	3.480072	0.631237
H	-0.210563	-1.873858	-2.013399
H	-1.689274	-2.347778	-0.368951
H	-1.334788	1.160966	-0.401836
O	1.427186	-1.459465	0.630388
H	2.143333	-2.036094	0.916220
O	-1.037760	1.500070	1.284369
H	-1.774790	1.934678	1.725195
H	1.860368	-0.621232	0.307348
H	-0.986394	0.583636	1.671837
O	-2.443978	-2.245193	0.251492
H	-2.966542	-1.525708	-0.116340
O	-0.198919	-2.525948	-1.302982
H	0.434761	-2.161931	-0.647990
O	-1.473939	0.898870	-1.338299
H	-1.611523	-0.051326	-1.298002
O	0.954832	0.919206	-2.547978
H	0.067281	0.945215	-2.120841
H	1.078721	1.801267	-2.908945
O	-0.832746	-0.988715	2.152482
H	0.031196	-1.184834	1.737228
H	-1.472134	-1.438207	1.561437
O	2.497379	0.761206	-0.301556
H	1.990439	0.838867	-1.139865
H	2.149713	1.483618	0.262919

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	0.962921
O1	H2	0.981199
H4	O15	0.964391
H5	O13	0.982370
H6	O17	0.982354
O7	H11	0.997314
O7	H8	0.962843
O9	H12	0.996304
O9	H10	0.962510
O13	H14	0.962306
O15	H16	0.981363
O17	H18	0.960950
O19	H21	0.961081
O19	H20	0.985327
O22	H23	0.978414
O22	H24	0.979895
O25	H26	0.982742
O25	H27	0.980501

Solvation input


CPCM Dielectric	-0.08506891Eh
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	-686.59024778	Eh
Nuclear Repulsion	605.27916066	Eh
Electronic Energy	-1291.86940844	Eh
One Electron Energy	-2151.88156517	Eh
Two Electron Energy	860.01215673	Eh
Potential Energy	-1368.87600283	Eh
Kinetic Energy	682.28575505	Eh
Virial Ratio	2.00630893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89748	-0.13197	-1.02945
y	1.75124	0.05699	1.80823
z	-0.87046	0.04983	-0.82063
μ [Debye]			5.68528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59024778	Eh
Dispersion correction	-0.01057267	Eh
Final Single Point Energy	-686.52440307	Eh
CPCM Dielectric	-0.08506891	Eh
Nuclear Repulsion	605.27916066	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF154_orca
O	1.384011	2.754908	1.261043
H	0.493961	2.348173	1.325092
H	1.273331	3.476607	0.634554
H	-0.214208	-1.861725	-2.004566
H	-1.690820	-2.355463	-0.367077
H	-1.341193	1.158395	-0.405419
O	1.429317	-1.462081	0.630708
H	2.145826	-2.036018	0.919195
O	-1.036884	1.501909	1.279784
H	-1.772342	1.937386	1.722633
H	1.860705	-0.622632	0.308429
H	-0.985747	0.585417	1.667273
O	-2.442723	-2.246244	0.255799
H	-2.965621	-1.530205	-0.117442
O	-0.197776	-2.521938	-1.304128
H	0.438875	-2.165134	-0.647639
O	-1.474077	0.898292	-1.343183
H	-1.624741	-0.051103	-1.303587
O	0.954886	0.920108	-2.549770
H	0.068171	0.944947	-2.122536
H	1.078501	1.803993	-2.908393
O	-0.831302	-0.986056	2.150847
H	0.032400	-1.184539	1.736441
H	-1.470835	-1.437748	1.561949
O	2.495548	0.760030	-0.301143
H	1.988503	0.840692	-1.139242
H	2.148885	1.481502	0.265179

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	0.962075
O1	H2	0.980676
H4	O15	0.962686
H5	O13	0.982477
H6	O17	0.982198
O7	H11	0.997313
O7	H8	0.962296
O9	H12	0.996354
O9	H10	0.962629
O13	H14	0.961999
O15	H16	0.981637
O17	H18	0.962091
O19	H21	0.961844
O19	H20	0.984586
O22	H23	0.978319
O22	H24	0.979709
O25	H26	0.982859
O25	H27	0.980519

Solvation input


CPCM Dielectric	-0.08502320Eh
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	-686.59026803	Eh
Nuclear Repulsion	605.25351920	Eh
Electronic Energy	-1291.84378723	Eh
One Electron Energy	-2151.83708372	Eh
Two Electron Energy	859.99329649	Eh
Potential Energy	-1368.88133446	Eh
Kinetic Energy	682.29106643	Eh
Virial Ratio	2.00630113

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91422	-0.13336	-1.04758
y	1.74353	0.05775	1.80129
z	-0.86155	0.04927	-0.81229
μ [Debye]			5.68470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59026803	Eh
Dispersion correction	-0.01056904	Eh
Final Single Point Energy	-686.52444898	Eh
CPCM Dielectric	-0.0850232	Eh
Nuclear Repulsion	605.2535192	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF154_orca
O	1.389208	2.750488	1.272787
H	0.498357	2.345703	1.330820
H	1.282974	3.471479	0.645923
H	-0.219314	-1.848610	-1.993671
H	-1.687286	-2.354036	-0.361114
H	-1.343991	1.157772	-0.418454
O	1.434421	-1.466896	0.634927
H	2.150645	-2.039428	0.925154
O	-1.035821	1.504514	1.268772
H	-1.768824	1.941258	1.714695
H	1.864946	-0.628175	0.309562
H	-0.983570	0.588708	1.657932
O	-2.440834	-2.256034	0.261141
H	-2.968174	-1.542542	-0.110106
O	-0.192283	-2.516321	-1.302705
H	0.443753	-2.159556	-0.645428
O	-1.484282	0.898741	-1.355195
H	-1.643514	-0.050140	-1.313863
O	0.952142	0.923840	-2.550630
H	0.063058	0.945166	-2.129576
H	1.075347	1.809335	-2.907313
O	-0.830683	-0.981786	2.146987
H	0.033898	-1.181103	1.735090
H	-1.468932	-1.435268	1.558124
O	2.492309	0.756890	-0.299737
H	1.984352	0.839251	-1.137219
H	2.147099	1.477662	0.268074

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	0.961287
O1	H2	0.980222
H4	O15	0.961251
H5	O13	0.982161
H6	O17	0.981969
O7	H11	0.997330
O7	H8	0.961770
O9	H12	0.996432
O9	H10	0.962749
O13	H14	0.961760
O15	H16	0.981752
O17	H18	0.963036
O19	H21	0.962551
O19	H20	0.983977
O22	H23	0.978206
O22	H24	0.979677
O25	H26	0.982944
O25	H27	0.980353

Solvation input


CPCM Dielectric	-0.08549805Eh
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	-686.59024566	Eh
Nuclear Repulsion	605.04324226	Eh
Electronic Energy	-1291.63348792	Eh
One Electron Energy	-2151.39563142	Eh
Two Electron Energy	859.76214350	Eh
Potential Energy	-1368.88443242	Eh
Kinetic Energy	682.29418676	Eh
Virial Ratio	2.00629649

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92186	-0.13243	-1.05429
y	1.75679	0.05925	1.81603
z	-0.85239	0.04792	-0.80448
μ [Debye]			5.71576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59024566	Eh
Dispersion correction	-0.0105619	Eh
Final Single Point Energy	-686.52450429	Eh
CPCM Dielectric	-0.08549805	Eh
Nuclear Repulsion	605.04324226	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF154_orca
O	1.395396	2.744938	1.283970
H	0.503099	2.342498	1.337048
H	1.293119	3.467849	0.658452
H	-0.219837	-1.832873	-1.983893
H	-1.686602	-2.363404	-0.354896
H	-1.353594	1.157766	-0.430872
O	1.439501	-1.471455	0.638067
H	2.156776	-2.042076	0.929756
O	-1.034372	1.507075	1.256902
H	-1.765401	1.945261	1.704645
H	1.867547	-0.631480	0.312594
H	-0.982979	0.591711	1.646949
O	-2.438524	-2.260483	0.268217
H	-2.966256	-1.550065	-0.108576
O	-0.189650	-2.509206	-1.301102
H	0.447427	-2.158910	-0.641097
O	-1.495786	0.899092	-1.367217
H	-1.660252	-0.048660	-1.325144
O	0.948428	0.927412	-2.551419
H	0.058032	0.946385	-2.133234
H	1.071052	1.813609	-2.906319
O	-0.828065	-0.976232	2.143836
H	0.036394	-1.179151	1.733618
H	-1.466686	-1.434048	1.558558
O	2.489670	0.753418	-0.299569
H	1.979657	0.838418	-1.135453
H	2.147278	1.472929	0.271339

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	0.961423
O1	H2	0.980290
H4	O15	0.961531
H5	O13	0.981962
H6	O17	0.981770
O7	H11	0.997354
O7	H8	0.961860
O9	H12	0.996328
O9	H10	0.962748
O13	H14	0.961856
O15	H16	0.981927
O17	H18	0.962836
O19	H21	0.962463
O19	H20	0.983892
O22	H23	0.978133
O22	H24	0.979787
O25	H26	0.982874
O25	H27	0.980237

Solvation input


CPCM Dielectric	-0.08549032Eh
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	-686.59025656	Eh
Nuclear Repulsion	604.89899945	Eh
Electronic Energy	-1291.48925601	Eh
One Electron Energy	-2151.11048063	Eh
Two Electron Energy	859.62122462	Eh
Potential Energy	-1368.88357074	Eh
Kinetic Energy	682.29331418	Eh
Virial Ratio	2.00629779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92760	-0.13157	-1.05917
y	1.75348	0.06029	1.81377
z	-0.84060	0.04599	-0.79461
μ [Debye]			5.70803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59025656	Eh
Dispersion correction	-0.01055397	Eh
Final Single Point Energy	-686.52455736	Eh
CPCM Dielectric	-0.08549032	Eh
Nuclear Repulsion	604.89899945	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF154_orca
O	1.405586	2.734096	1.304561
H	0.509286	2.337537	1.343413
H	1.315537	3.462011	0.681669
H	-0.221637	-1.806893	-1.967214
H	-1.680441	-2.369933	-0.346748
H	-1.371913	1.158133	-0.451564
O	1.447258	-1.477967	0.644653
H	2.165635	-2.046764	0.938602
O	-1.032123	1.510387	1.235013
H	-1.760058	1.950572	1.685687
H	1.873021	-0.638004	0.315896
H	-0.980076	0.596668	1.628311
O	-2.431450	-2.269900	0.277583
H	-2.964233	-1.563754	-0.100889
O	-0.183137	-2.499589	-1.299195
H	0.454623	-2.159701	-0.633946
O	-1.515805	0.901043	-1.387653
H	-1.693451	-0.043806	-1.345783
O	0.941744	0.932847	-2.550964
H	0.046268	0.945389	-2.143134
H	1.062845	1.820056	-2.902468
O	-0.824471	-0.966843	2.139319
H	0.040726	-1.174907	1.733252
H	-1.462563	-1.431928	1.558799
O	2.485309	0.747807	-0.299110
H	1.971147	0.838588	-1.131558
H	2.148397	1.464116	0.278944

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	0.962270
O1	H2	0.980878
H4	O15	0.963099
H5	O13	0.981738
H6	O17	0.981358
O7	H11	0.997443
O7	H8	0.962290
O9	H12	0.996130
O9	H10	0.962683
O13	H14	0.962154
O15	H16	0.982251
O17	H18	0.962315
O19	H21	0.961957
O19	H20	0.984053
O22	H23	0.978134
O22	H24	0.980035
O25	H26	0.982636
O25	H27	0.980181

Solvation input


CPCM Dielectric	-0.08570398Eh
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	-686.59027175	Eh
Nuclear Repulsion	604.67257991	Eh
Electronic Energy	-1291.26285167	Eh
One Electron Energy	-2150.66856618	Eh
Two Electron Energy	859.40571452	Eh
Potential Energy	-1368.87993260	Eh
Kinetic Energy	682.28966084	Eh
Virial Ratio	2.00630320

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94282	-0.13019	-1.07301
y	1.75929	0.06210	1.82139
z	-0.82166	0.04302	-0.77864
μ [Debye]			5.72616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59027175	Eh
Dispersion correction	-0.01054044	Eh
Final Single Point Energy	-686.52462829	Eh
CPCM Dielectric	-0.08570398	Eh
Nuclear Repulsion	604.67257991	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF154_orca
O	1.430733	2.698669	1.360084
H	0.521536	2.322960	1.351917
H	1.381441	3.448453	0.754343
H	-0.227870	-1.740039	-1.921799
H	-1.659580	-2.388149	-0.325405
H	-1.409468	1.160918	-0.509688
O	1.466780	-1.495443	0.662527
H	2.189595	-2.056354	0.962994
O	-1.029270	1.518341	1.173155
H	-1.747294	1.965299	1.633115
H	1.884544	-0.654457	0.324532
H	-0.975503	0.609069	1.575842
O	-2.407595	-2.289391	0.302445
H	-2.953617	-1.596758	-0.083807
O	-0.165496	-2.475751	-1.296277
H	0.474035	-2.163216	-0.617986
O	-1.572990	0.907333	-1.443054
H	-1.786607	-0.029841	-1.400098
O	0.919496	0.945000	-2.547900
H	0.011612	0.941878	-2.166598
H	1.038700	1.836214	-2.887913
O	-0.813472	-0.939505	2.129259
H	0.053963	-1.162905	1.735757
H	-1.449261	-1.426853	1.563162
O	2.473957	0.732394	-0.299470
H	1.944730	0.837222	-1.120576
H	2.154734	1.441238	0.297797

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	0.965157
O1	H2	0.983800
H4	O15	0.967699
H5	O13	0.981568
H6	O17	0.980927
O7	H8	0.962997
O7	H11	0.998010
O9	H12	0.995903
O9	H10	0.962753
O13	H14	0.962845
O15	H16	0.983238
O17	H18	0.962171
O19	H20	0.984710
O19	H21	0.961291
O22	H24	0.980919
O22	H23	0.978363
O25	H26	0.982489
O25	H27	0.980352

Solvation input


CPCM Dielectric	-0.08617115Eh
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	-686.59019148	Eh
Nuclear Repulsion	604.18310570	Eh
Electronic Energy	-1290.77329718	Eh
One Electron Energy	-2149.72394934	Eh
Two Electron Energy	858.95065216	Eh
Potential Energy	-1368.85206634	Eh
Kinetic Energy	682.26187486	Eh
Virial Ratio	2.00634407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96437	-0.12930	-1.09366
y	1.78240	0.06602	1.84842
z	-0.76240	0.03591	-0.72648
μ [Debye]			5.76296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59019148	Eh
Dispersion correction	-0.01051192	Eh
Final Single Point Energy	-686.52463472	Eh
CPCM Dielectric	-0.08617115	Eh
Nuclear Repulsion	604.1831057	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF154_orca
O	1.420701	2.709616	1.338462
H	0.516711	2.326442	1.347191
H	1.356294	3.453968	0.730295
H	-0.223073	-1.772475	-1.942338
H	-1.665411	-2.378539	-0.334496
H	-1.395273	1.160039	-0.487057
O	1.458688	-1.487779	0.656308
H	2.179957	-2.051816	0.953516
O	-1.030603	1.514572	1.195338
H	-1.752490	1.959304	1.651181
H	1.879799	-0.647605	0.321060
H	-0.977413	0.603885	1.595281
O	-2.414845	-2.279643	0.291951
H	-2.955903	-1.581293	-0.089719
O	-0.172926	-2.485690	-1.296506
H	0.466466	-2.160346	-0.625581
O	-1.551978	0.905883	-1.421657
H	-1.752127	-0.033840	-1.380257
O	0.926103	0.939329	-2.547616
H	0.023139	0.942827	-2.156331
H	1.046820	1.829153	-2.891292
O	-0.817446	-0.949342	2.134133
H	0.049432	-1.166706	1.736494
H	-1.453561	-1.428285	1.562277
O	2.478782	0.738487	-0.300102
H	1.953774	0.837136	-1.124576
H	2.153529	1.450153	0.290061

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	0.963367
O1	H2	0.981884
H4	O15	0.963478
H5	O13	0.981768
H6	O17	0.981137
O7	H8	0.962652
O7	H11	0.997807
O9	H12	0.996059
O9	H10	0.962653
O13	H14	0.962345
O15	H16	0.982248
O17	H18	0.961693
O19	H20	0.984104
O19	H21	0.961495
O22	H24	0.980331
O22	H23	0.978183
O25	H26	0.982406
O25	H27	0.980077

Solvation input


CPCM Dielectric	-0.08585444Eh
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	-686.59030097	Eh
Nuclear Repulsion	604.55439115	Eh
Electronic Energy	-1291.14469212	Eh
One Electron Energy	-2150.44667582	Eh
Two Electron Energy	859.30198370	Eh
Potential Energy	-1368.87074784	Eh
Kinetic Energy	682.28044687	Eh
Virial Ratio	2.00631684

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95079	-0.12934	-1.08014
y	1.77387	0.06433	1.83820
z	-0.78651	0.03771	-0.74880
μ [Debye]			5.74377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59030097	Eh
Dispersion correction	-0.01052612	Eh
Final Single Point Energy	-686.52469141	Eh
CPCM Dielectric	-0.08585444	Eh
Nuclear Repulsion	604.55439115	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF154_orca
O	1.420194	2.705768	1.338466
H	0.516478	2.323766	1.345030
H	1.356980	3.454470	0.736604
H	-0.225191	-1.773612	-1.941813
H	-1.661986	-2.374969	-0.335541
H	-1.396183	1.158706	-0.486392
O	1.457943	-1.486798	0.656457
H	2.179345	-2.050036	0.954135
O	-1.031466	1.513741	1.192965
H	-1.753120	1.959327	1.648422
H	1.879216	-0.646991	0.320672
H	-0.977437	0.603776	1.594953
O	-2.411679	-2.278005	0.291259
H	-2.953416	-1.579176	-0.087978
O	-0.172835	-2.487828	-1.297957
H	0.466668	-2.162736	-0.627258
O	-1.551331	0.906547	-1.421928
H	-1.753690	-0.032937	-1.382618
O	0.924724	0.938033	-2.546220
H	0.021469	0.941389	-2.156122
H	1.046102	1.828590	-2.888431
O	-0.817139	-0.948053	2.135356
H	0.050116	-1.164538	1.738287
H	-1.452415	-1.426449	1.562436
O	2.479301	0.738870	-0.301086
H	1.952675	0.836149	-1.124672
H	2.153854	1.450365	0.289010

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	0.962699
O1	H2	0.981158
H4	O15	0.963014
H5	O13	0.981998
H6	O17	0.981266
O7	H8	0.962429
O7	H11	0.997747
O9	H12	0.996268
O9	H10	0.962690
O13	H14	0.962113
O15	H16	0.982083
O17	H18	0.961834
O19	H20	0.983899
O19	H21	0.961734
O22	H24	0.980141
O22	H23	0.978090
O25	H26	0.982391
O25	H27	0.979977

Solvation input


CPCM Dielectric	-0.08595581Eh
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	-686.59035330	Eh
Nuclear Repulsion	604.72429469	Eh
Electronic Energy	-1291.31464798	Eh
One Electron Energy	-2150.78853252	Eh
Two Electron Energy	859.47388454	Eh
Potential Energy	-1368.88231041	Eh
Kinetic Energy	682.29195711	Eh
Virial Ratio	2.00629994

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95385	-0.13124	-1.08509
y	1.78171	0.06478	1.84649
z	-0.77900	0.03815	-0.74085
μ [Debye]			5.76031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5903533	Eh
Dispersion correction	-0.01053108	Eh
Final Single Point Energy	-686.52470426	Eh
CPCM Dielectric	-0.08595581	Eh
Nuclear Repulsion	604.72429469	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF154_orca
O	1.420194	2.705768	1.338466
H	0.516478	2.323766	1.345030
H	1.356980	3.454470	0.736604
H	-0.225191	-1.773612	-1.941813
H	-1.661986	-2.374969	-0.335541
H	-1.396183	1.158706	-0.486392
O	1.457943	-1.486798	0.656457
H	2.179345	-2.050036	0.954135
O	-1.031466	1.513741	1.192965
H	-1.753120	1.959327	1.648422
H	1.879216	-0.646991	0.320672
H	-0.977437	0.603776	1.594953
O	-2.411679	-2.278005	0.291259
H	-2.953416	-1.579176	-0.087978
O	-0.172835	-2.487828	-1.297957
H	0.466668	-2.162736	-0.627258
O	-1.551331	0.906547	-1.421928
H	-1.753690	-0.032937	-1.382618
O	0.924724	0.938033	-2.546220
H	0.021469	0.941389	-2.156122
H	1.046102	1.828590	-2.888431
O	-0.817139	-0.948053	2.135356
H	0.050116	-1.164538	1.738287
H	-1.452415	-1.426449	1.562436
O	2.479301	0.738870	-0.301086
H	1.952675	0.836149	-1.124672
H	2.153854	1.450365	0.289010

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	0.962699
O1	H2	0.981158
H4	O15	0.963014
H5	O13	0.981998
H6	O17	0.981266
O7	H8	0.962429
O7	H11	0.997747
O9	H12	0.996268
O9	H10	0.962690
O13	H14	0.962113
O15	H16	0.982083
O17	H18	0.961834
O19	H20	0.983899
O19	H21	0.961734
O22	H24	0.980141
O22	H23	0.978090
O25	H26	0.982391
O25	H27	0.979977

Solvation input


CPCM Dielectric	-0.08595616Eh
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	-686.59032444	Eh
Nuclear Repulsion	604.72429469	Eh
Electronic Energy	-1291.31461913	Eh
One Electron Energy	-2150.78692442	Eh
Two Electron Energy	859.47230530	Eh
Potential Energy	-1368.88044205	Eh
Kinetic Energy	682.29011761	Eh
Virial Ratio	2.00630261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95385	-0.13131	-1.08516
y	1.78171	0.06476	1.84647
z	-0.77900	0.03814	-0.74087
μ [Debye]			5.76036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59032444	Eh
Dispersion correction	-0.01053108	Eh
Final Single Point Energy	-686.5246754	Eh
CPCM Dielectric	-0.08595616	Eh
Nuclear Repulsion	604.72429469	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF154_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497156
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 )
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

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