/9H2O/9Agua-solo/water CONF111

Title:	/9H2O/9Agua-solo/water CONF111_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497128
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 )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF111_orca
O	0.572194	-2.122810	-0.430735
H	0.728290	-1.819523	-1.352183
H	-0.369530	-1.933972	-0.266734
H	-1.168346	-1.692001	3.075406
H	1.364177	-0.978364	0.503847
H	0.757561	-0.181594	-2.737102
O	-1.646128	1.301425	-0.230155
H	-0.963453	1.372559	-0.922387
O	0.416801	1.426201	-2.134729
H	1.139870	1.705127	-1.519896
H	-1.158623	1.380490	0.617055
H	0.361702	2.115047	-2.808202
O	1.794463	-0.262752	1.040683
H	2.491765	-0.688927	1.548370
O	-1.891941	-1.103116	2.843021
H	-2.043343	-1.272490	1.890328
O	0.909036	-1.123619	-2.968692
H	0.084924	-1.406684	-3.375271
O	2.261332	2.037436	-0.296900
H	2.198695	1.184650	0.191945
H	1.766142	2.653375	0.256098
O	-2.066462	-1.336467	0.112418
H	-1.974992	-0.375125	-0.100483
H	-2.861776	-1.637350	-0.344216
O	-0.339089	1.162889	2.232055
H	0.451203	0.713108	1.886214
H	-0.910299	0.430143	2.529802

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	0.982556
O1	H3	0.974372
H4	O15	0.961446
H5	O13	0.992693
H6	O17	0.981830
O7	H11	0.980651
O7	H8	0.974828
O9	H12	0.964941
O9	H10	0.989266
O13	H14	0.962082
O15	H16	0.979405
O17	H18	0.961558
O19	H20	0.984955
O19	H21	0.964573
O22	H24	0.965179
O22	H23	0.988874
O25	H27	0.975628
O25	H26	0.972867

Solvation input


CPCM Dielectric	-0.07518909Eh
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	-686.59241256	Eh
Nuclear Repulsion	606.29761608	Eh
Electronic Energy	-1292.89002864	Eh
One Electron Energy	-2154.55977528	Eh
Two Electron Energy	861.66974663	Eh
Potential Energy	-1368.86675382	Eh
Kinetic Energy	682.27434126	Eh
Virial Ratio	2.00632894

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10525	0.15746	0.05221
y	-0.32454	0.00014	-0.32440
z	-1.04989	-0.27168	-1.32157
μ [Debye]			3.46142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59241256	Eh
Dispersion correction	-0.01055831	Eh
Final Single Point Energy	-686.523468	Eh
CPCM Dielectric	-0.07518909	Eh
Nuclear Repulsion	606.29761608	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF111_orca
O	0.573831	-2.120171	-0.429427
H	0.729081	-1.814294	-1.349242
H	-0.369238	-1.933277	-0.268298
H	-1.174127	-1.696023	3.077063
H	1.365826	-0.976197	0.499240
H	0.751363	-0.184185	-2.735612
O	-1.652214	1.298589	-0.234782
H	-0.960798	1.375492	-0.918510
O	0.412511	1.423957	-2.134201
H	1.135096	1.699843	-1.516434
H	-1.175308	1.373252	0.618177
H	0.359790	2.114351	-2.803426
O	1.792755	-0.262917	1.042641
H	2.487904	-0.690262	1.552207
O	-1.892135	-1.100177	2.842601
H	-2.042162	-1.268293	1.889837
O	0.908977	-1.124320	-2.968153
H	0.089538	-1.407995	-3.384989
O	2.264806	2.034566	-0.301634
H	2.193076	1.186354	0.191623
H	1.785260	2.661901	0.250354
O	-2.060701	-1.334484	0.108765
H	-1.976289	-0.370071	-0.096253
H	-2.852209	-1.637133	-0.348237
O	-0.338950	1.161928	2.222185
H	0.454691	0.704000	1.892963
H	-0.906202	0.433225	2.541143

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	0.981694
O1	H3	0.974818
H4	O15	0.962050
H5	O13	0.993137
H6	O17	0.981209
O7	H11	0.980078
O7	H8	0.975425
O9	H12	0.962957
O9	H10	0.989888
O13	H14	0.962036
O15	H16	0.979046
O17	H18	0.962135
O19	H20	0.983825
O19	H21	0.963434
O22	H24	0.962773
O22	H23	0.989571
O25	H27	0.976994
O25	H26	0.973628

Solvation input


CPCM Dielectric	-0.07469107Eh
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	-686.59255730	Eh
Nuclear Repulsion	606.57648527	Eh
Electronic Energy	-1293.16904258	Eh
One Electron Energy	-2155.14647692	Eh
Two Electron Energy	861.97743434	Eh
Potential Energy	-1368.87518375	Eh
Kinetic Energy	682.28262645	Eh
Virial Ratio	2.00631693

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10194	0.16055	0.05861
y	-0.31900	0.00512	-0.31388
z	-1.00248	-0.27156	-1.27404
μ [Debye]			3.33852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5925573	Eh
Dispersion correction	-0.01056072	Eh
Final Single Point Energy	-686.52353414	Eh
CPCM Dielectric	-0.07469107	Eh
Nuclear Repulsion	606.57648527	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF111_orca
O	0.575834	-2.115464	-0.428172
H	0.728553	-1.811181	-1.348399
H	-0.368479	-1.929786	-0.268886
H	-1.180378	-1.700970	3.080170
H	1.360591	-0.975100	0.502788
H	0.745562	-0.185479	-2.734703
O	-1.658362	1.296183	-0.230557
H	-0.969130	1.373427	-0.917237
O	0.404310	1.421714	-2.129039
H	1.129875	1.694522	-1.512838
H	-1.177031	1.367021	0.619929
H	0.352279	2.113075	-2.795810
O	1.790045	-0.262069	1.045627
H	2.482183	-0.690567	1.558268
O	-1.893419	-1.099000	2.844864
H	-2.040872	-1.263400	1.891385
O	0.909815	-1.123819	-2.968586
H	0.095603	-1.408715	-3.395711
O	2.270832	2.029828	-0.310044
H	2.192079	1.187248	0.190277
H	1.810503	2.671227	0.241712
O	-2.053780	-1.331276	0.106333
H	-1.968795	-0.366443	-0.100998
H	-2.840486	-1.636665	-0.354283
O	-0.338543	1.161161	2.220793
H	0.452732	0.698134	1.890746
H	-0.907359	0.434056	2.542033

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	0.981188
O1	H3	0.975487
H4	O15	0.962374
H5	O13	0.993739
H6	O17	0.980899
O7	H11	0.979808
O7	H8	0.975980
O9	H12	0.961910
O9	H10	0.990239
O13	H14	0.962012
O15	H16	0.978720
O17	H18	0.962571
O19	H20	0.983089
O19	H21	0.963187
O22	H24	0.961424
O22	H23	0.990511
O25	H27	0.977460
O25	H26	0.974393

Solvation input


CPCM Dielectric	-0.07469492Eh
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	-686.59272310	Eh
Nuclear Repulsion	606.84312667	Eh
Electronic Energy	-1293.43584977	Eh
One Electron Energy	-2155.68907346	Eh
Two Electron Energy	862.25322369	Eh
Potential Energy	-1368.88082350	Eh
Kinetic Energy	682.28810040	Eh
Virial Ratio	2.00630910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09658	0.16260	0.06602
y	-0.31972	0.01024	-0.30949
z	-1.01048	-0.27286	-1.28334
μ [Debye]			3.35970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5927231	Eh
Dispersion correction	-0.0105687	Eh
Final Single Point Energy	-686.52360495	Eh
CPCM Dielectric	-0.07469492	Eh
Nuclear Repulsion	606.84312667	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF111_orca
O	0.578427	-2.107214	-0.425483
H	0.729251	-1.807501	-1.347461
H	-0.367008	-1.920009	-0.268586
H	-1.192971	-1.706792	3.087914
H	1.356661	-0.971910	0.503373
H	0.738991	-0.186777	-2.734368
O	-1.667216	1.290961	-0.223609
H	-0.979500	1.371396	-0.912182
O	0.389416	1.417258	-2.118002
H	1.120170	1.688717	-1.506939
H	-1.183159	1.364734	0.625564
H	0.334027	2.110284	-2.782520
O	1.782137	-0.259557	1.052359
H	2.468408	-0.689024	1.572120
O	-1.898284	-1.097835	2.846822
H	-2.038884	-1.261301	1.892621
O	0.912108	-1.122815	-2.970600
H	0.105791	-1.409558	-3.411739
O	2.284938	2.018686	-0.327643
H	2.196687	1.186065	0.186758
H	1.857648	2.684075	0.224041
O	-2.040536	-1.327274	0.100440
H	-1.965669	-0.358400	-0.101086
H	-2.819144	-1.641186	-0.367656
O	-0.340210	1.158479	2.217870
H	0.448801	0.692519	1.883787
H	-0.906727	0.431636	2.544007

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	0.981132
O1	H3	0.976478
H4	O15	0.962507
H5	O13	0.994918
H6	O17	0.980787
O7	H11	0.980229
O7	H8	0.976502
O9	H12	0.961737
O9	H10	0.990500
O13	H14	0.962061
O15	H16	0.978258
O17	H18	0.962794
O19	H20	0.982677
O19	H21	0.964196
O22	H24	0.961189
O22	H23	0.992439
O25	H27	0.977552
O25	H26	0.975330

Solvation input


CPCM Dielectric	-0.07457727Eh
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	-686.59301068	Eh
Nuclear Repulsion	607.33551097	Eh
Electronic Energy	-1293.92852165	Eh
One Electron Energy	-2156.72229279	Eh
Two Electron Energy	862.79377113	Eh
Potential Energy	-1368.88120338	Eh
Kinetic Energy	682.28819270	Eh
Virial Ratio	2.00630938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08172	0.16659	0.08486
y	-0.30332	0.01806	-0.28526
z	-1.01270	-0.27463	-1.28733
μ [Debye]			3.35844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59301068	Eh
Dispersion correction	-0.01057943	Eh
Final Single Point Energy	-686.52367963	Eh
CPCM Dielectric	-0.07457727	Eh
Nuclear Repulsion	607.33551097	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF111_orca
O	0.578998	-2.103342	-0.425362
H	0.731811	-1.804863	-1.347689
H	-0.366493	-1.913821	-0.268870
H	-1.197276	-1.706708	3.090971
H	1.353034	-0.970702	0.506817
H	0.738660	-0.185923	-2.735266
O	-1.670770	1.289907	-0.219637
H	-0.982828	1.371365	-0.907989
O	0.383093	1.415945	-2.111109
H	1.119555	1.686263	-1.506304
H	-1.187034	1.366274	0.630189
H	0.323899	2.109248	-2.776034
O	1.779002	-0.256202	1.053293
H	2.461195	-0.685295	1.578837
O	-1.902042	-1.098619	2.847588
H	-2.040829	-1.263935	1.893552
O	0.913836	-1.121175	-2.973315
H	0.108282	-1.409736	-3.413277
O	2.294270	2.014532	-0.335867
H	2.205428	1.182421	0.178928
H	1.871107	2.680525	0.215561
O	-2.035883	-1.327203	0.099520
H	-1.961505	-0.357525	-0.101661
H	-2.811085	-1.643431	-0.374245
O	-0.341277	1.157222	2.217924
H	0.447246	0.691966	1.881132
H	-0.908250	0.430469	2.542174

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	0.981391
O1	H3	0.976914
H4	O15	0.962134
H5	O13	0.995286
H6	O17	0.980842
O7	H11	0.980835
O7	H8	0.976590
O9	H12	0.962444
O9	H10	0.990574
O13	H14	0.962135
O15	H16	0.978149
O17	H18	0.962160
O19	H20	0.982505
O19	H21	0.962646
O22	H24	0.961973
O22	H23	0.993117
O25	H27	0.977121
O25	H26	0.975531

Solvation input


CPCM Dielectric	-0.07466000Eh
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	-686.59311544	Eh
Nuclear Repulsion	607.47468591	Eh
Electronic Energy	-1294.06780135	Eh
One Electron Energy	-2156.99666621	Eh
Two Electron Energy	862.92886486	Eh
Potential Energy	-1368.87912496	Eh
Kinetic Energy	682.28600952	Eh
Virial Ratio	2.00631276

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07785	0.16741	0.08955
y	-0.30426	0.01975	-0.28451
z	-1.01485	-0.27560	-1.29045
μ [Debye]			3.36654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59311544	Eh
Dispersion correction	-0.01058455	Eh
Final Single Point Energy	-686.5237108	Eh
CPCM Dielectric	-0.07466	Eh
Nuclear Repulsion	607.47468591	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF111_orca
O	0.581424	-2.089036	-0.424403
H	0.737438	-1.796961	-1.348594
H	-0.364632	-1.895261	-0.267463
H	-1.216091	-1.710817	3.101867
H	1.348593	-0.961960	0.508149
H	0.734799	-0.181950	-2.737623
O	-1.684038	1.287968	-0.205373
H	-0.997210	1.370099	-0.895451
O	0.357717	1.412110	-2.089893
H	1.109294	1.679324	-1.502221
H	-1.197490	1.366077	0.644431
H	0.287811	2.106585	-2.754805
O	1.765539	-0.244723	1.060388
H	2.435442	-0.673417	1.602280
O	-1.916404	-1.102136	2.849585
H	-2.047106	-1.270930	1.895246
O	0.922052	-1.113907	-2.979430
H	0.123376	-1.411268	-3.424375
O	2.327592	1.990667	-0.370700
H	2.231676	1.171268	0.163597
H	1.939695	2.678847	0.179996
O	-2.018498	-1.327910	0.094972
H	-1.953473	-0.353686	-0.098542
H	-2.781365	-1.653238	-0.396164
O	-0.347800	1.153717	2.217796
H	0.439913	0.690265	1.874249
H	-0.914134	0.427927	2.542584

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	0.981722
O1	H3	0.978366
H4	O15	0.961549
H5	O13	0.996615
H6	O17	0.980856
O7	H11	0.982343
O7	H8	0.977080
O9	H12	0.963997
O9	H10	0.990772
O13	H14	0.962391
O15	H16	0.977925
O17	H18	0.961396
O19	H20	0.982898
O19	H21	0.962976
O22	H24	0.963856
O22	H23	0.995384
O25	H27	0.976213
O25	H26	0.976373

Solvation input


CPCM Dielectric	-0.07492506Eh
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	-686.59342047	Eh
Nuclear Repulsion	607.92599535	Eh
Electronic Energy	-1294.51941581	Eh
One Electron Energy	-2157.94635446	Eh
Two Electron Energy	863.42693865	Eh
Potential Energy	-1368.87513161	Eh
Kinetic Energy	682.28171115	Eh
Virial Ratio	2.00631954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04880	0.17278	0.12398
y	-0.29349	0.02285	-0.27063
z	-1.01442	-0.27775	-1.29217
μ [Debye]			3.37045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59342047	Eh
Dispersion correction	-0.01059489	Eh
Final Single Point Energy	-686.52375019	Eh
CPCM Dielectric	-0.07492506	Eh
Nuclear Repulsion	607.92599535	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF111_orca
O	0.581349	-2.091863	-0.425439
H	0.737625	-1.797367	-1.348465
H	-0.364783	-1.900574	-0.268600
H	-1.212762	-1.709666	3.099797
H	1.350140	-0.962265	0.508092
H	0.735625	-0.181191	-2.737283
O	-1.680428	1.289182	-0.208124
H	-0.992373	1.371816	-0.896827
O	0.363535	1.414509	-2.095281
H	1.113307	1.680463	-1.505284
H	-1.195868	1.366342	0.642343
H	0.296023	2.108654	-2.759856
O	1.769274	-0.245284	1.057958
H	2.441032	-0.674009	1.597035
O	-1.915285	-1.102721	2.848606
H	-2.046773	-1.271132	1.894202
O	0.921614	-1.113565	-2.977845
H	0.120928	-1.411221	-3.419781
O	2.322467	1.993710	-0.365287
H	2.227247	1.171088	0.163901
H	1.925058	2.675329	0.185873
O	-2.023551	-1.329827	0.096554
H	-1.958165	-0.356663	-0.096791
H	-2.789558	-1.652093	-0.389716
O	-0.348064	1.154927	2.218958
H	0.440540	0.692334	1.877139
H	-0.914027	0.428741	2.544169

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	0.981390
O1	H3	0.977934
H4	O15	0.961778
H5	O13	0.996036
H6	O17	0.980705
O7	H11	0.981859
O7	H8	0.977016
O9	H12	0.963356
O9	H10	0.990447
O13	H14	0.962116
O15	H16	0.978028
O17	H18	0.961772
O19	H20	0.982758
O19	H21	0.962453
O22	H24	0.962850
O22	H23	0.994337
O25	H27	0.976434
O25	H26	0.976078

Solvation input


CPCM Dielectric	-0.07489650Eh
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	-686.59334830	Eh
Nuclear Repulsion	607.74005115	Eh
Electronic Energy	-1294.33339945	Eh
One Electron Energy	-2157.55614807	Eh
Two Electron Energy	863.22274862	Eh
Potential Energy	-1368.87880579	Eh
Kinetic Energy	682.28545749	Eh
Virial Ratio	2.00631391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05711	0.17155	0.11445
y	-0.29927	0.02002	-0.27926
z	-1.00737	-0.27596	-1.28333
μ [Debye]			3.35096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5933483	Eh
Dispersion correction	-0.01058906	Eh
Final Single Point Energy	-686.52376443	Eh
CPCM Dielectric	-0.0748965	Eh
Nuclear Repulsion	607.74005115	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF111_orca
O	0.581349	-2.091863	-0.425439
H	0.737625	-1.797367	-1.348465
H	-0.364783	-1.900574	-0.268600
H	-1.212762	-1.709666	3.099797
H	1.350140	-0.962265	0.508092
H	0.735625	-0.181191	-2.737283
O	-1.680428	1.289182	-0.208124
H	-0.992373	1.371816	-0.896827
O	0.363535	1.414509	-2.095281
H	1.113307	1.680463	-1.505284
H	-1.195868	1.366342	0.642343
H	0.296023	2.108654	-2.759856
O	1.769274	-0.245284	1.057958
H	2.441032	-0.674009	1.597035
O	-1.915285	-1.102721	2.848606
H	-2.046773	-1.271132	1.894202
O	0.921614	-1.113565	-2.977845
H	0.120928	-1.411221	-3.419781
O	2.322467	1.993710	-0.365287
H	2.227247	1.171088	0.163901
H	1.925058	2.675329	0.185873
O	-2.023551	-1.329827	0.096554
H	-1.958165	-0.356663	-0.096791
H	-2.789558	-1.652093	-0.389716
O	-0.348064	1.154927	2.218958
H	0.440540	0.692334	1.877139
H	-0.914027	0.428741	2.544169

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	0.981390
O1	H3	0.977934
H4	O15	0.961778
H5	O13	0.996036
H6	O17	0.980705
O7	H11	0.981859
O7	H8	0.977016
O9	H12	0.963356
O9	H10	0.990447
O13	H14	0.962116
O15	H16	0.978028
O17	H18	0.961772
O19	H20	0.982758
O19	H21	0.962453
O22	H24	0.962850
O22	H23	0.994337
O25	H27	0.976434
O25	H26	0.976078

Solvation input


CPCM Dielectric	-0.07489682Eh
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	-686.59332807	Eh
Nuclear Repulsion	607.74005115	Eh
Electronic Energy	-1294.33337922	Eh
One Electron Energy	-2157.55474650	Eh
Two Electron Energy	863.22136728	Eh
Potential Energy	-1368.87730429	Eh
Kinetic Energy	682.28397622	Eh
Virial Ratio	2.00631607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05711	0.17154	0.11443
y	-0.29927	0.01992	-0.27935
z	-1.00737	-0.27595	-1.28332
μ [Debye]			3.35097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59332807	Eh
Dispersion correction	-0.01058906	Eh
Final Single Point Energy	-686.52374421	Eh
CPCM Dielectric	-0.07489682	Eh
Nuclear Repulsion	607.74005115	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