/9H2O/9Agua-solo/water CONF113

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF113_orca
O	3.145343	0.544236	1.142446
H	3.332939	-0.231625	0.607897
H	2.739537	1.180810	0.518856
H	-1.939863	0.523264	-1.567319
H	-2.723697	-0.811479	-0.106122
H	1.532640	-0.353036	-0.937159
O	1.829595	2.346371	-0.474244
H	1.713583	1.978882	-1.352644
O	-0.515506	1.793842	0.858680
H	-0.787230	2.511098	1.442535
H	0.960350	2.221819	-0.038505
H	-0.123884	1.100500	1.452993
O	-2.796339	-1.716386	0.293544
H	-3.191836	-1.569465	1.158377
O	-2.484265	0.712956	-0.773454
H	-1.852916	1.123816	-0.151241
O	1.097667	-1.097929	-1.366664
H	0.620062	-1.549521	-0.637313
O	-0.815013	0.115109	-2.880338
H	-1.256362	-0.599587	-3.349757
H	-0.112019	-0.331158	-2.356502
O	-0.230411	-2.192898	0.743454
H	-0.098513	-3.125698	0.939823
H	-1.204339	-2.071523	0.590394
O	0.681665	-0.097519	2.306777
H	1.583496	0.073908	1.967134
H	0.386300	-0.901824	1.836491

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	0.979168
O1	H2	0.960674
H4	O15	0.981111
H5	O13	0.991900
H6	O17	0.963609
O7	H8	0.959215
O7	H11	0.980290
O9	H12	0.993629
O9	H10	0.963938
O13	H14	0.962258
O15	H16	0.977014
O17	H18	0.981832
O19	H21	0.983747
O19	H20	0.962254
O22	H24	0.993325
O22	H23	0.962327
O25	H26	0.978797
O25	H27	0.977403

Solvation input


CPCM Dielectric	-0.08288262Eh
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	-686.59003802	Eh
Nuclear Repulsion	602.72089861	Eh
Electronic Energy	-1289.31093663	Eh
One Electron Energy	-2146.76178748	Eh
Two Electron Energy	857.45085085	Eh
Potential Energy	-1368.88546808	Eh
Kinetic Energy	682.29543007	Eh
Virial Ratio	2.00629435

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20578	0.05376	-0.15202
y	-1.37039	-0.08486	-1.45525
z	0.26430	0.07048	0.33479
μ [Debye]			3.81518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59003802	Eh
Dispersion correction	-0.01049807	Eh
Final Single Point Energy	-686.52431624	Eh
CPCM Dielectric	-0.08288262	Eh
Nuclear Repulsion	602.72089861	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF113_orca
O	3.144410	0.541247	1.143876
H	3.331223	-0.230286	0.600602
H	2.747204	1.188702	0.522877
H	-1.937863	0.520234	-1.566380
H	-2.724544	-0.809521	-0.104894
H	1.532022	-0.351168	-0.935631
O	1.827685	2.351045	-0.474501
H	1.716578	1.969086	-1.350638
O	-0.516538	1.796003	0.859724
H	-0.787445	2.509673	1.446530
H	0.959000	2.220968	-0.038953
H	-0.129771	1.096263	1.449782
O	-2.797750	-1.715226	0.292852
H	-3.191760	-1.569848	1.158720
O	-2.483832	0.714232	-0.774463
H	-1.851970	1.124560	-0.152159
O	1.101283	-1.096309	-1.366144
H	0.621083	-1.547237	-0.638271
O	-0.814857	0.113673	-2.879031
H	-1.256060	-0.600932	-3.348135
H	-0.113053	-0.333069	-2.353881
O	-0.230977	-2.193540	0.740639
H	-0.100370	-3.125593	0.940937
H	-1.205489	-2.070440	0.592471
O	0.682220	-0.097582	2.304600
H	1.584395	0.072483	1.965128
H	0.386157	-0.900452	1.832484

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	0.981127
O1	H2	0.961930
H4	O15	0.981249
H5	O13	0.991898
H6	O17	0.962347
O7	H8	0.962213
O7	H11	0.980426
O9	H12	0.993677
O9	H10	0.962838
O13	H14	0.962344
O15	H16	0.977180
O17	H18	0.981696
O19	H21	0.983814
O19	H20	0.961966
O22	H24	0.993369
O22	H23	0.962237
O25	H26	0.978817
O25	H27	0.977316

Solvation input


CPCM Dielectric	-0.08312355Eh
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	-686.59012003	Eh
Nuclear Repulsion	602.68403713	Eh
Electronic Energy	-1289.27415716	Eh
One Electron Energy	-2146.67385691	Eh
Two Electron Energy	857.39969975	Eh
Potential Energy	-1368.87686311	Eh
Kinetic Energy	682.28674308	Eh
Virial Ratio	2.00630729

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20306	0.05722	-0.14584
y	-1.38477	-0.08500	-1.46977
z	0.27092	0.07081	0.34173
μ [Debye]			3.85338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59012003	Eh
Dispersion correction	-0.01050229	Eh
Final Single Point Energy	-686.52439506	Eh
CPCM Dielectric	-0.08312355	Eh
Nuclear Repulsion	602.68403713	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF113_orca
O	3.146406	0.542669	1.144542
H	3.334349	-0.231242	0.604211
H	2.742648	1.183329	0.520234
H	-1.936507	0.521348	-1.566324
H	-2.726278	-0.810378	-0.106304
H	1.534101	-0.351650	-0.934627
O	1.827107	2.354085	-0.473334
H	1.714363	1.970812	-1.349740
O	-0.518373	1.795389	0.861047
H	-0.790653	2.510468	1.444786
H	0.958443	2.224097	-0.037240
H	-0.124970	1.101038	1.452639
O	-2.800288	-1.714715	0.294324
H	-3.191628	-1.566423	1.160914
O	-2.483316	0.713709	-0.774370
H	-1.851883	1.124694	-0.151951
O	1.102996	-1.095674	-1.365576
H	0.624151	-1.547105	-0.637367
O	-0.816334	0.111206	-2.876702
H	-1.255348	-0.605446	-3.344532
H	-0.111676	-0.332306	-2.352616
O	-0.232920	-2.194178	0.739101
H	-0.102526	-3.125790	0.941392
H	-1.206635	-2.072242	0.585736
O	0.683606	-0.099097	2.301495
H	1.585312	0.071310	1.960096
H	0.386832	-0.900941	1.828316

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	0.981441
O1	H2	0.962402
H4	O15	0.981424
H5	O13	0.991870
H6	O17	0.961842
O7	H8	0.963170
O7	H11	0.980639
O9	H12	0.993413
O9	H10	0.962406
O13	H14	0.962349
O15	H16	0.977252
O17	H18	0.981515
O19	H21	0.983825
O19	H20	0.961867
O22	H24	0.993232
O22	H23	0.962198
O25	H26	0.979115
O25	H27	0.977204

Solvation input


CPCM Dielectric	-0.08337791Eh
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	-686.59008966	Eh
Nuclear Repulsion	602.66753331	Eh
Electronic Energy	-1289.25762298	Eh
One Electron Energy	-2146.63571535	Eh
Two Electron Energy	857.37809237	Eh
Potential Energy	-1368.87694057	Eh
Kinetic Energy	682.28685090	Eh
Virial Ratio	2.00630708

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19617	0.05922	-0.13695
y	-1.38440	-0.08475	-1.46915
z	0.26350	0.06999	0.33349
μ [Debye]			3.84506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59008966	Eh
Dispersion correction	-0.01050263	Eh
Final Single Point Energy	-686.52436051	Eh
CPCM Dielectric	-0.08337791	Eh
Nuclear Repulsion	602.66753331	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF113_orca
O	3.145659	0.540793	1.144755
H	3.332935	-0.229858	0.599785
H	2.746105	1.186533	0.523237
H	-1.936101	0.520167	-1.566311
H	-2.726544	-0.808231	-0.103874
H	1.534488	-0.351273	-0.933429
O	1.827974	2.354341	-0.472675
H	1.713991	1.972135	-1.348829
O	-0.518356	1.796873	0.860601
H	-0.790554	2.510295	1.446668
H	0.959054	2.225808	-0.036714
H	-0.128036	1.098988	1.450066
O	-2.800520	-1.713796	0.293875
H	-3.194079	-1.568505	1.159963
O	-2.483089	0.714491	-0.774795
H	-1.851408	1.125835	-0.152851
O	1.105280	-1.096224	-1.365164
H	0.624657	-1.547399	-0.638027
O	-0.815507	0.109402	-2.875044
H	-1.255867	-0.606170	-3.343404
H	-0.111746	-0.335774	-2.351270
O	-0.233179	-2.194794	0.737644
H	-0.103553	-3.126514	0.939937
H	-1.207418	-2.071020	0.589436
O	0.683091	-0.099121	2.299031
H	1.585320	0.072056	1.959103
H	0.388381	-0.902070	1.826438

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	0.981279
O1	H2	0.962272
H4	O15	0.981558
H5	O13	0.991829
H6	O17	0.962064
O7	H8	0.962663
O7	H11	0.980614
O9	H12	0.993409
O9	H10	0.962568
O13	H14	0.962344
O15	H16	0.977261
O17	H18	0.981471
O19	H21	0.983768
O19	H20	0.961936
O22	H24	0.993190
O22	H23	0.962199
O25	H26	0.979219
O25	H27	0.977203

Solvation input


CPCM Dielectric	-0.08320132Eh
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	-686.59017729	Eh
Nuclear Repulsion	602.70885613	Eh
Electronic Energy	-1289.29903342	Eh
One Electron Energy	-2146.72530415	Eh
Two Electron Energy	857.42627072	Eh
Potential Energy	-1368.87920590	Eh
Kinetic Energy	682.28902861	Eh
Virial Ratio	2.00630400

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20233	0.06061	-0.14172
y	-1.38082	-0.08458	-1.46540
z	0.26924	0.07034	0.33958
μ [Debye]			3.84039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59017729	Eh
Dispersion correction	-0.01050328	Eh
Final Single Point Energy	-686.52443324	Eh
CPCM Dielectric	-0.08320132	Eh
Nuclear Repulsion	602.70885613	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF113_orca
O	3.145537	0.542251	1.144473
H	3.333752	-0.227483	0.598782
H	2.748105	1.189345	0.523269
H	-1.935496	0.519587	-1.565536
H	-2.728102	-0.808755	-0.106068
H	1.535728	-0.351043	-0.933471
O	1.826850	2.358466	-0.472109
H	1.717314	1.969065	-1.345453
O	-0.518553	1.797741	0.861113
H	-0.790704	2.510225	1.448640
H	0.958422	2.225073	-0.036888
H	-0.130184	1.097386	1.449145
O	-2.802803	-1.713101	0.294495
H	-3.192020	-1.564475	1.161977
O	-2.483169	0.715336	-0.774675
H	-1.851273	1.124581	-0.151507
O	1.106939	-1.096382	-1.365457
H	0.625814	-1.547757	-0.638761
O	-0.816179	0.107319	-2.873576
H	-1.255425	-0.610113	-3.340228
H	-0.110982	-0.335315	-2.349468
O	-0.234562	-2.195016	0.735915
H	-0.104746	-3.126340	0.940038
H	-1.208663	-2.071926	0.586162
O	0.684276	-0.099380	2.297266
H	1.586349	0.068433	1.955355
H	0.384752	-0.900756	1.824726

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	0.981110
O1	H2	0.962130
H4	O15	0.981695
H5	O13	0.991904
H6	O17	0.962290
O7	H8	0.962477
O7	H11	0.980499
O9	H12	0.993534
O9	H10	0.962750
O13	H14	0.962343
O15	H16	0.977299
O17	H18	0.981482
O19	H21	0.983828
O19	H20	0.961982
O22	H24	0.993202
O22	H23	0.962228
O25	H26	0.979183
O25	H27	0.977350

Solvation input


CPCM Dielectric	-0.08347718Eh
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	-686.59008077	Eh
Nuclear Repulsion	602.67135503	Eh
Electronic Energy	-1289.26143579	Eh
One Electron Energy	-2146.63563539	Eh
Two Electron Energy	857.37419960	Eh
Potential Energy	-1368.87666358	Eh
Kinetic Energy	682.28658281	Eh
Virial Ratio	2.00630746

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19480	0.06285	-0.13194
y	-1.39398	-0.08600	-1.47998
z	0.27120	0.07103	0.34223
μ [Debye]			3.87563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59008077	Eh
Dispersion correction	-0.01050473	Eh
Final Single Point Energy	-686.52434214	Eh
CPCM Dielectric	-0.08347718	Eh
Nuclear Repulsion	602.67135503	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF113_orca
O	3.146231	0.542413	1.144591
H	3.334663	-0.227935	0.599774
H	2.747204	1.188179	0.523059
H	-1.935267	0.519181	-1.565505
H	-2.728128	-0.807091	-0.103960
H	1.536137	-0.351215	-0.933355
O	1.827210	2.357985	-0.471811
H	1.714904	1.970335	-1.345617
O	-0.518985	1.797291	0.861257
H	-0.791904	2.510384	1.447585
H	0.959046	2.227253	-0.035270
H	-0.127862	1.099324	1.450245
O	-2.803137	-1.712511	0.293977
H	-3.193541	-1.566181	1.161317
O	-2.483095	0.715340	-0.774853
H	-1.851669	1.126196	-0.152272
O	1.107911	-1.096644	-1.365565
H	0.626370	-1.548199	-0.639251
O	-0.816023	0.106227	-2.872738
H	-1.255530	-0.610813	-3.339698
H	-0.111002	-0.336953	-2.348834
O	-0.235004	-2.195670	0.734711
H	-0.106043	-3.126937	0.939592
H	-1.209207	-2.071417	0.586666
O	0.683825	-0.100609	2.296161
H	1.586109	0.070931	1.956531
H	0.387764	-0.901896	1.821422

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	0.981090
O1	H2	0.962169
H4	O15	0.981695
H5	O13	0.991850
H6	O17	0.962210
O7	H8	0.962508
O7	H11	0.980494
O9	H12	0.993500
O9	H10	0.962687
O13	H14	0.962344
O15	H16	0.977297
O17	H18	0.981486
O19	H21	0.983839
O19	H20	0.961959
O22	H24	0.993191
O22	H23	0.962219
O25	H26	0.979230
O25	H27	0.977287

Solvation input


CPCM Dielectric	-0.08339440Eh
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	-686.59018410	Eh
Nuclear Repulsion	602.68046655	Eh
Electronic Energy	-1289.27065065	Eh
One Electron Energy	-2146.65993184	Eh
Two Electron Energy	857.38928119	Eh
Potential Energy	-1368.87877251	Eh
Kinetic Energy	682.28858842	Eh
Virial Ratio	2.00630466

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19629	0.06343	-0.13285
y	-1.38546	-0.08562	-1.47108
z	0.27548	0.07051	0.34599
μ [Debye]			3.85604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5901841	Eh
Dispersion correction	-0.01050374	Eh
Final Single Point Energy	-686.52444216	Eh
CPCM Dielectric	-0.0833944	Eh
Nuclear Repulsion	602.68046655	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF113_orca
O	3.146639	0.541697	1.144970
H	3.335902	-0.226016	0.596507
H	2.748229	1.190462	0.526036
H	-1.935004	0.519344	-1.565313
H	-2.729167	-0.806979	-0.104525
H	1.536970	-0.351602	-0.932391
O	1.827495	2.359383	-0.470900
H	1.715006	1.971330	-1.344631
O	-0.519313	1.798145	0.861425
H	-0.792518	2.509905	1.449079
H	0.959127	2.229505	-0.034425
H	-0.127749	1.099326	1.449047
O	-2.804244	-1.711821	0.294700
H	-3.194017	-1.564202	1.162092
O	-2.482994	0.715569	-0.774736
H	-1.851785	1.127071	-0.152366
O	1.109716	-1.097005	-1.365320
H	0.627411	-1.548890	-0.639782
O	-0.816522	0.103617	-2.871000
H	-1.255637	-0.614185	-3.337109
H	-0.109794	-0.338351	-2.348311
O	-0.235956	-2.195925	0.733445
H	-0.107279	-3.127037	0.939117
H	-1.209989	-2.071622	0.584824
O	0.683838	-0.101001	2.293781
H	1.585847	0.069388	1.952757
H	0.386765	-0.903136	1.821196

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	0.981176
O1	H2	0.962297
H4	O15	0.981738
H5	O13	0.991845
H6	O17	0.962081
O7	H8	0.962624
O7	H11	0.980531
O9	H12	0.993464
O9	H10	0.962591
O13	H14	0.962332
O15	H16	0.977294
O17	H18	0.981440
O19	H21	0.983872
O19	H20	0.961935
O22	H24	0.993116
O22	H23	0.962200
O25	H26	0.979260
O25	H27	0.977246

Solvation input


CPCM Dielectric	-0.08331494Eh
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	-686.59014305	Eh
Nuclear Repulsion	602.68319599	Eh
Electronic Energy	-1289.27333904	Eh
One Electron Energy	-2146.66774702	Eh
Two Electron Energy	857.39440798	Eh
Potential Energy	-1368.87837663	Eh
Kinetic Energy	682.28823358	Eh
Virial Ratio	2.00630512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19560	0.06475	-0.13085
y	-1.38256	-0.08592	-1.46848
z	0.27391	0.07003	0.34394
μ [Debye]			3.84798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59014305	Eh
Dispersion correction	-0.01050333	Eh
Final Single Point Energy	-686.52439704	Eh
CPCM Dielectric	-0.08331494	Eh
Nuclear Repulsion	602.68319599	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF113_orca
O	3.146785	0.543669	1.144930
H	3.337149	-0.224556	0.597686
H	2.748366	1.191129	0.524899
H	-1.934547	0.518165	-1.564565
H	-2.730310	-0.804938	-0.103471
H	1.537822	-0.351371	-0.932142
O	1.827335	2.362830	-0.470193
H	1.716508	1.971501	-1.342703
O	-0.519285	1.799107	0.862026
H	-0.792627	2.509559	1.451212
H	0.959309	2.230864	-0.033717
H	-0.129179	1.098249	1.448256
O	-2.805817	-1.710347	0.294458
H	-3.194526	-1.563657	1.162494
O	-2.483082	0.717039	-0.774905
H	-1.851469	1.127127	-0.152017
O	1.112117	-1.097477	-1.365454
H	0.629158	-1.549659	-0.640590
O	-0.816596	0.100567	-2.869318
H	-1.256036	-0.617628	-3.334532
H	-0.109627	-0.341026	-2.346613
O	-0.237144	-2.196600	0.730713
H	-0.109236	-3.127460	0.938005
H	-1.211345	-2.071237	0.584253
O	0.683982	-0.102062	2.291111
H	1.586343	0.068685	1.951041
H	0.386924	-0.903501	1.817309

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	0.981010
O1	H2	0.962229
H4	O15	0.981837
H5	O13	0.991874
H6	O17	0.962111
O7	H8	0.962650
O7	H11	0.980508
O9	H12	0.993504
O9	H10	0.962600
O13	H14	0.962340
O15	H16	0.977290
O17	H18	0.981400
O19	H21	0.983885
O19	H20	0.961944
O22	H24	0.993093
O22	H23	0.962201
O25	H26	0.979315
O25	H27	0.977260

Solvation input


CPCM Dielectric	-0.08351428Eh
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	-686.59014190	Eh
Nuclear Repulsion	602.65744663	Eh
Electronic Energy	-1289.24758853	Eh
One Electron Energy	-2146.60966875	Eh
Two Electron Energy	857.36208022	Eh
Potential Energy	-1368.87822958	Eh
Kinetic Energy	682.28808768	Eh
Virial Ratio	2.00630533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19470	0.06577	-0.12894
y	-1.39271	-0.08715	-1.47987
z	0.28140	0.07039	0.35179
μ [Debye]			3.88021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5901419	Eh
Dispersion correction	-0.01050341	Eh
Final Single Point Energy	-686.52440144	Eh
CPCM Dielectric	-0.08351428	Eh
Nuclear Repulsion	602.65744663	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF113_orca
O	3.146785	0.543669	1.144930
H	3.337149	-0.224556	0.597686
H	2.748366	1.191129	0.524899
H	-1.934547	0.518165	-1.564565
H	-2.730310	-0.804938	-0.103471
H	1.537822	-0.351371	-0.932142
O	1.827335	2.362830	-0.470193
H	1.716508	1.971501	-1.342703
O	-0.519285	1.799107	0.862026
H	-0.792627	2.509559	1.451212
H	0.959309	2.230864	-0.033717
H	-0.129179	1.098249	1.448256
O	-2.805817	-1.710347	0.294458
H	-3.194526	-1.563657	1.162494
O	-2.483082	0.717039	-0.774905
H	-1.851469	1.127127	-0.152017
O	1.112117	-1.097477	-1.365454
H	0.629158	-1.549659	-0.640590
O	-0.816596	0.100567	-2.869318
H	-1.256036	-0.617628	-3.334532
H	-0.109627	-0.341026	-2.346613
O	-0.237144	-2.196600	0.730713
H	-0.109236	-3.127460	0.938005
H	-1.211345	-2.071237	0.584253
O	0.683982	-0.102062	2.291111
H	1.586343	0.068685	1.951041
H	0.386924	-0.903501	1.817309

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	0.981010
O1	H2	0.962229
H4	O15	0.981837
H5	O13	0.991874
H6	O17	0.962111
O7	H8	0.962650
O7	H11	0.980508
O9	H12	0.993504
O9	H10	0.962600
O13	H14	0.962340
O15	H16	0.977290
O17	H18	0.981400
O19	H21	0.983885
O19	H20	0.961944
O22	H24	0.993093
O22	H23	0.962201
O25	H26	0.979315
O25	H27	0.977260

Solvation input


CPCM Dielectric	-0.08349862Eh
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	-686.59015873	Eh
Nuclear Repulsion	602.65744663	Eh
Electronic Energy	-1289.24760536	Eh
One Electron Energy	-2146.61006336	Eh
Two Electron Energy	857.36245800	Eh
Potential Energy	-1368.87849051	Eh
Kinetic Energy	682.28833178	Eh
Virial Ratio	2.00630500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19470	0.06616	-0.12855
y	-1.39271	-0.08709	-1.47980
z	0.28140	0.07023	0.35162
μ [Debye]			3.87987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59015873	Eh
Dispersion correction	-0.01050341	Eh
Final Single Point Energy	-686.52441827	Eh
CPCM Dielectric	-0.08349862	Eh
Nuclear Repulsion	602.65744663	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF113_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497132
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