/9H2O/9Agua-solo/gas CONF15

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF15_orca
O	1.818063	-1.722738	2.270349
H	2.218666	-1.580050	1.389696
H	1.811636	-2.672593	2.398347
H	-3.553803	-0.707587	0.621736
H	-0.847686	0.730175	-3.312716
H	0.721455	-1.893473	-1.008924
O	-2.074395	1.897557	-0.741635
H	-2.589050	1.287785	-0.174659
O	-0.517516	-0.643124	1.380214
H	-0.465809	-1.084833	0.493618
H	-1.398132	2.249505	-0.145014
H	0.197814	-1.066185	1.901295
O	-0.565887	0.575221	-2.409932
H	-1.192864	1.085053	-1.819030
O	-3.152651	0.060687	1.034931
H	-2.302356	-0.256941	1.388767
O	-0.240034	-1.790336	-1.019760
H	-0.408482	-1.061412	-1.646001
O	1.922408	1.128821	-1.095135
H	1.494252	1.552855	-0.328989
H	1.196003	1.025274	-1.731868
O	0.241024	1.880842	0.983750
H	0.461778	2.293855	1.820050
H	-0.031920	0.950020	1.189440
O	2.563153	-1.298061	-0.359691
H	3.419699	-1.517857	-0.730983
H	2.375990	-0.352911	-0.627435

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	0.977953
O1	H3	0.958462
H4	O15	0.960155
H5	O13	0.958353
H6	O17	0.967066
O7	H11	0.968068
O7	H8	0.978853
O9	H10	0.991884
O9	H12	0.980919
O13	H14	1.001096
O15	H16	0.974212
O17	H18	0.975645
O19	H20	0.974732
O19	H21	0.971501
O22	H24	0.991583
O22	H23	0.958493
O25	H26	0.959082
O25	H27	1.000013

Total SCF energy

	Value	Units
Total Energy	-686.55006815	Eh
Nuclear Repulsion	616.64345905	Eh
Electronic Energy	-1303.19352720	Eh
One Electron Energy	-2175.85687043	Eh
Two Electron Energy	872.66334323	Eh
Potential Energy	-1368.92735446	Eh
Kinetic Energy	682.37728631	Eh
Virial Ratio	2.00611507

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93130	-0.16302	0.76828
y	-0.99638	0.19181	-0.80457
z	-0.34031	0.07136	-0.26896
μ [Debye]			2.90914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55006815	Eh
Dispersion correction	-0.01094706	Eh
Final Single Point Energy	-686.47796352	Eh
Nuclear Repulsion	616.64345905	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF15_orca
O	1.818093	-1.722714	2.270251
H	2.218457	-1.579138	1.389664
H	1.812452	-2.672634	2.397673
H	-3.554805	-0.707890	0.623379
H	-0.847532	0.730095	-3.313049
H	0.721743	-1.892714	-1.008739
O	-2.075158	1.897708	-0.741710
H	-2.589822	1.287439	-0.174660
O	-0.518120	-0.643037	1.380467
H	-0.467021	-1.084637	0.493796
H	-1.398063	2.249517	-0.145793
H	0.197329	-1.065987	1.901536
O	-0.566563	0.575236	-2.409957
H	-1.192021	1.088089	-1.820223
O	-3.154187	0.059872	1.034854
H	-2.303547	-0.256833	1.388766
O	-0.239987	-1.790597	-1.019767
H	-0.409270	-1.061608	-1.645596
O	1.923007	1.128097	-1.095447
H	1.494679	1.551425	-0.328788
H	1.196781	1.024859	-1.732456
O	0.238691	1.881270	0.983694
H	0.461649	2.294011	1.819653
H	-0.025371	0.947911	1.188781
O	2.563222	-1.299192	-0.361094
H	3.420373	-1.516332	-0.731329
H	2.376353	-0.352641	-0.623478

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	0.977926
O1	H3	0.958445
H4	O15	0.958783
H5	O13	0.958384
H6	O17	0.967199
O7	H11	0.968165
O7	H8	0.979210
O9	H10	0.991871
O9	H12	0.980952
O13	H14	1.001001
O15	H16	0.974240
O17	H18	0.975573
O19	H20	0.974904
O19	H21	0.971516
O22	H24	0.991438
O22	H23	0.958589
O25	H26	0.958609
O25	H27	0.999862

Total SCF energy

	Value	Units
Total Energy	-686.55004204	Eh
Nuclear Repulsion	616.57585511	Eh
Electronic Energy	-1303.12589715	Eh
One Electron Energy	-2175.71782978	Eh
Two Electron Energy	872.59193263	Eh
Potential Energy	-1368.92936170	Eh
Kinetic Energy	682.37931966	Eh
Virial Ratio	2.00611203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.94421	-0.16485	0.77936
y	-0.99081	0.18947	-0.80134
z	-0.33581	0.07025	-0.26556
μ [Debye]			2.92037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55004204	Eh
Dispersion correction	-0.01094551	Eh
Final Single Point Energy	-686.47796352	Eh
Nuclear Repulsion	616.57585511	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF15_orca
O	1.818730	-1.722401	2.270701
H	2.218996	-1.579275	1.390096
H	1.812913	-2.672296	2.398241
H	-3.555927	-0.708147	0.624986
H	-0.848148	0.730788	-3.313084
H	0.722439	-1.891969	-1.009235
O	-2.075056	1.898367	-0.741667
H	-2.590817	1.288096	-0.175254
O	-0.517681	-0.643485	1.380475
H	-0.467018	-1.085236	0.493916
H	-1.397344	2.248844	-0.145555
H	0.197377	-1.066516	1.901927
O	-0.565893	0.576748	-2.410232
H	-1.193610	1.086044	-1.819933
O	-3.155196	0.059626	1.034586
H	-2.304280	-0.256161	1.388594
O	-0.239424	-1.790278	-1.020188
H	-0.409258	-1.061197	-1.645675
O	1.923985	1.127883	-1.095637
H	1.495802	1.551662	-0.329174
H	1.197935	1.024890	-1.732881
O	0.240989	1.880261	0.983900
H	0.461764	2.293763	1.820102
H	-0.032610	0.950043	1.189839
O	2.564395	-1.298938	-0.360489
H	3.420663	-1.517793	-0.731084
H	2.377627	-0.353755	-0.626849

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	0.977836
O1	H3	0.958437
H4	O15	0.958036
H5	O13	0.958404
H6	O17	0.967286
O7	H11	0.968234
O7	H8	0.979420
O9	H10	0.991815
O9	H12	0.980905
O13	H14	1.000932
O15	H16	0.974218
O17	H18	0.975519
O19	H20	0.974882
O19	H21	0.971512
O22	H24	0.991248
O22	H23	0.958624
O25	H26	0.958349
O25	H27	0.999600

Total SCF energy

	Value	Units
Total Energy	-686.55000797	Eh
Nuclear Repulsion	616.50155454	Eh
Electronic Energy	-1303.05156251	Eh
One Electron Energy	-2175.57012026	Eh
Two Electron Energy	872.51855774	Eh
Potential Energy	-1368.93003818	Eh
Kinetic Energy	682.38003020	Eh
Virial Ratio	2.00611093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92959	-0.16238	0.76721
y	-0.99366	0.19026	-0.80340
z	-0.33620	0.07047	-0.26574
μ [Debye]			2.90330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55000797	Eh
Dispersion correction	-0.01094172	Eh
Final Single Point Energy	-686.47796714	Eh
Nuclear Repulsion	616.50155454	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF15_orca
O	1.818713	-1.722325	2.270883
H	2.219180	-1.579290	1.390359
H	1.813179	-2.672210	2.398555
H	-3.557496	-0.707978	0.625401
H	-0.848201	0.731024	-3.313471
H	0.722458	-1.892252	-1.008859
O	-2.075270	1.898227	-0.741499
H	-2.591089	1.288020	-0.175463
O	-0.518205	-0.643651	1.380650
H	-0.466945	-1.085232	0.494090
H	-1.398086	2.248987	-0.145041
H	0.197048	-1.066255	1.902121
O	-0.566246	0.576606	-2.410607
H	-1.192811	1.087441	-1.820440
O	-3.155244	0.059895	1.034842
H	-2.304975	-0.256934	1.389145
O	-0.239290	-1.790032	-1.020187
H	-0.408419	-1.061188	-1.646090
O	1.924053	1.128162	-1.095561
H	1.495710	1.551627	-0.329108
H	1.198051	1.025096	-1.732797
O	0.239694	1.880521	0.983667
H	0.461455	2.293818	1.819664
H	-0.029332	0.948836	1.189289
O	2.564596	-1.298984	-0.360414
H	3.420936	-1.518378	-0.731122
H	2.377893	-0.353973	-0.627579

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	0.977832
O1	H3	0.958443
H4	O15	0.958685
H5	O13	0.958388
H6	O17	0.967231
O7	H11	0.968180
O7	H8	0.979193
O9	H10	0.991771
O9	H12	0.980874
O13	H14	1.000916
O15	H16	0.974099
O17	H18	0.975486
O19	H20	0.974808
O19	H21	0.971479
O22	H24	0.991308
O22	H23	0.958584
O25	H26	0.958580
O25	H27	0.999640

Total SCF energy

	Value	Units
Total Energy	-686.54999342	Eh
Nuclear Repulsion	616.47201350	Eh
Electronic Energy	-1303.02200692	Eh
One Electron Energy	-2175.51357558	Eh
Two Electron Energy	872.49156866	Eh
Potential Energy	-1368.92925163	Eh
Kinetic Energy	682.37925821	Eh
Virial Ratio	2.00611205

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93470	-0.16326	0.77145
y	-0.99524	0.19047	-0.80477
z	-0.33702	0.07090	-0.26612
μ [Debye]			2.91322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54999342	Eh
Dispersion correction	-0.01094029	Eh
Final Single Point Energy	-686.47796053	Eh
Nuclear Repulsion	616.4720135	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF15_orca
O	1.819224	-1.722186	2.270935
H	2.219338	-1.579063	1.390258
H	1.813727	-2.672090	2.398513
H	-3.558560	-0.708228	0.625889
H	-0.848508	0.731457	-3.313693
H	0.722733	-1.891869	-1.009187
O	-2.075681	1.898141	-0.741326
H	-2.591398	1.288158	-0.175137
O	-0.518658	-0.643899	1.380854
H	-0.467261	-1.085093	0.494151
H	-1.397980	2.248529	-0.145272
H	0.196992	-1.066121	1.902012
O	-0.566118	0.577175	-2.410942
H	-1.192924	1.087397	-1.820564
O	-3.156526	0.059821	1.035534
H	-2.305889	-0.256479	1.389276
O	-0.239017	-1.789992	-1.020388
H	-0.408513	-1.060932	-1.645920
O	1.924848	1.127583	-1.096190
H	1.496774	1.551147	-0.329646
H	1.198718	1.025103	-1.733333
O	0.240524	1.880053	0.983249
H	0.461258	2.293698	1.819330
H	-0.030052	0.948852	1.189074
O	2.564493	-1.300344	-0.361716
H	3.421804	-1.517458	-0.731702
H	2.378011	-0.353769	-0.623632

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	0.977838
O1	H3	0.958449
H4	O15	0.958822
H5	O13	0.958387
H6	O17	0.967196
O7	H11	0.968158
O7	H8	0.979088
O9	H10	0.991734
O9	H12	0.980832
O13	H14	1.000879
O15	H16	0.974044
O17	H18	0.975473
O19	H20	0.974804
O19	H21	0.971452
O22	H24	0.991318
O22	H23	0.958570
O25	H26	0.958650
O25	H27	0.999690

Total SCF energy

	Value	Units
Total Energy	-686.54998202	Eh
Nuclear Repulsion	616.40285079	Eh
Electronic Energy	-1302.95283281	Eh
One Electron Energy	-2175.37247839	Eh
Two Electron Energy	872.41964558	Eh
Potential Energy	-1368.92874474	Eh
Kinetic Energy	682.37876272	Eh
Virial Ratio	2.00611276

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93399	-0.16271	0.77128
y	-0.99006	0.18941	-0.80065
z	-0.33261	0.06975	-0.26286
μ [Debye]			2.90368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54998202	Eh
Dispersion correction	-0.01093877	Eh
Final Single Point Energy	-686.47796922	Eh
Nuclear Repulsion	616.40285079	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF15_orca
O	1.819246	-1.721957	2.271154
H	2.219547	-1.578989	1.390579
H	1.813856	-2.671844	2.398879
H	-3.559173	-0.708096	0.626510
H	-0.848464	0.731638	-3.313737
H	0.723140	-1.891495	-1.009338
O	-2.075829	1.898231	-0.741325
H	-2.591699	1.288202	-0.175198
O	-0.518733	-0.643930	1.380886
H	-0.467591	-1.085283	0.494250
H	-1.397958	2.248392	-0.145301
H	0.196636	-1.066461	1.902157
O	-0.565974	0.577528	-2.410979
H	-1.193067	1.087391	-1.820678
O	-3.157057	0.059745	1.035699
H	-2.306360	-0.256609	1.389305
O	-0.238675	-1.789843	-1.020433
H	-0.408464	-1.060845	-1.645942
O	1.925060	1.127842	-1.096047
H	1.496726	1.551009	-0.329425
H	1.199112	1.025342	-1.733408
O	0.240324	1.879969	0.983309
H	0.461119	2.293634	1.819384
H	-0.029910	0.948716	1.189133
O	2.565151	-1.299778	-0.361002
H	3.421651	-1.518624	-0.731547
H	2.378743	-0.354294	-0.626455

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	0.977800
O1	H3	0.958451
H4	O15	0.958495
H5	O13	0.958396
H6	O17	0.967235
O7	H11	0.968177
O7	H8	0.979161
O9	H10	0.991732
O9	H12	0.980820
O13	H14	1.000830
O15	H16	0.974065
O17	H18	0.975463
O19	H20	0.974807
O19	H21	0.971461
O22	H24	0.991273
O22	H23	0.958588
O25	H26	0.958535
O25	H27	0.999577

Total SCF energy

	Value	Units
Total Energy	-686.54998234	Eh
Nuclear Repulsion	616.37645222	Eh
Electronic Energy	-1302.92643456	Eh
One Electron Energy	-2175.32064440	Eh
Two Electron Energy	872.39420984	Eh
Potential Energy	-1368.92965164	Eh
Kinetic Energy	682.37966930	Eh
Virial Ratio	2.00611143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93292	-0.16261	0.77031
y	-0.99370	0.18985	-0.80384
z	-0.33574	0.07016	-0.26558
μ [Debye]			2.90930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54998234	Eh
Dispersion correction	-0.01093731	Eh
Final Single Point Energy	-686.47798308	Eh
Nuclear Repulsion	616.37645222	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF15_orca
O	1.819492	-1.721708	2.270859
H	2.219681	-1.579659	1.390128
H	1.814009	-2.671480	2.399411
H	-3.560224	-0.707635	0.627248
H	-0.848349	0.731964	-3.313984
H	0.723029	-1.892189	-1.009108
O	-2.075734	1.898252	-0.741271
H	-2.592010	1.288205	-0.175564
O	-0.518942	-0.644127	1.380977
H	-0.467431	-1.085544	0.494416
H	-1.398389	2.248522	-0.144708
H	0.196574	-1.066200	1.902383
O	-0.566078	0.577490	-2.411220
H	-1.192618	1.088024	-1.820987
O	-3.157192	0.059962	1.036010
H	-2.306978	-0.257267	1.389971
O	-0.238699	-1.789587	-1.020530
H	-0.407575	-1.060757	-1.646443
O	1.925332	1.127661	-1.095703
H	1.496803	1.551919	-0.329840
H	1.199688	1.024825	-1.733352
O	0.240110	1.879818	0.983074
H	0.461006	2.293527	1.819099
H	-0.030271	0.948657	1.189029
O	2.565049	-1.300521	-0.362066
H	3.422523	-1.517835	-0.731244
H	2.378554	-0.354712	-0.626154

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	0.977761
O1	H3	0.958448
H4	O15	0.958502
H5	O13	0.958396
H6	O17	0.967253
O7	H11	0.968180
O7	H8	0.979144
O9	H10	0.991712
O9	H12	0.980802
O13	H14	1.000786
O15	H16	0.974057
O17	H18	0.975438
O19	H20	0.974771
O19	H21	0.971458
O22	H24	0.991254
O22	H23	0.958586
O25	H26	0.958530
O25	H27	0.999539

Total SCF energy

	Value	Units
Total Energy	-686.54996498	Eh
Nuclear Repulsion	616.36009259	Eh
Electronic Energy	-1302.91005757	Eh
One Electron Energy	-2175.29109149	Eh
Two Electron Energy	872.38103392	Eh
Potential Energy	-1368.92969454	Eh
Kinetic Energy	682.37972956	Eh
Virial Ratio	2.00611131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93337	-0.16258	0.77079
y	-0.99227	0.18996	-0.80231
z	-0.33291	0.07024	-0.26268
μ [Debye]			2.90568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54996498	Eh
Dispersion correction	-0.01093599	Eh
Final Single Point Energy	-686.47797275	Eh
Nuclear Repulsion	616.36009259	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF15_orca
O	1.819441	-1.721892	2.271181
H	2.219770	-1.578799	1.390667
H	1.814249	-2.671786	2.398785
H	-3.560201	-0.707727	0.627168
H	-0.848403	0.731971	-3.314005
H	0.723361	-1.891595	-1.009321
O	-2.075934	1.898164	-0.741335
H	-2.592035	1.288353	-0.175302
O	-0.519138	-0.644231	1.380982
H	-0.467517	-1.085342	0.494277
H	-1.398313	2.248434	-0.145090
H	0.196430	-1.066345	1.902252
O	-0.565802	0.577650	-2.411322
H	-1.192883	1.087253	-1.820868
O	-3.157734	0.060054	1.036443
H	-2.307199	-0.256636	1.390080
O	-0.238419	-1.789721	-1.020565
H	-0.407963	-1.060763	-1.646165
O	1.925645	1.127812	-1.095824
H	1.497221	1.551174	-0.329410
H	1.199769	1.025135	-1.733194
O	0.239827	1.879870	0.982937
H	0.460753	2.293494	1.818986
H	-0.030018	0.948507	1.188784
O	2.565303	-1.300427	-0.361755
H	3.422159	-1.518421	-0.732079
H	2.378985	-0.354580	-0.625875

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	0.977775
O1	H3	0.958441
H4	O15	0.958631
H5	O13	0.958392
H6	O17	0.967226
O7	H11	0.968177
O7	H8	0.979093
O9	H10	0.991710
O9	H12	0.980786
O13	H14	1.000781
O15	H16	0.974044
O17	H18	0.975449
O19	H20	0.974768
O19	H21	0.971431
O22	H24	0.991275
O22	H23	0.958578
O25	H26	0.958574
O25	H27	0.999550

Total SCF energy

	Value	Units
Total Energy	-686.54995331	Eh
Nuclear Repulsion	616.33077769	Eh
Electronic Energy	-1302.88073100	Eh
One Electron Energy	-2175.22909240	Eh
Two Electron Energy	872.34836140	Eh
Potential Energy	-1368.92909368	Eh
Kinetic Energy	682.37914036	Eh
Virial Ratio	2.00611216

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93373	-0.16246	0.77127
y	-0.99237	0.18980	-0.80257
z	-0.33444	0.07020	-0.26424
μ [Debye]			2.90789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54995331	Eh
Dispersion correction	-0.01093576	Eh
Final Single Point Energy	-686.47796793	Eh
Nuclear Repulsion	616.33077769	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF15_orca
O	1.819640	-1.721589	2.271134
H	2.219758	-1.579391	1.390392
H	1.814357	-2.671370	2.399650
H	-3.561018	-0.707767	0.628087
H	-0.848128	0.731979	-3.314071
H	0.723491	-1.891590	-1.009381
O	-2.076142	1.898283	-0.741290
H	-2.592080	1.288073	-0.175560
O	-0.519099	-0.644246	1.380936
H	-0.467817	-1.085457	0.494251
H	-1.398291	2.247997	-0.144973
H	0.196348	-1.066649	1.902123
O	-0.565989	0.577561	-2.411261
H	-1.192448	1.088338	-1.821174
O	-3.157885	0.060144	1.036471
H	-2.307361	-0.256712	1.389941
O	-0.238289	-1.789733	-1.020567
H	-0.407911	-1.060769	-1.646148
O	1.925698	1.127848	-1.096100
H	1.497316	1.550750	-0.329383
H	1.199812	1.025762	-1.733537
O	0.240033	1.879797	0.983049
H	0.460555	2.293424	1.819207
H	-0.030472	0.948606	1.188839
O	2.565603	-1.300216	-0.361620
H	3.422302	-1.518855	-0.731956
H	2.379373	-0.354602	-0.626626

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	0.977763
O1	H3	0.958451
H4	O15	0.958635
H5	O13	0.958391
H6	O17	0.967223
O7	H11	0.968182
O7	H8	0.979081
O9	H10	0.991719
O9	H12	0.980778
O13	H14	1.000773
O15	H16	0.974028
O17	H18	0.975455
O19	H20	0.974788
O19	H21	0.971421
O22	H24	0.991282
O22	H23	0.958581
O25	H26	0.958585
O25	H27	0.999548

Total SCF energy

	Value	Units
Total Energy	-686.54994905	Eh
Nuclear Repulsion	616.31475112	Eh
Electronic Energy	-1302.86470018	Eh
One Electron Energy	-2175.19834922	Eh
Two Electron Energy	872.33364904	Eh
Potential Energy	-1368.92906651	Eh
Kinetic Energy	682.37911746	Eh
Virial Ratio	2.00611219

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93278	-0.16239	0.77039
y	-0.99378	0.18998	-0.80380
z	-0.33446	0.07017	-0.26429
μ [Debye]			2.90861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54994905	Eh
Dispersion correction	-0.01093482	Eh
Final Single Point Energy	-686.4779703	Eh
Nuclear Repulsion	616.31475112	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF15_orca
O	1.819640	-1.721589	2.271134
H	2.219758	-1.579391	1.390392
H	1.814357	-2.671370	2.399650
H	-3.561018	-0.707767	0.628087
H	-0.848128	0.731979	-3.314071
H	0.723491	-1.891590	-1.009381
O	-2.076142	1.898283	-0.741290
H	-2.592080	1.288073	-0.175560
O	-0.519099	-0.644246	1.380936
H	-0.467817	-1.085457	0.494251
H	-1.398291	2.247997	-0.144973
H	0.196348	-1.066649	1.902123
O	-0.565989	0.577561	-2.411261
H	-1.192448	1.088338	-1.821174
O	-3.157885	0.060144	1.036471
H	-2.307361	-0.256712	1.389941
O	-0.238289	-1.789733	-1.020567
H	-0.407911	-1.060769	-1.646148
O	1.925698	1.127848	-1.096100
H	1.497316	1.550750	-0.329383
H	1.199812	1.025762	-1.733537
O	0.240033	1.879797	0.983049
H	0.460555	2.293424	1.819207
H	-0.030472	0.948606	1.188839
O	2.565603	-1.300216	-0.361620
H	3.422302	-1.518855	-0.731956
H	2.379373	-0.354602	-0.626626

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	0.977763
O1	H3	0.958451
H4	O15	0.958635
H5	O13	0.958391
H6	O17	0.967223
O7	H11	0.968182
O7	H8	0.979081
O9	H10	0.991719
O9	H12	0.980778
O13	H14	1.000773
O15	H16	0.974028
O17	H18	0.975455
O19	H20	0.974788
O19	H21	0.971421
O22	H24	0.991282
O22	H23	0.958581
O25	H26	0.958585
O25	H27	0.999548

Total SCF energy

	Value	Units
Total Energy	-686.54995222	Eh
Nuclear Repulsion	616.31475112	Eh
Electronic Energy	-1302.86470335	Eh
One Electron Energy	-2175.19838786	Eh
Two Electron Energy	872.33368452	Eh
Potential Energy	-1368.92917888	Eh
Kinetic Energy	682.37922666	Eh
Virial Ratio	2.00611203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93278	-0.16235	0.77044
y	-0.99378	0.19000	-0.80378
z	-0.33446	0.07019	-0.26427
μ [Debye]			2.90864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54995222	Eh
Dispersion correction	-0.01093482	Eh
Final Single Point Energy	-686.47797347	Eh
Nuclear Repulsion	616.31475112	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/gas CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497269
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges