/8H2O/8h2O-solo/water CONF16

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF16_orca
O	1.068873	1.416854	-1.273272
H	1.249412	1.522855	-0.305313
H	1.555659	2.122704	-1.709924
H	-1.179258	-2.021887	-0.859379
H	-2.002371	0.779600	-1.131836
O	1.354685	1.512181	1.401140
H	0.418161	1.735505	1.583679
O	-1.448989	-1.548368	0.840262
H	-1.706580	-0.624234	0.761932
H	1.396560	0.543711	1.505059
H	-0.502808	-1.507139	1.088506
O	-0.916934	-2.252151	-1.776484
H	-0.848436	-3.212478	-1.765993
O	-1.666246	1.677589	-1.026171
H	-0.708125	1.600902	-1.213968
O	-1.352267	2.093519	1.671234
H	-1.713495	1.316754	2.109309
H	-1.538549	1.944493	0.716858
O	1.679397	-1.321928	-1.410274
H	0.797599	-1.688401	-1.628816
H	1.561357	-0.357761	-1.498520
O	1.267960	-1.287770	1.258817
H	1.787341	-1.952676	1.721834
H	1.508722	-1.366707	0.302914

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	0.990341
O1	H3	0.962211
H4	O12	0.981283
H5	O14	0.964639
O6	H7	0.979934
O6	H10	0.974929
O8	H9	0.962555
O8	H11	0.979073
O12	H13	0.962824
O14	H15	0.979359
O16	H18	0.983739
O16	H17	0.962164
O19	H21	0.975366
O19	H20	0.979607
O22	H24	0.988913
O22	H23	0.962414

Solvation input


CPCM Dielectric	-0.07688428Eh
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	-610.30028491	Eh
Nuclear Repulsion	495.55554204	Eh
Electronic Energy	-1105.85582695	Eh
One Electron Energy	-1827.62986950	Eh
Two Electron Energy	721.77404255	Eh
Potential Energy	-1216.75721098	Eh
Kinetic Energy	606.45692607	Eh
Virial Ratio	2.00633740

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08509	-0.02760	0.05750
y	-1.45215	-0.00720	-1.45935
z	0.25457	-0.00290	0.25166
μ [Debye]			3.76696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30028491	Eh
Dispersion correction	-0.0092058	Eh
Final Single Point Energy	-610.24158887	Eh
CPCM Dielectric	-0.07688428	Eh
Nuclear Repulsion	495.55554204	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF16_orca
O	1.068881	1.416678	-1.274404
H	1.252670	1.518838	-0.306755
H	1.556405	2.122650	-1.710470
H	-1.182112	-2.017015	-0.859676
H	-1.995096	0.773879	-1.132005
O	1.354286	1.514501	1.400724
H	0.418183	1.738265	1.584950
O	-1.446704	-1.547589	0.841608
H	-1.707650	-0.624208	0.767041
H	1.396205	0.545906	1.503476
H	-0.501576	-1.505261	1.094025
O	-0.919154	-2.247032	-1.776439
H	-0.853224	-3.207092	-1.769455
O	-1.664349	1.672063	-1.029079
H	-0.705171	1.600585	-1.215622
O	-1.352505	2.086946	1.669190
H	-1.711054	1.308836	2.106757
H	-1.542965	1.941501	0.716261
O	1.677854	-1.320370	-1.408366
H	0.795702	-1.685944	-1.627344
H	1.560940	-0.356337	-1.497846
O	1.267595	-1.286560	1.259434
H	1.786568	-1.951812	1.722119
H	1.507929	-1.366275	0.303470

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	0.990232
O1	H3	0.962408
H4	O12	0.981075
H5	O14	0.962664
O6	H7	0.979948
O6	H10	0.974932
O8	H9	0.962437
O8	H11	0.979170
O12	H13	0.962346
O14	H15	0.979760
O16	H18	0.982600
O16	H17	0.962017
O19	H21	0.975210
O19	H20	0.979688
O22	H24	0.988930
O22	H23	0.962274

Solvation input


CPCM Dielectric	-0.07666948Eh
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	-610.30032563	Eh
Nuclear Repulsion	495.82345359	Eh
Electronic Energy	-1106.12377922	Eh
One Electron Energy	-1828.17008542	Eh
Two Electron Energy	722.04630620	Eh
Potential Energy	-1216.76573541	Eh
Kinetic Energy	606.46540978	Eh
Virial Ratio	2.00632339

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.08652	-0.02530	0.06122
y	-1.44894	-0.00712	-1.45606
z	0.26102	-0.00173	0.25929
μ [Debye]			3.76245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30032563	Eh
Dispersion correction	-0.00921442	Eh
Final Single Point Energy	-610.24158267	Eh
CPCM Dielectric	-0.07666948	Eh
Nuclear Repulsion	495.82345359	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF16_orca
O	1.073960	1.415204	-1.276280
H	1.248586	1.525922	-0.308150
H	1.559577	2.121929	-1.713772
H	-1.186912	-2.006581	-0.855315
H	-1.981909	0.760941	-1.137450
O	1.354120	1.518855	1.400812
H	0.417255	1.741416	1.583574
O	-1.444315	-1.547775	0.850379
H	-1.709263	-0.625623	0.778813
H	1.397473	0.550365	1.502797
H	-0.497925	-1.505267	1.099145
O	-0.929003	-2.230349	-1.774764
H	-0.865259	-3.189998	-1.780474
O	-1.655399	1.658542	-1.038817
H	-0.694595	1.590765	-1.221716
O	-1.354402	2.073379	1.664609
H	-1.707831	1.295939	2.107067
H	-1.543332	1.922477	0.714172
O	1.672891	-1.318074	-1.403949
H	0.788744	-1.678848	-1.623637
H	1.560909	-0.353637	-1.494341
O	1.265976	-1.283553	1.261320
H	1.786086	-1.948672	1.722589
H	1.506192	-1.362251	0.304974

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	0.989964
O1	H3	0.962644
H4	O12	0.980804
H5	O14	0.960221
O6	H7	0.980128
O6	H10	0.974809
O8	H9	0.962124
O8	H11	0.979462
O12	H13	0.961781
O14	H15	0.980403
O16	H18	0.980712
O16	H17	0.961818
O19	H21	0.975115
O19	H20	0.979866
O22	H24	0.989189
O22	H23	0.962116

Solvation input


CPCM Dielectric	-0.07659411Eh
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	-610.30044357	Eh
Nuclear Repulsion	496.37976062	Eh
Electronic Energy	-1106.68020419	Eh
One Electron Energy	-1829.27370504	Eh
Two Electron Energy	722.59350085	Eh
Potential Energy	-1216.77530975	Eh
Kinetic Energy	606.47486618	Eh
Virial Ratio	2.00630789

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09168	-0.01861	0.07307
y	-1.44296	-0.00560	-1.44856
z	0.25941	-0.00046	0.25895
μ [Debye]			3.74492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30044357	Eh
Dispersion correction	-0.00923595	Eh
Final Single Point Energy	-610.24160167	Eh
CPCM Dielectric	-0.07659411	Eh
Nuclear Repulsion	496.37976062	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF16_orca
O	1.075456	1.417813	-1.277090
H	1.256039	1.523534	-0.309566
H	1.561901	2.123880	-1.714557
H	-1.190470	-1.998631	-0.853869
H	-1.973766	0.748741	-1.142525
O	1.353608	1.521946	1.400335
H	0.415737	1.741462	1.581788
O	-1.443225	-1.550068	0.855181
H	-1.711906	-0.628913	0.785333
H	1.399513	0.553737	1.503295
H	-0.496271	-1.504805	1.102079
O	-0.934038	-2.220294	-1.774235
H	-0.872783	-3.180121	-1.783915
O	-1.651729	1.648612	-1.043221
H	-0.690230	1.586042	-1.224828
O	-1.355264	2.066953	1.663892
H	-1.708531	1.289713	2.106761
H	-1.542080	1.915511	0.713043
O	1.670167	-1.315383	-1.402221
H	0.785840	-1.675800	-1.621755
H	1.558382	-0.350770	-1.493166
O	1.265579	-1.280961	1.262376
H	1.786086	-1.946228	1.723134
H	1.503592	-1.360887	0.305314

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	0.989894
O1	H3	0.962568
H4	O12	0.980798
H5	O14	0.960904
O6	H7	0.980160
O6	H10	0.974750
O8	H9	0.962078
O8	H11	0.979658
O12	H13	0.961828
O14	H15	0.980498
O16	H18	0.980790
O16	H17	0.961786
O19	H21	0.975318
O19	H20	0.979862
O22	H24	0.989447
O22	H23	0.962188

Solvation input


CPCM Dielectric	-0.07650095Eh
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	-610.30041878	Eh
Nuclear Repulsion	496.61989714	Eh
Electronic Energy	-1106.92031592	Eh
One Electron Energy	-1829.75292129	Eh
Two Electron Energy	722.83260537	Eh
Potential Energy	-1216.77099535	Eh
Kinetic Energy	606.47057657	Eh
Virial Ratio	2.00631497

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09984	-0.01631	0.08353
y	-1.44895	-0.00541	-1.45435
z	0.25515	-0.00041	0.25474
μ [Debye]			3.75895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30041878	Eh
Dispersion correction	-0.00924592	Eh
Final Single Point Energy	-610.24153248	Eh
CPCM Dielectric	-0.07650095	Eh
Nuclear Repulsion	496.61989714	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF16_orca
O	1.080646	1.420103	-1.277496
H	1.258950	1.528425	-0.309737
H	1.565259	2.126791	-1.715665
H	-1.195487	-1.991568	-0.852544
H	-1.967173	0.733953	-1.147280
O	1.354444	1.523540	1.399847
H	0.416683	1.743106	1.582078
O	-1.443661	-1.553446	0.858916
H	-1.713566	-0.632485	0.791183
H	1.398917	0.555312	1.502418
H	-0.496895	-1.506734	1.106961
O	-0.939649	-2.210119	-1.773927
H	-0.879139	-3.170151	-1.785595
O	-1.647562	1.636354	-1.046806
H	-0.685911	1.576725	-1.227775
O	-1.354456	2.062134	1.662668
H	-1.707865	1.285378	2.106474
H	-1.542493	1.910972	0.711156
O	1.666999	-1.313561	-1.401237
H	0.781248	-1.669660	-1.621783
H	1.559539	-0.348086	-1.491830
O	1.264031	-1.279832	1.262810
H	1.785904	-1.944479	1.723204
H	1.502820	-1.357617	0.305542

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	0.989992
O1	H3	0.962419
H4	O12	0.980900
H5	O14	0.962587
O6	H7	0.980211
O6	H10	0.974661
O8	H9	0.962084
O8	H11	0.979834
O12	H13	0.962008
O14	H15	0.980346
O16	H18	0.981623
O16	H17	0.961879
O19	H21	0.975652
O19	H20	0.979797
O22	H24	0.989663
O22	H23	0.962325

Solvation input


CPCM Dielectric	-0.07630626Eh
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	-610.30055958	Eh
Nuclear Repulsion	496.81940040	Eh
Electronic Energy	-1107.11995998	Eh
One Electron Energy	-1830.16121014	Eh
Two Electron Energy	723.04125017	Eh
Potential Energy	-1216.76501126	Eh
Kinetic Energy	606.46445168	Eh
Virial Ratio	2.00632536

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09922	-0.01515	0.08408
y	-1.44037	-0.00368	-1.44404
z	0.25575	0.00073	0.25648
μ [Debye]			3.73404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30055958	Eh
Dispersion correction	-0.00925374	Eh
Final Single Point Energy	-610.24163573	Eh
CPCM Dielectric	-0.07630626	Eh
Nuclear Repulsion	496.8194004	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF16_orca
O	1.114039	1.436986	-1.279418
H	1.282404	1.555860	-0.310420
H	1.590703	2.146051	-1.721202
H	-1.221368	-1.953194	-0.833445
H	-1.907292	0.627238	-1.179578
O	1.358342	1.538750	1.398192
H	0.417293	1.748091	1.578357
O	-1.445990	-1.577038	0.889919
H	-1.733240	-0.659526	0.841130
H	1.404513	0.570592	1.498066
H	-0.497918	-1.514095	1.134166
O	-0.979294	-2.134079	-1.768440
H	-0.933499	-3.096003	-1.815707
O	-1.623094	1.549589	-1.075077
H	-0.657082	1.527243	-1.244794
O	-1.354908	2.032792	1.646095
H	-1.699726	1.262080	2.108609
H	-1.543450	1.861425	0.694555
O	1.646052	-1.298393	-1.393708
H	0.751461	-1.629892	-1.617621
H	1.564013	-0.328508	-1.485400
O	1.256459	-1.267594	1.266705
H	1.784025	-1.930612	1.724225
H	1.488975	-1.342906	0.306341

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	0.990674
O1	H3	0.961850
H4	O12	0.982616
H5	O14	0.970783
O6	H7	0.980743
O6	H10	0.974390
O8	H9	0.962664
O8	H11	0.981050
O12	H13	0.964173
O14	H15	0.981062
O16	H18	0.985060
O16	H17	0.962713
O19	H21	0.977658
O19	H20	0.979960
O22	H24	0.990977
O22	H23	0.962935

Solvation input


CPCM Dielectric	-0.07533007Eh
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	-610.30077894	Eh
Nuclear Repulsion	498.19178981	Eh
Electronic Energy	-1108.49256875	Eh
One Electron Energy	-1832.94029792	Eh
Two Electron Energy	724.44772918	Eh
Potential Energy	-1216.71625108	Eh
Kinetic Energy	606.41547214	Eh
Virial Ratio	2.00640700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12202	-0.00834	0.11369
y	-1.43015	0.00404	-1.42611
z	0.25699	0.00647	0.26346
μ [Debye]			3.69752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30077894	Eh
Dispersion correction	-0.00931152	Eh
Final Single Point Energy	-610.24157636	Eh
CPCM Dielectric	-0.07533007	Eh
Nuclear Repulsion	498.19178981	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF16_orca
O	1.104317	1.432177	-1.278048
H	1.275452	1.546610	-0.309284
H	1.583092	2.141394	-1.717894
H	-1.211074	-1.968222	-0.838734
H	-1.929040	0.664945	-1.166517
O	1.357339	1.533757	1.399321
H	0.417016	1.746560	1.578091
O	-1.446336	-1.570601	0.879588
H	-1.727562	-0.651937	0.824591
H	1.403014	0.565415	1.499763
H	-0.498264	-1.513037	1.122703
O	-0.965622	-2.160427	-1.769643
H	-0.915989	-3.121406	-1.806092
O	-1.631750	1.578608	-1.064081
H	-0.667877	1.541715	-1.238254
O	-1.355396	2.045237	1.649655
H	-1.702673	1.273554	2.107798
H	-1.541800	1.876170	0.699080
O	1.653295	-1.303340	-1.397222
H	0.761282	-1.642620	-1.618996
H	1.563383	-0.335176	-1.488202
O	1.258995	-1.271436	1.264934
H	1.784919	-1.934633	1.723387
H	1.492751	-1.348382	0.305618

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	0.990397
O1	H3	0.962122
H4	O12	0.981723
H5	O14	0.966258
O6	H7	0.980536
O6	H10	0.974608
O8	H9	0.962318
O8	H11	0.980438
O12	H13	0.962950
O14	H15	0.980178
O16	H18	0.983322
O16	H17	0.962284
O19	H21	0.976577
O19	H20	0.979787
O22	H24	0.990379
O22	H23	0.962603

Solvation input


CPCM Dielectric	-0.07577460Eh
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	-610.30074237	Eh
Nuclear Repulsion	497.70387925	Eh
Electronic Energy	-1108.00462162	Eh
One Electron Energy	-1831.94265315	Eh
Two Electron Energy	723.93803153	Eh
Potential Energy	-1216.74225596	Eh
Kinetic Energy	606.44151359	Eh
Virial Ratio	2.00636373

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11399	-0.01215	0.10184
y	-1.43748	0.00072	-1.43677
z	0.25641	0.00468	0.26109
μ [Debye]			3.72080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30074237	Eh
Dispersion correction	-0.00929038	Eh
Final Single Point Energy	-610.24166836	Eh
CPCM Dielectric	-0.0757746	Eh
Nuclear Repulsion	497.70387925	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF16_orca
O	1.106889	1.432443	-1.277512
H	1.276277	1.546290	-0.308532
H	1.584197	2.143642	-1.716174
H	-1.209839	-1.970791	-0.836606
H	-1.923689	0.662357	-1.162663
O	1.357846	1.533872	1.400097
H	0.417493	1.748943	1.575499
O	-1.447346	-1.573329	0.880672
H	-1.731539	-0.655269	0.829191
H	1.402258	0.565312	1.500544
H	-0.498964	-1.514300	1.121100
O	-0.966106	-2.160085	-1.768378
H	-0.920072	-3.120649	-1.810642
O	-1.633100	1.575645	-1.062234
H	-0.669108	1.544908	-1.237059
O	-1.356293	2.047178	1.645545
H	-1.703666	1.277382	2.106217
H	-1.540949	1.873134	0.696892
O	1.652865	-1.304479	-1.398342
H	0.759140	-1.640014	-1.619364
H	1.567419	-0.336245	-1.488263
O	1.258375	-1.271313	1.264249
H	1.786202	-1.933185	1.721975
H	1.493178	-1.346533	0.305343

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	0.990240
O1	H3	0.962316
H4	O12	0.981548
H5	O14	0.963651
O6	H7	0.980452
O6	H10	0.974767
O8	H9	0.962419
O8	H11	0.980162
O12	H13	0.962595
O14	H15	0.980199
O16	H18	0.982004
O16	H17	0.962015
O19	H21	0.976147
O19	H20	0.979887
O22	H24	0.990097
O22	H23	0.962387

Solvation input


CPCM Dielectric	-0.07579581Eh
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	-610.30075529	Eh
Nuclear Repulsion	497.70160689	Eh
Electronic Energy	-1108.00236218	Eh
One Electron Energy	-1831.93968181	Eh
Two Electron Energy	723.93731963	Eh
Potential Energy	-1216.76200487	Eh
Kinetic Energy	606.46124958	Eh
Virial Ratio	2.00633100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11826	-0.01380	0.10447
y	-1.42740	-0.00260	-1.43000
z	0.25742	0.00509	0.26251
μ [Debye]			3.70504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30075529	Eh
Dispersion correction	-0.00928895	Eh
Final Single Point Energy	-610.24170457	Eh
CPCM Dielectric	-0.07579581	Eh
Nuclear Repulsion	497.70160689	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF16_orca
O	1.111505	1.435582	-1.276958
H	1.278262	1.549444	-0.307662
H	1.588500	2.147808	-1.714442
H	-1.210735	-1.970654	-0.834288
H	-1.918480	0.657088	-1.157733
O	1.357802	1.535933	1.401106
H	0.416575	1.747970	1.575076
O	-1.448285	-1.577830	0.883976
H	-1.735861	-0.660778	0.835114
H	1.405916	0.567311	1.500329
H	-0.499586	-1.516654	1.122056
O	-0.967475	-2.155979	-1.766894
H	-0.925713	-3.116074	-1.816188
O	-1.631513	1.570289	-1.062821
H	-0.667786	1.541066	-1.236224
O	-1.358278	2.048509	1.640986
H	-1.703915	1.278871	2.102889
H	-1.540862	1.870951	0.693382
O	1.652609	-1.302763	-1.399407
H	0.759706	-1.641632	-1.618121
H	1.565020	-0.335704	-1.492064
O	1.258660	-1.268616	1.263717
H	1.786526	-1.930280	1.721409
H	1.488866	-1.348958	0.304312

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	0.990105
O1	H3	0.962384
H4	O12	0.981466
H5	O14	0.961922
O6	H7	0.980374
O6	H10	0.974879
O8	H9	0.962326
O8	H11	0.980028
O12	H13	0.962266
O14	H15	0.979639
O16	H18	0.981232
O16	H17	0.961853
O19	H21	0.975428
O19	H20	0.979767
O22	H24	0.989903
O22	H23	0.962249

Solvation input


CPCM Dielectric	-0.07589869Eh
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	-610.30073041	Eh
Nuclear Repulsion	497.70563601	Eh
Electronic Energy	-1108.00636642	Eh
One Electron Energy	-1831.93935310	Eh
Two Electron Energy	723.93298668	Eh
Potential Energy	-1216.76759430	Eh
Kinetic Energy	606.46686390	Eh
Virial Ratio	2.00632164

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11352	-0.01566	0.09786
y	-1.44038	-0.00536	-1.44574
z	0.25839	0.00488	0.26328
μ [Debye]			3.74349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30073041	Eh
Dispersion correction	-0.00928796	Eh
Final Single Point Energy	-610.24171903	Eh
CPCM Dielectric	-0.07589869	Eh
Nuclear Repulsion	497.70563601	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF16_orca
O	1.111505	1.435582	-1.276958
H	1.278262	1.549444	-0.307662
H	1.588500	2.147808	-1.714442
H	-1.210735	-1.970654	-0.834288
H	-1.918480	0.657088	-1.157733
O	1.357802	1.535933	1.401106
H	0.416575	1.747970	1.575076
O	-1.448285	-1.577830	0.883976
H	-1.735861	-0.660778	0.835114
H	1.405916	0.567311	1.500329
H	-0.499586	-1.516654	1.122056
O	-0.967475	-2.155979	-1.766894
H	-0.925713	-3.116074	-1.816188
O	-1.631513	1.570289	-1.062821
H	-0.667786	1.541066	-1.236224
O	-1.358278	2.048509	1.640986
H	-1.703915	1.278871	2.102889
H	-1.540862	1.870951	0.693382
O	1.652609	-1.302763	-1.399407
H	0.759706	-1.641632	-1.618121
H	1.565020	-0.335704	-1.492064
O	1.258660	-1.268616	1.263717
H	1.786526	-1.930280	1.721409
H	1.488866	-1.348958	0.304312

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	0.990105
O1	H3	0.962384
H4	O12	0.981466
H5	O14	0.961922
O6	H7	0.980374
O6	H10	0.974879
O8	H9	0.962326
O8	H11	0.980028
O12	H13	0.962266
O14	H15	0.979639
O16	H18	0.981232
O16	H17	0.961853
O19	H21	0.975428
O19	H20	0.979767
O22	H24	0.989903
O22	H23	0.962249

Solvation input


CPCM Dielectric	-0.07590025Eh
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	-610.30071665	Eh
Nuclear Repulsion	497.70563601	Eh
Electronic Energy	-1108.00635266	Eh
One Electron Energy	-1831.93853737	Eh
Two Electron Energy	723.93218471	Eh
Potential Energy	-1216.76654563	Eh
Kinetic Energy	606.46582898	Eh
Virial Ratio	2.00632334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11352	-0.01578	0.09774
y	-1.44038	-0.00568	-1.44606
z	0.25839	0.00470	0.26309
μ [Debye]			3.74419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30071665	Eh
Dispersion correction	-0.00928796	Eh
Final Single Point Energy	-610.24170527	Eh
CPCM Dielectric	-0.07590025	Eh
Nuclear Repulsion	497.70563601	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-solo/water CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495703
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16O8
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