/8H2O/8h2O-solo/water CONF17

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF17_orca
O	1.046799	0.623079	-1.638557
H	1.055668	1.022118	-0.741353
H	0.225530	0.113370	-1.698679
H	-1.273374	-1.111565	-0.515304
H	-1.841804	0.850632	-1.302052
O	0.973852	1.360000	0.965402
H	0.075962	1.445141	1.318136
O	-1.127463	-1.372668	1.082762
H	-0.180819	-1.448977	1.290186
H	1.302876	0.506794	1.289757
H	-1.408928	-0.515476	1.443577
O	-1.345637	-0.838722	-1.472994
H	-1.917157	-1.479461	-1.895679
O	-1.935437	1.777060	-1.004017
H	-1.132281	2.222855	-1.287344
O	-1.748905	1.285749	1.603685
H	-2.384320	1.770078	2.130839
H	-1.919138	1.527152	0.659563
O	2.564559	-1.460147	-1.016672
H	2.139063	-0.626210	-1.343754
H	2.279161	-2.154532	-1.611972
O	1.617675	-1.312375	1.457562
H	2.251039	-1.683197	2.072160
H	2.007161	-1.422534	0.554311

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	0.981981
O1	H3	0.968453
H4	O12	0.998416
H5	O14	0.977681
O6	H7	0.968440
O6	H10	0.970270
O8	H9	0.972102
O8	H11	0.971693
O12	H13	0.956997
O14	H15	0.961284
O16	H18	0.989253
O16	H17	0.957193
O19	H20	0.991706
O19	H21	0.958126
O22	H24	0.989796
O22	H23	0.957282

Solvation input


CPCM Dielectric	-0.05543494Eh
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	-610.30145635	Eh
Nuclear Repulsion	511.38308872	Eh
Electronic Energy	-1121.68454507	Eh
One Electron Energy	-1860.35904125	Eh
Two Electron Energy	738.67449618	Eh
Potential Energy	-1216.86012873	Eh
Kinetic Energy	606.55867238	Eh
Virial Ratio	2.00617052

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67608	-0.16390	-0.83999
y	-0.92206	-0.10314	-1.02520
z	0.33964	0.06758	0.40722
μ [Debye]			3.52426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30145635	Eh
Dispersion correction	-0.00975243	Eh
Final Single Point Energy	-610.23538519	Eh
CPCM Dielectric	-0.05543494	Eh
Nuclear Repulsion	511.38308872	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF17_orca
O	1.065457	0.653089	-1.637995
H	1.010849	1.016387	-0.722711
H	0.265418	0.106766	-1.734802
H	-1.274698	-1.118864	-0.514758
H	-1.864612	0.850390	-1.282705
O	1.025055	1.397246	1.007919
H	0.097435	1.466631	1.299722
O	-1.141923	-1.397367	1.101275
H	-0.185771	-1.450493	1.289509
H	1.303189	0.504528	1.288173
H	-1.417209	-0.520238	1.427112
O	-1.337374	-0.834121	-1.468756
H	-1.906834	-1.472126	-1.908662
O	-1.996071	1.789347	-1.028150
H	-1.169843	2.222844	-1.269846
O	-1.745598	1.288235	1.592489
H	-2.373868	1.772519	2.135861
H	-1.918114	1.553223	0.655067
O	2.616036	-1.446963	-1.029244
H	2.103821	-0.655800	-1.345783
H	2.294305	-2.176273	-1.571623
O	1.623627	-1.312256	1.444150
H	2.247922	-1.688266	2.071344
H	2.002883	-1.470257	0.541978

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	0.986262
O1	H3	0.973603
H4	O12	0.997557
H5	O14	0.981692
O6	H7	0.974906
O6	H10	0.976138
O8	H9	0.975951
O8	H11	0.975350
O12	H13	0.961692
O14	H15	0.963841
O16	H18	0.989313
O16	H17	0.961513
O19	H20	0.994233
O19	H21	0.964147
O22	H24	0.991319
O22	H23	0.961509

Solvation input


CPCM Dielectric	-0.06032849Eh
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	-610.30343018	Eh
Nuclear Repulsion	507.44516786	Eh
Electronic Energy	-1117.74859804	Eh
One Electron Energy	-1852.24785583	Eh
Two Electron Energy	734.49925778	Eh
Potential Energy	-1216.73453686	Eh
Kinetic Energy	606.43110668	Eh
Virial Ratio	2.00638543

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83531	-0.15248	-0.98779
y	-1.10991	-0.10602	-1.21593
z	0.32837	0.05948	0.38785
μ [Debye]			4.10218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30343018	Eh
Dispersion correction	-0.00966497	Eh
Final Single Point Energy	-610.23855477	Eh
CPCM Dielectric	-0.06032849	Eh
Nuclear Repulsion	507.44516786	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF17_orca
O	1.088975	0.656148	-1.641656
H	1.026702	1.004655	-0.721794
H	0.274557	0.134472	-1.746674
H	-1.277384	-1.130014	-0.517436
H	-1.894612	0.849753	-1.284473
O	1.068776	1.414842	1.028572
H	0.132938	1.485322	1.295987
O	-1.164540	-1.417493	1.120593
H	-0.201987	-1.460263	1.288054
H	1.315361	0.503830	1.291655
H	-1.424297	-0.523642	1.420703
O	-1.332471	-0.826950	-1.463943
H	-1.892874	-1.462064	-1.923940
O	-2.066420	1.790723	-1.049720
H	-1.228323	2.226997	-1.251904
O	-1.726819	1.297962	1.578170
H	-2.345075	1.776074	2.142192
H	-1.947609	1.545365	0.646829
O	2.649825	-1.453551	-1.040100
H	2.125854	-0.666821	-1.336529
H	2.268215	-2.187243	-1.546326
O	1.613029	-1.326422	1.424846
H	2.217162	-1.691957	2.081708
H	2.045098	-1.461527	0.544726

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	0.985637
O1	H3	0.972857
H4	O12	0.995368
H5	O14	0.984912
O6	H7	0.975844
O6	H10	0.979775
O8	H9	0.977947
O8	H11	0.978013
O12	H13	0.963856
O14	H15	0.966240
O16	H18	0.988611
O16	H17	0.963822
O19	H20	0.990636
O19	H21	0.969636
O22	H24	0.989721
O22	H23	0.964396

Solvation input


CPCM Dielectric	-0.06268960Eh
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	-610.30334205	Eh
Nuclear Repulsion	504.50152248	Eh
Electronic Energy	-1114.80486453	Eh
One Electron Energy	-1846.25485328	Eh
Two Electron Energy	731.44998874	Eh
Potential Energy	-1216.68518849	Eh
Kinetic Energy	606.38184644	Eh
Virial Ratio	2.00646704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88811	-0.14767	-1.03579
y	-1.10502	-0.10915	-1.21417
z	0.39059	0.04432	0.43491
μ [Debye]			4.20452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30334205	Eh
Dispersion correction	-0.00957257	Eh
Final Single Point Energy	-610.23946893	Eh
CPCM Dielectric	-0.0626896	Eh
Nuclear Repulsion	504.50152248	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF17_orca
O	1.109850	0.660852	-1.648283
H	1.059381	1.006352	-0.731155
H	0.285212	0.155879	-1.743620
H	-1.290330	-1.133280	-0.522777
H	-1.937394	0.843864	-1.298440
O	1.098227	1.423492	1.036086
H	0.164825	1.494024	1.300387
O	-1.184494	-1.430424	1.135741
H	-0.219971	-1.470725	1.290423
H	1.342576	0.517757	1.303381
H	-1.433638	-0.531908	1.427764
O	-1.328121	-0.818510	-1.463444
H	-1.877808	-1.449769	-1.941670
O	-2.127254	1.778407	-1.060275
H	-1.297656	2.226358	-1.258724
O	-1.707204	1.299933	1.571867
H	-2.312430	1.775009	2.152847
H	-1.951515	1.555020	0.650116
O	2.669891	-1.458524	-1.038929
H	2.155533	-0.673459	-1.338912
H	2.281806	-2.191452	-1.530741
O	1.598636	-1.325992	1.418529
H	2.190031	-1.694634	2.084443
H	2.035928	-1.480049	0.544928

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	0.981347
O1	H3	0.971656
H4	O12	0.992654
H5	O14	0.982924
O6	H7	0.972661
O6	H10	0.975453
O8	H9	0.977679
O8	H11	0.977078
O12	H13	0.964025
O14	H15	0.963470
O16	H18	0.987108
O16	H17	0.964123
O19	H20	0.985333
O19	H21	0.964195
O22	H24	0.989008
O22	H23	0.963891

Solvation input


CPCM Dielectric	-0.06291905Eh
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	-610.30300861	Eh
Nuclear Repulsion	502.67775284	Eh
Electronic Energy	-1112.98076145	Eh
One Electron Energy	-1842.60689455	Eh
Two Electron Energy	729.62613309	Eh
Potential Energy	-1216.72242936	Eh
Kinetic Energy	606.41942075	Eh
Virial Ratio	2.00640413

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88606	-0.14367	-1.02973
y	-1.08996	-0.11540	-1.20536
z	0.40425	0.03219	0.43644
μ [Debye]			4.17948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30300861	Eh
Dispersion correction	-0.00948248	Eh
Final Single Point Energy	-610.24002559	Eh
CPCM Dielectric	-0.06291905	Eh
Nuclear Repulsion	502.67775284	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF17_orca
O	1.124197	0.673889	-1.652282
H	1.089247	1.021649	-0.738216
H	0.298800	0.168901	-1.734526
H	-1.298137	-1.129919	-0.533586
H	-1.979164	0.836746	-1.304634
O	1.129590	1.433438	1.047407
H	0.192680	1.508102	1.296125
O	-1.201985	-1.435610	1.143898
H	-0.239478	-1.483762	1.295654
H	1.359842	0.520995	1.304803
H	-1.443284	-0.538630	1.438639
O	-1.325348	-0.809854	-1.469377
H	-1.863756	-1.440868	-1.957146
O	-2.175483	1.766361	-1.063799
H	-1.359488	2.227543	-1.275930
O	-1.681910	1.305173	1.572620
H	-2.280695	1.776695	2.159705
H	-1.957707	1.539347	0.655212
O	2.687776	-1.463236	-1.038820
H	2.176193	-0.681156	-1.348276
H	2.293291	-2.204598	-1.508615
O	1.581161	-1.334780	1.415824
H	2.163727	-1.704987	2.085650
H	2.034010	-1.473190	0.549206

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	0.978609
O1	H3	0.971111
H4	O12	0.989387
H5	O14	0.980167
O6	H7	0.972232
O6	H10	0.975613
O8	H9	0.975586
O8	H11	0.974510
O12	H13	0.962279
O14	H15	0.961008
O16	H18	0.986174
O16	H17	0.962053
O19	H20	0.984444
O19	H21	0.962260
O22	H24	0.987551
O22	H23	0.961823

Solvation input


CPCM Dielectric	-0.06319391Eh
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	-610.30250166	Eh
Nuclear Repulsion	501.00886692	Eh
Electronic Energy	-1111.31136858	Eh
One Electron Energy	-1839.25618365	Eh
Two Electron Energy	727.94481508	Eh
Potential Energy	-1216.75257138	Eh
Kinetic Energy	606.45006973	Eh
Virial Ratio	2.00635243

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90720	-0.14227	-1.04947
y	-1.10529	-0.12344	-1.22873
z	0.39381	0.02306	0.41687
μ [Debye]			4.24179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30250166	Eh
Dispersion correction	-0.00940622	Eh
Final Single Point Energy	-610.24030687	Eh
CPCM Dielectric	-0.06319391	Eh
Nuclear Repulsion	501.00886692	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF17_orca
O	1.129611	0.681176	-1.654907
H	1.105677	1.034432	-0.742706
H	0.304192	0.175053	-1.729156
H	-1.307211	-1.130871	-0.538736
H	-1.992092	0.828309	-1.302243
O	1.142608	1.438061	1.052339
H	0.203817	1.512895	1.292978
O	-1.212275	-1.441652	1.149346
H	-0.248780	-1.492270	1.293347
H	1.371493	0.525890	1.306172
H	-1.447951	-0.541721	1.439819
O	-1.321550	-0.809457	-1.472961
H	-1.850080	-1.441325	-1.969680
O	-2.205182	1.756805	-1.065705
H	-1.399189	2.235726	-1.284928
O	-1.669025	1.305225	1.571382
H	-2.258779	1.778856	2.165480
H	-1.950860	1.543616	0.659907
O	2.698174	-1.466587	-1.038483
H	2.191265	-0.682055	-1.349352
H	2.291194	-2.211558	-1.494126
O	1.572889	-1.334589	1.415294
H	2.148835	-1.712832	2.085657
H	2.027301	-1.472864	0.550792

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	0.978506
O1	H3	0.971077
H4	O12	0.988073
H5	O14	0.981561
O6	H7	0.972027
O6	H10	0.974102
O8	H9	0.975511
O8	H11	0.974574
O12	H13	0.961941
O14	H15	0.962834
O16	H18	0.983386
O16	H17	0.961815
O19	H20	0.984422
O19	H21	0.963444
O22	H24	0.986394
O22	H23	0.961337

Solvation input


CPCM Dielectric	-0.06360952Eh
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	-610.30223699	Eh
Nuclear Repulsion	500.08883884	Eh
Electronic Energy	-1110.39107583	Eh
One Electron Energy	-1837.42417651	Eh
Two Electron Energy	727.03310069	Eh
Potential Energy	-1216.75493710	Eh
Kinetic Energy	606.45270011	Eh
Virial Ratio	2.00634763

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90034	-0.14305	-1.04338
y	-1.08930	-0.12910	-1.21840
z	0.39172	0.02379	0.41551
μ [Debye]			4.21187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30223699	Eh
Dispersion correction	-0.00936717	Eh
Final Single Point Energy	-610.24039578	Eh
CPCM Dielectric	-0.06360952	Eh
Nuclear Repulsion	500.08883884	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF17_orca
O	1.129927	0.685540	-1.654666
H	1.110950	1.042710	-0.743061
H	0.306003	0.176404	-1.725058
H	-1.306601	-1.133522	-0.542406
H	-1.997134	0.824492	-1.301426
O	1.149238	1.441825	1.054832
H	0.208493	1.518721	1.288324
O	-1.217526	-1.443868	1.150899
H	-0.253414	-1.496438	1.291078
H	1.374218	0.527502	1.304993
H	-1.450025	-0.541478	1.437882
O	-1.320414	-0.807828	-1.474601
H	-1.838184	-1.444344	-1.977480
O	-2.216508	1.750773	-1.063417
H	-1.419143	2.240704	-1.293513
O	-1.656493	1.308021	1.571843
H	-2.240690	1.782163	2.171554
H	-1.953564	1.536941	0.662272
O	2.698178	-1.468856	-1.036830
H	2.195819	-0.681920	-1.348555
H	2.291290	-2.212053	-1.490821
O	1.567978	-1.333652	1.416737
H	2.139259	-1.719092	2.087707
H	2.022426	-1.474470	0.553246

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	0.979262
O1	H3	0.971095
H4	O12	0.987550
H5	O14	0.981208
O6	H7	0.972334
O6	H10	0.974260
O8	H9	0.975667
O8	H11	0.975050
O12	H13	0.962354
O14	H15	0.963726
O16	H18	0.983857
O16	H17	0.962159
O19	H20	0.984279
O19	H21	0.961253
O22	H24	0.985885
O22	H23	0.961835

Solvation input


CPCM Dielectric	-0.06370038Eh
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	-610.30220552	Eh
Nuclear Repulsion	499.85612795	Eh
Electronic Energy	-1110.15833347	Eh
One Electron Energy	-1836.97410420	Eh
Two Electron Energy	726.81577073	Eh
Potential Energy	-1216.75165882	Eh
Kinetic Energy	606.44945330	Eh
Virial Ratio	2.00635297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89817	-0.14693	-1.04510
y	-1.09671	-0.13253	-1.22924
z	0.37052	0.02329	0.39380
μ [Debye]			4.22148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30220552	Eh
Dispersion correction	-0.0093551	Eh
Final Single Point Energy	-610.24043315	Eh
CPCM Dielectric	-0.06370038	Eh
Nuclear Repulsion	499.85612795	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF17_orca
O	1.128272	0.688950	-1.652229
H	1.111480	1.047248	-0.740472
H	0.305992	0.176910	-1.720564
H	-1.305453	-1.135750	-0.545204
H	-1.998367	0.821563	-1.299835
O	1.149938	1.443908	1.056398
H	0.207999	1.520360	1.285746
O	-1.218791	-1.444734	1.149146
H	-0.254621	-1.497936	1.288606
H	1.374166	0.528777	1.304192
H	-1.450882	-0.542372	1.435801
O	-1.317933	-0.806931	-1.476384
H	-1.825431	-1.447953	-1.984750
O	-2.220263	1.745848	-1.059597
H	-1.431089	2.242416	-1.302474
O	-1.648193	1.307868	1.571298
H	-2.226667	1.783957	2.175424
H	-1.950021	1.537548	0.663990
O	2.696865	-1.469079	-1.037579
H	2.194479	-0.681773	-1.348635
H	2.280525	-2.213222	-1.485113
O	1.565648	-1.332412	1.417112
H	2.132203	-1.723900	2.089446
H	2.024224	-1.471009	0.555201

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	0.979776
O1	H3	0.971081
H4	O12	0.987610
H5	O14	0.980436
O6	H7	0.972468
O6	H10	0.974241
O8	H9	0.975655
O8	H11	0.974830
O12	H13	0.962756
O14	H15	0.963517
O16	H18	0.983393
O16	H17	0.962425
O19	H20	0.984377
O19	H21	0.963003
O22	H24	0.986099
O22	H23	0.962435

Solvation input


CPCM Dielectric	-0.06377588Eh
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	-610.30231378	Eh
Nuclear Repulsion	500.00297225	Eh
Electronic Energy	-1110.30528602	Eh
One Electron Energy	-1837.27779057	Eh
Two Electron Energy	726.97250455	Eh
Potential Energy	-1216.74708214	Eh
Kinetic Energy	606.44476836	Eh
Virial Ratio	2.00636092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90107	-0.15101	-1.05209
y	-1.10035	-0.13359	-1.23394
z	0.36210	0.02476	0.38686
μ [Debye]			4.23739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30231378	Eh
Dispersion correction	-0.00935902	Eh
Final Single Point Energy	-610.24045849	Eh
CPCM Dielectric	-0.06377588	Eh
Nuclear Repulsion	500.00297225	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF17_orca
O	1.124797	0.688183	-1.649425
H	1.104711	1.044749	-0.736912
H	0.302691	0.176100	-1.720496
H	-1.301897	-1.136106	-0.544518
H	-1.991988	0.821587	-1.297563
O	1.143818	1.442599	1.054808
H	0.202508	1.517593	1.286894
O	-1.214803	-1.442822	1.145539
H	-0.251227	-1.495808	1.288512
H	1.370895	0.528601	1.303988
H	-1.448700	-0.541635	1.433765
O	-1.315209	-0.808957	-1.476818
H	-1.823459	-1.449840	-1.983306
O	-2.212702	1.746607	-1.058204
H	-1.422109	2.239773	-1.300632
O	-1.648636	1.307721	1.569956
H	-2.227594	1.784250	2.172694
H	-1.946367	1.539599	0.661913
O	2.689523	-1.468505	-1.037013
H	2.186841	-0.680812	-1.346694
H	2.276184	-2.209955	-1.489990
O	1.567438	-1.331443	1.418833
H	2.136495	-1.722175	2.088875
H	2.022870	-1.471030	0.555315

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	0.979910
O1	H3	0.971153
H4	O12	0.988123
H5	O14	0.980647
O6	H7	0.972395
O6	H10	0.974190
O8	H9	0.975565
O8	H11	0.974638
O12	H13	0.962070
O14	H15	0.962819
O16	H18	0.983338
O16	H17	0.962063
O19	H20	0.984404
O19	H21	0.962177
O22	H24	0.986188
O22	H23	0.962005

Solvation input


CPCM Dielectric	-0.06365195Eh
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	-610.30252115	Eh
Nuclear Repulsion	500.54858692	Eh
Electronic Energy	-1110.85110807	Eh
One Electron Energy	-1838.36392895	Eh
Two Electron Energy	727.51282088	Eh
Potential Energy	-1216.75999961	Eh
Kinetic Energy	606.45747847	Eh
Virial Ratio	2.00634017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89778	-0.15428	-1.05206
y	-1.10027	-0.13172	-1.23200
z	0.36332	0.02729	0.39061
μ [Debye]			4.23591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30252115	Eh
Dispersion correction	-0.00938097	Eh
Final Single Point Energy	-610.24047049	Eh
CPCM Dielectric	-0.06365195	Eh
Nuclear Repulsion	500.54858692	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF17_orca
O	1.124797	0.688183	-1.649425
H	1.104711	1.044749	-0.736912
H	0.302691	0.176100	-1.720496
H	-1.301897	-1.136106	-0.544518
H	-1.991988	0.821587	-1.297563
O	1.143818	1.442599	1.054808
H	0.202508	1.517593	1.286894
O	-1.214803	-1.442822	1.145539
H	-0.251227	-1.495808	1.288512
H	1.370895	0.528601	1.303988
H	-1.448700	-0.541635	1.433765
O	-1.315209	-0.808957	-1.476818
H	-1.823459	-1.449840	-1.983306
O	-2.212702	1.746607	-1.058204
H	-1.422109	2.239773	-1.300632
O	-1.648636	1.307721	1.569956
H	-2.227594	1.784250	2.172694
H	-1.946367	1.539599	0.661913
O	2.689523	-1.468505	-1.037013
H	2.186841	-0.680812	-1.346694
H	2.276184	-2.209955	-1.489990
O	1.567438	-1.331443	1.418833
H	2.136495	-1.722175	2.088875
H	2.022870	-1.471030	0.555315

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	0.979910
O1	H3	0.971153
H4	O12	0.988123
H5	O14	0.980647
O6	H7	0.972395
O6	H10	0.974190
O8	H9	0.975565
O8	H11	0.974638
O12	H13	0.962070
O14	H15	0.962819
O16	H18	0.983338
O16	H17	0.962063
O19	H20	0.984404
O19	H21	0.962177
O22	H24	0.986188
O22	H23	0.962005

Solvation input


CPCM Dielectric	-0.06365311Eh
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	-610.30248627	Eh
Nuclear Repulsion	500.54858692	Eh
Electronic Energy	-1110.85107319	Eh
One Electron Energy	-1838.36200665	Eh
Two Electron Energy	727.51093346	Eh
Potential Energy	-1216.75781145	Eh
Kinetic Energy	606.45532518	Eh
Virial Ratio	2.00634368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89778	-0.15449	-1.05227
y	-1.10027	-0.13170	-1.23197
z	0.36332	0.02735	0.39067
μ [Debye]			4.23622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30248627	Eh
Dispersion correction	-0.00938097	Eh
Final Single Point Energy	-610.24043562	Eh
CPCM Dielectric	-0.06365311	Eh
Nuclear Repulsion	500.54858692	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-solo/water CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495705
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