/9H2O/9Agua-solo/water CONF107

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF107_orca
O	3.326554	-0.630050	1.357254
H	3.335883	-0.923139	2.273463
H	2.750035	0.162717	1.355582
H	-2.292165	2.463646	-1.688397
H	2.002448	-1.759902	0.687160
H	-2.325364	-1.064349	-0.784518
O	0.419441	-0.813537	-1.924244
H	0.719823	-1.078267	-2.800455
O	-2.458403	0.171407	0.431807
H	-1.700741	-0.093541	1.020713
H	-0.519392	-1.111134	-1.859956
H	-3.254081	0.088884	0.968452
O	1.211034	-2.253354	0.390547
H	0.980984	-1.838112	-0.461120
O	-1.959524	2.574158	-0.790871
H	-2.191146	1.741211	-0.329057
O	-2.094878	-1.725957	-1.475286
H	-1.816430	-2.504708	-0.975607
O	1.503659	1.419315	1.298685
H	1.228050	1.635219	0.368629
H	1.648150	2.264546	1.737017
O	0.691609	1.868758	-1.188854
H	-0.229217	2.176537	-1.055206
H	0.606853	0.946038	-1.498573
O	-0.382526	-0.541648	1.914205
H	0.215825	0.223848	1.827151
H	0.081605	-1.245256	1.413777

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	0.980233
O1	H2	0.961991
H4	O15	0.963543
H5	O13	0.978678
H6	O17	0.983875
O7	H8	0.963357
O7	H11	0.986967
O9	H10	0.995520
O9	H12	0.963276
O13	H14	0.975031
O15	H16	0.980164
O17	H18	0.966264
O19	H21	0.963031
O19	H20	0.993770
O22	H24	0.976996
O22	H23	0.980056
O25	H26	0.975493
O25	H27	0.980260

Solvation input


CPCM Dielectric	-0.07227815Eh
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	-686.59206751	Eh
Nuclear Repulsion	604.34720256	Eh
Electronic Energy	-1290.93927007	Eh
One Electron Energy	-2150.88621498	Eh
Two Electron Energy	859.94694491	Eh
Potential Energy	-1368.84313508	Eh
Kinetic Energy	682.25106757	Eh
Virial Ratio	2.00636276

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05944	-0.28221	-1.34165
y	-0.04490	0.11765	0.07275
z	0.14364	-0.08455	0.05909
μ [Debye]			3.41852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59206751	Eh
Dispersion correction	-0.01047008	Eh
Final Single Point Energy	-686.52322139	Eh
CPCM Dielectric	-0.07227815	Eh
Nuclear Repulsion	604.34720256	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF107_orca
O	3.316293	-0.637731	1.349691
H	3.342493	-0.914040	2.271040
H	2.747270	0.159564	1.349841
H	-2.301627	2.462692	-1.676840
H	2.002852	-1.775630	0.700105
H	-2.324065	-1.066395	-0.785926
O	0.422050	-0.812736	-1.923205
H	0.724494	-1.083796	-2.795698
O	-2.458714	0.165823	0.431835
H	-1.698357	-0.088382	1.022538
H	-0.514554	-1.114797	-1.859156
H	-3.252129	0.088420	0.971643
O	1.205756	-2.248381	0.389610
H	1.000279	-1.825072	-0.463544
O	-1.950811	2.569610	-0.787118
H	-2.191248	1.739971	-0.324356
O	-2.089563	-1.719921	-1.481699
H	-1.839805	-2.509538	-0.988643
O	1.503110	1.421965	1.301918
H	1.222785	1.637342	0.373001
H	1.647545	2.265883	1.740895
O	0.694487	1.863473	-1.187171
H	-0.227387	2.173427	-1.066668
H	0.605265	0.945240	-1.508486
O	-0.384422	-0.536485	1.915427
H	0.214780	0.229477	1.831593
H	0.081317	-1.236656	1.411779

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	0.979524
O1	H2	0.962246
H4	O15	0.962345
H5	O13	0.977375
H6	O17	0.982948
O7	H8	0.962388
O7	H11	0.986190
O9	H10	0.995838
O9	H12	0.962752
O13	H14	0.974312
O15	H16	0.979928
O17	H18	0.963835
O19	H21	0.962164
O19	H20	0.993910
O22	H24	0.976911
O22	H23	0.980023
O25	H26	0.976099
O25	H27	0.980211

Solvation input


CPCM Dielectric	-0.07158472Eh
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	-686.59245993	Eh
Nuclear Repulsion	604.87776534	Eh
Electronic Energy	-1291.47022528	Eh
One Electron Energy	-2152.02227883	Eh
Two Electron Energy	860.55205355	Eh
Potential Energy	-1368.86677719	Eh
Kinetic Energy	682.27431725	Eh
Virial Ratio	2.00632904

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06248	-0.27844	-1.34091
y	-0.03623	0.11668	0.08045
z	0.15360	-0.08383	0.06978
μ [Debye]			3.41906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59245993	Eh
Dispersion correction	-0.01047114	Eh
Final Single Point Energy	-686.52351244	Eh
CPCM Dielectric	-0.07158472	Eh
Nuclear Repulsion	604.87776534	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF107_orca
O	3.310333	-0.644034	1.344859
H	3.349440	-0.905960	2.270292
H	2.742605	0.153624	1.344774
H	-2.313026	2.458259	-1.664374
H	2.002948	-1.771006	0.700818
H	-2.322414	-1.063682	-0.793669
O	0.427046	-0.813967	-1.919740
H	0.730934	-1.091708	-2.789174
O	-2.458389	0.159924	0.433726
H	-1.697475	-0.095179	1.024076
H	-0.509325	-1.117242	-1.855606
H	-3.250662	0.087220	0.975384
O	1.206065	-2.243838	0.393634
H	0.998474	-1.822021	-0.459130
O	-1.942654	2.565239	-0.782815
H	-2.184816	1.738020	-0.316769
O	-2.087211	-1.711432	-1.494127
H	-1.864588	-2.512482	-1.007771
O	1.501124	1.425613	1.303072
H	1.225356	1.636728	0.371515
H	1.645067	2.269746	1.740843
O	0.697138	1.860027	-1.188942
H	-0.226190	2.165656	-1.066936
H	0.606824	0.942593	-1.512933
O	-0.384702	-0.529134	1.917204
H	0.213401	0.238330	1.834134
H	0.082761	-1.225943	1.409832

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	0.979068
O1	H2	0.962580
H4	O15	0.962168
H5	O13	0.976194
H6	O17	0.982620
O7	H8	0.961979
O7	H11	0.986347
O9	H10	0.996283
O9	H12	0.962484
O13	H14	0.973771
O15	H16	0.979864
O17	H18	0.963216
O19	H21	0.961729
O19	H20	0.994191
O22	H24	0.977145
O22	H23	0.980219
O25	H26	0.976539
O25	H27	0.980556

Solvation input


CPCM Dielectric	-0.07152879Eh
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	-686.59267378	Eh
Nuclear Repulsion	605.25887518	Eh
Electronic Energy	-1291.85154896	Eh
One Electron Energy	-2152.81103395	Eh
Two Electron Energy	860.95948500	Eh
Potential Energy	-1368.87994931	Eh
Kinetic Energy	682.28727553	Eh
Virial Ratio	2.00631024

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08888	-0.27288	-1.36176
y	-0.04315	0.11620	0.07305
z	0.15945	-0.08217	0.07728
μ [Debye]			3.47187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59267378	Eh
Dispersion correction	-0.01047897	Eh
Final Single Point Energy	-686.52359421	Eh
CPCM Dielectric	-0.07152879	Eh
Nuclear Repulsion	605.25887518	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF107_orca
O	3.305066	-0.648659	1.337874
H	3.358393	-0.898945	2.265966
H	2.739878	0.150534	1.339909
H	-2.323507	2.454644	-1.648862
H	2.000552	-1.768827	0.710136
H	-2.322055	-1.059395	-0.804176
O	0.431414	-0.817272	-1.916058
H	0.739645	-1.103339	-2.781448
O	-2.458181	0.151175	0.436878
H	-1.694185	-0.095909	1.028062
H	-0.506063	-1.119854	-1.854224
H	-3.248633	0.082403	0.981702
O	1.201944	-2.238204	0.399534
H	0.999145	-1.815564	-0.454232
O	-1.934360	2.558121	-0.774554
H	-2.177387	1.731707	-0.307497
O	-2.088022	-1.698992	-1.512613
H	-1.891128	-2.514119	-1.037763
O	1.499179	1.430456	1.301875
H	1.222077	1.639175	0.370088
H	1.642439	2.274632	1.739792
O	0.700479	1.855899	-1.192787
H	-0.225245	2.156464	-1.070794
H	0.612998	0.936828	-1.513818
O	-0.384604	-0.520083	1.919696
H	0.213253	0.247891	1.834757
H	0.084940	-1.217387	1.414427

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	0.978852
O1	H2	0.962726
H4	O15	0.962578
H5	O13	0.977017
H6	O17	0.982720
O7	H8	0.962154
O7	H11	0.987037
O9	H10	0.997115
O9	H12	0.962485
O13	H14	0.973996
O15	H16	0.979880
O17	H18	0.963681
O19	H21	0.961732
O19	H20	0.994272
O22	H24	0.977448
O22	H23	0.980911
O25	H26	0.976950
O25	H27	0.980817

Solvation input


CPCM Dielectric	-0.07141221Eh
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	-686.59288962	Eh
Nuclear Repulsion	605.63156384	Eh
Electronic Energy	-1292.22445346	Eh
One Electron Energy	-2153.59937409	Eh
Two Electron Energy	861.37492063	Eh
Potential Energy	-1368.88085118	Eh
Kinetic Energy	682.28796155	Eh
Virial Ratio	2.00630955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09931	-0.26646	-1.36577
y	-0.05322	0.11397	0.06074
z	0.17674	-0.08134	0.09540
μ [Debye]			3.48340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59288962	Eh
Dispersion correction	-0.01048556	Eh
Final Single Point Energy	-686.52364523	Eh
CPCM Dielectric	-0.07141221	Eh
Nuclear Repulsion	605.63156384	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF107_orca
O	3.303474	-0.648785	1.333454
H	3.364615	-0.895279	2.261439
H	2.739989	0.151567	1.337250
H	-2.327706	2.451797	-1.635656
H	1.998981	-1.763294	0.715709
H	-2.323714	-1.053598	-0.813674
O	0.434377	-0.823372	-1.911535
H	0.749007	-1.114519	-2.773190
O	-2.456763	0.143783	0.441045
H	-1.691667	-0.101864	1.032374
H	-0.505930	-1.120931	-1.856578
H	-3.246912	0.076360	0.986591
O	1.198043	-2.233349	0.408886
H	0.993357	-1.814318	-0.446634
O	-1.929269	2.550521	-0.765243
H	-2.171961	1.723464	-0.298813
O	-2.092034	-1.684826	-1.530801
H	-1.909043	-2.510200	-1.069091
O	1.497314	1.434538	1.299620
H	1.223703	1.640297	0.366135
H	1.639578	2.279829	1.736057
O	0.702042	1.851817	-1.196719
H	-0.224634	2.150279	-1.073110
H	0.616929	0.930883	-1.513899
O	-0.383288	-0.512169	1.923665
H	0.213493	0.256340	1.833616
H	0.086002	-1.211555	1.420591

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	0.978822
O1	H2	0.962109
H4	O15	0.962350
H5	O13	0.978056
H6	O17	0.983054
O7	H8	0.962397
O7	H11	0.987795
O9	H10	0.997689
O9	H12	0.962550
O13	H14	0.974370
O15	H16	0.980041
O17	H18	0.963278
O19	H21	0.961890
O19	H20	0.994281
O22	H24	0.977736
O22	H23	0.981370
O25	H26	0.977171
O25	H27	0.981049

Solvation input


CPCM Dielectric	-0.07135421Eh
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	-686.59306235	Eh
Nuclear Repulsion	605.92130980	Eh
Electronic Energy	-1292.51437216	Eh
One Electron Energy	-2154.20196053	Eh
Two Electron Energy	861.68758837	Eh
Potential Energy	-1368.87975527	Eh
Kinetic Energy	682.28669291	Eh
Virial Ratio	2.00631167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10180	-0.26159	-1.36339
y	-0.06747	0.11051	0.04304
z	0.17011	-0.08103	0.08907
μ [Debye]			3.47457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59306235	Eh
Dispersion correction	-0.01049107	Eh
Final Single Point Energy	-686.52368703	Eh
CPCM Dielectric	-0.07135421	Eh
Nuclear Repulsion	605.9213098	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF107_orca
O	3.300258	-0.644945	1.320255
H	3.387660	-0.881836	2.248732
H	2.743089	0.159573	1.329074
H	-2.338120	2.444071	-1.598262
H	1.990191	-1.748166	0.733348
H	-2.328626	-1.032742	-0.842450
O	0.444039	-0.844678	-1.896859
H	0.779776	-1.148092	-2.746874
O	-2.451671	0.120813	0.452683
H	-1.681842	-0.111563	1.046535
H	-0.505808	-1.122473	-1.867488
H	-3.241094	0.053507	0.999450
O	1.184399	-2.222972	0.440092
H	0.971052	-1.814972	-0.420004
O	-1.916601	2.525078	-0.736970
H	-2.158808	1.695671	-0.272771
O	-2.104991	-1.636001	-1.587522
H	-1.963622	-2.494104	-1.167914
O	1.494858	1.445716	1.290196
H	1.223213	1.645163	0.354634
H	1.632695	2.294387	1.722162
O	0.705299	1.838909	-1.210235
H	-0.222088	2.132297	-1.075506
H	0.625964	0.913304	-1.516314
O	-0.378428	-0.491405	1.936630
H	0.216327	0.277912	1.832708
H	0.090734	-1.198910	1.443060

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	0.978654
O1	H2	0.962199
H4	O15	0.962322
H5	O13	0.980174
H6	O17	0.984412
O7	H8	0.962967
O7	H11	0.990072
O9	H10	0.999648
O9	H12	0.962639
O13	H14	0.975575
O15	H16	0.980847
O17	H18	0.965607
O19	H21	0.962204
O19	H20	0.994408
O22	H24	0.978122
O22	H23	0.981975
O25	H26	0.977948
O25	H27	0.981981

Solvation input


CPCM Dielectric	-0.07123831Eh
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	-686.59346619	Eh
Nuclear Repulsion	606.67815446	Eh
Electronic Energy	-1293.27162065	Eh
One Electron Energy	-2155.78329270	Eh
Two Electron Energy	862.51167205	Eh
Potential Energy	-1368.85565285	Eh
Kinetic Energy	682.26218666	Eh
Virial Ratio	2.00634841

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.11006	-0.25204	-1.36210
y	-0.09822	0.09778	-0.00045
z	0.15447	-0.08176	0.07271
μ [Debye]			3.46712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59346619	Eh
Dispersion correction	-0.0105043	Eh
Final Single Point Energy	-686.52373977	Eh
CPCM Dielectric	-0.07123831	Eh
Nuclear Repulsion	606.67815446	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF107_orca
O	3.303384	-0.640523	1.320700
H	3.387759	-0.882880	2.247382
H	2.744934	0.163031	1.330202
H	-2.334830	2.445264	-1.598488
H	1.989533	-1.750026	0.734603
H	-2.330578	-1.028056	-0.847753
O	0.441947	-0.846785	-1.895404
H	0.779885	-1.148660	-2.744658
O	-2.450295	0.120005	0.452157
H	-1.681651	-0.114812	1.046077
H	-0.508229	-1.122349	-1.869871
H	-3.240772	0.050124	0.997062
O	1.183084	-2.224147	0.443288
H	0.969535	-1.817023	-0.417220
O	-1.919104	2.523936	-0.734908
H	-2.161350	1.693216	-0.272900
O	-2.109522	-1.633934	-1.590008
H	-1.957557	-2.484488	-1.168500
O	1.496474	1.445449	1.289181
H	1.225823	1.643501	0.352974
H	1.633546	2.295320	1.718974
O	0.703527	1.838572	-1.210405
H	-0.223411	2.131919	-1.074869
H	0.625062	0.913184	-1.516429
O	-0.377733	-0.492144	1.938714
H	0.216782	0.276884	1.833392
H	0.091607	-1.201030	1.447099

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	0.978599
O1	H2	0.961559
H4	O15	0.961659
H5	O13	0.979804
H6	O17	0.983309
O7	H8	0.962581
O7	H11	0.989657
O9	H10	0.999347
O9	H12	0.962631
O13	H14	0.975616
O15	H16	0.980933
O17	H18	0.961356
O19	H21	0.962181
O19	H20	0.994465
O22	H24	0.977829
O22	H23	0.981650
O25	H26	0.977724
O25	H27	0.982082

Solvation input


CPCM Dielectric	-0.07122039Eh
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	-686.59343294	Eh
Nuclear Repulsion	606.63739092	Eh
Electronic Energy	-1293.23082386	Eh
One Electron Energy	-2155.68845050	Eh
Two Electron Energy	862.45762664	Eh
Potential Energy	-1368.88349449	Eh
Kinetic Energy	682.29006155	Eh
Virial Ratio	2.00630725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09658	-0.25351	-1.35010
y	-0.09800	0.09558	-0.00243
z	0.14187	-0.08217	0.05970
μ [Debye]			3.43503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59343294	Eh
Dispersion correction	-0.01050335	Eh
Final Single Point Energy	-686.52376129	Eh
CPCM Dielectric	-0.07122039	Eh
Nuclear Repulsion	606.63739092	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF107_orca
O	3.304784	-0.637124	1.318952
H	3.392568	-0.878347	2.245750
H	2.746186	0.166184	1.328750
H	-2.337728	2.444876	-1.593827
H	1.988868	-1.752771	0.738582
H	-2.330017	-1.024130	-0.849849
O	0.444462	-0.849891	-1.892034
H	0.784440	-1.153365	-2.739399
O	-2.448397	0.117426	0.453251
H	-1.680819	-0.119421	1.047395
H	-0.505962	-1.122121	-1.870191
H	-3.239805	0.045583	0.996455
O	1.181054	-2.224494	0.449615
H	0.968591	-1.818557	-0.411589
O	-1.919063	2.520293	-0.731230
H	-2.162511	1.689549	-0.269740
O	-2.111606	-1.621486	-1.599559
H	-1.973839	-2.481133	-1.188095
O	1.498192	1.446689	1.287850
H	1.228836	1.641968	0.350569
H	1.634417	2.298019	1.714737
O	0.702256	1.836945	-1.211476
H	-0.225032	2.128690	-1.076496
H	0.625148	0.911976	-1.518150
O	-0.376742	-0.490614	1.942975
H	0.216996	0.278509	1.835719
H	0.092559	-1.199680	1.451320

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	0.978484
O1	H2	0.961691
H4	O15	0.961791
H5	O13	0.979075
H6	O17	0.983160
O7	H8	0.962138
O7	H11	0.988884
O9	H10	0.999139
O9	H12	0.962579
O13	H14	0.975499
O15	H16	0.981007
O17	H18	0.962951
O19	H21	0.962056
O19	H20	0.994576
O22	H24	0.977529
O22	H23	0.981426
O25	H26	0.977537
O25	H27	0.982213

Solvation input


CPCM Dielectric	-0.07119364Eh
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	-686.59345514	Eh
Nuclear Repulsion	606.67656359	Eh
Electronic Energy	-1293.27001872	Eh
One Electron Energy	-2155.77856180	Eh
Two Electron Energy	862.50854307	Eh
Potential Energy	-1368.88041377	Eh
Kinetic Energy	682.28695863	Eh
Virial Ratio	2.00631186

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10453	-0.25739	-1.36192
y	-0.11625	0.09322	-0.02303
z	0.12923	-0.08317	0.04606
μ [Debye]			3.46421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59345514	Eh
Dispersion correction	-0.01050039	Eh
Final Single Point Energy	-686.52378438	Eh
CPCM Dielectric	-0.07119364	Eh
Nuclear Repulsion	606.67656359	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF107_orca
O	3.309388	-0.635633	1.322798
H	3.388480	-0.877317	2.250475
H	2.747819	0.165864	1.328134
H	-2.337388	2.444578	-1.604852
H	1.991673	-1.757462	0.733774
H	-2.328805	-1.026351	-0.844661
O	0.445108	-0.846001	-1.893290
H	0.779110	-1.146372	-2.743748
O	-2.449141	0.122314	0.449522
H	-1.681791	-0.111499	1.044370
H	-0.503605	-1.119105	-1.866541
H	-3.240510	0.048669	0.992508
O	1.186437	-2.230355	0.444618
H	0.972383	-1.822657	-0.414605
O	-1.925034	2.526290	-0.739766
H	-2.167688	1.696666	-0.276191
O	-2.108974	-1.628174	-1.589603
H	-1.971812	-2.484774	-1.169963
O	1.502289	1.443098	1.288248
H	1.225035	1.642355	0.354394
H	1.640399	2.292898	1.717165
O	0.699994	1.840203	-1.208708
H	-0.226686	2.133254	-1.073900
H	0.619991	0.916612	-1.517951
O	-0.377536	-0.498667	1.942003
H	0.217090	0.269860	1.839773
H	0.091641	-1.204740	1.446610

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	0.978665
O1	H2	0.961900
H4	O15	0.961814
H5	O13	0.977570
H6	O17	0.982576
O7	H8	0.961800
O7	H11	0.987602
O9	H10	0.998668
O9	H12	0.962560
O13	H14	0.974834
O15	H16	0.980846
O17	H18	0.963678
O19	H21	0.961875
O19	H20	0.994312
O22	H24	0.977268
O22	H23	0.981218
O25	H26	0.977069
O25	H27	0.981876

Solvation input


CPCM Dielectric	-0.07134640Eh
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	-686.59330310	Eh
Nuclear Repulsion	606.31028915	Eh
Electronic Energy	-1292.90359225	Eh
One Electron Energy	-2155.02246434	Eh
Two Electron Energy	862.11887210	Eh
Potential Energy	-1368.88764380	Eh
Kinetic Energy	682.29434070	Eh
Virial Ratio	2.00630074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12346	-0.26381	-1.38727
y	-0.10460	0.09478	-0.00983
z	0.13580	-0.08361	0.05219
μ [Debye]			3.52873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5933031	Eh
Dispersion correction	-0.01049114	Eh
Final Single Point Energy	-686.52378853	Eh
CPCM Dielectric	-0.0713464	Eh
Nuclear Repulsion	606.31028915	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF107_orca
O	3.309388	-0.635633	1.322798
H	3.388480	-0.877317	2.250475
H	2.747819	0.165864	1.328134
H	-2.337388	2.444578	-1.604852
H	1.991673	-1.757462	0.733774
H	-2.328805	-1.026351	-0.844661
O	0.445108	-0.846001	-1.893290
H	0.779110	-1.146372	-2.743748
O	-2.449141	0.122314	0.449522
H	-1.681791	-0.111499	1.044370
H	-0.503605	-1.119105	-1.866541
H	-3.240510	0.048669	0.992508
O	1.186437	-2.230355	0.444618
H	0.972383	-1.822657	-0.414605
O	-1.925034	2.526290	-0.739766
H	-2.167688	1.696666	-0.276191
O	-2.108974	-1.628174	-1.589603
H	-1.971812	-2.484774	-1.169963
O	1.502289	1.443098	1.288248
H	1.225035	1.642355	0.354394
H	1.640399	2.292898	1.717165
O	0.699994	1.840203	-1.208708
H	-0.226686	2.133254	-1.073900
H	0.619991	0.916612	-1.517951
O	-0.377536	-0.498667	1.942003
H	0.217090	0.269860	1.839773
H	0.091641	-1.204740	1.446610

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	0.978665
O1	H2	0.961900
H4	O15	0.961814
H5	O13	0.977570
H6	O17	0.982576
O7	H8	0.961800
O7	H11	0.987602
O9	H10	0.998668
O9	H12	0.962560
O13	H14	0.974834
O15	H16	0.980846
O17	H18	0.963678
O19	H21	0.961875
O19	H20	0.994312
O22	H24	0.977268
O22	H23	0.981218
O25	H26	0.977069
O25	H27	0.981876

Solvation input


CPCM Dielectric	-0.07134518Eh
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	-686.59327728	Eh
Nuclear Repulsion	606.31028915	Eh
Electronic Energy	-1292.90356642	Eh
One Electron Energy	-2155.02043898	Eh
Two Electron Energy	862.11687256	Eh
Potential Energy	-1368.88574732	Eh
Kinetic Energy	682.29247005	Eh
Virial Ratio	2.00630347

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12346	-0.26408	-1.38754
y	-0.10460	0.09508	-0.00952
z	0.13580	-0.08355	0.05225
μ [Debye]			3.52942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59327728	Eh
Dispersion correction	-0.01049114	Eh
Final Single Point Energy	-686.5237627	Eh
CPCM Dielectric	-0.07134518	Eh
Nuclear Repulsion	606.31028915	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF107_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497123
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

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