/9H2O/9Agua-solo/water CONF75

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF75_orca
O	0.600132	-1.490120	-1.736593
H	1.402641	-1.384287	-1.197928
H	-0.109497	-1.621007	-1.075488
H	-3.029151	0.633660	-0.698195
H	-1.596102	-2.380811	0.630323
H	2.386444	0.097143	0.133447
O	-2.030143	2.044481	-0.627338
H	-1.306480	1.744469	-1.212393
O	1.544973	1.644498	0.204371
H	1.109452	1.593117	-0.663060
H	-1.662757	1.982133	0.258637
H	0.868745	1.328451	0.831843
O	-1.328073	-1.544690	0.232678
H	-2.160405	-1.138469	-0.111795
O	-3.488918	-0.239529	-0.703766
H	-3.538468	-0.484494	-1.637387
O	2.698827	-0.838619	0.145403
H	3.636679	-0.801918	-0.075392
O	0.084287	1.133418	-2.143935
H	0.263621	1.400575	-3.052908
H	0.259275	0.162490	-2.092403
O	-0.278043	0.390521	2.040485
H	0.479414	-0.101203	2.416635
H	-0.671266	-0.236133	1.407905
O	2.010035	-1.073791	2.823854
H	2.331291	-1.076617	1.896896
H	2.534191	-0.390871	3.262622

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	0.972307
O1	H3	0.978654
H4	O15	0.986851
H5	O13	0.963877
H6	O17	0.986599
O7	H11	0.961151
O7	H8	0.977745
O9	H12	0.975136
O9	H10	0.971985
O13	H14	0.988157
O15	H16	0.966494
O17	H18	0.964191
O19	H21	0.987916
O19	H20	0.964243
O22	H24	0.973384
O22	H23	0.978275
O25	H27	0.966249
O25	H26	0.981053

Solvation input


CPCM Dielectric	-0.07390872Eh
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	-686.58935340	Eh
Nuclear Repulsion	603.57682710	Eh
Electronic Energy	-1290.16618050	Eh
One Electron Energy	-2149.03374980	Eh
Two Electron Energy	858.86756930	Eh
Potential Energy	-1368.82040552	Eh
Kinetic Energy	682.23105212	Eh
Virial Ratio	2.00638831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30803	-0.05461	1.25342
y	-0.60438	-0.09423	-0.69861
z	-1.20606	-0.27039	-1.47645
μ [Debye]			5.23328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5893534	Eh
Dispersion correction	-0.01061465	Eh
Final Single Point Energy	-686.52159776	Eh
CPCM Dielectric	-0.07390872	Eh
Nuclear Repulsion	603.5768271	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF75_orca
O	0.598468	-1.487663	-1.733898
H	1.401775	-1.376626	-1.197811
H	-0.107589	-1.617677	-1.068684
H	-3.034830	0.630410	-0.697771
H	-1.593851	-2.375581	0.636254
H	2.384884	0.097572	0.129636
O	-2.035945	2.041772	-0.637081
H	-1.305079	1.751735	-1.219603
O	1.548997	1.634384	0.203639
H	1.097730	1.599006	-0.658593
H	-1.664646	1.993899	0.249842
H	0.873759	1.328629	0.838476
O	-1.329942	-1.543617	0.230202
H	-2.163677	-1.137338	-0.109909
O	-3.487629	-0.244963	-0.707891
H	-3.536207	-0.482037	-1.639826
O	2.696288	-0.837298	0.144972
H	3.632326	-0.800650	-0.077005
O	0.084051	1.132501	-2.142438
H	0.274625	1.398512	-3.047328
H	0.253946	0.160573	-2.091309
O	-0.263216	0.390830	2.027113
H	0.480546	-0.110575	2.413621
H	-0.683803	-0.251112	1.426241
O	2.011074	-1.071088	2.823030
H	2.337662	-1.072918	1.900596
H	2.541007	-0.398283	3.262040

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	0.972122
O1	H3	0.978739
H4	O15	0.985600
H5	O13	0.962648
H6	O17	0.985490
O7	H11	0.962698
O7	H8	0.978580
O9	H12	0.975936
O9	H10	0.973826
O13	H14	0.987852
O15	H16	0.962843
O17	H18	0.962696
O19	H21	0.987989
O19	H20	0.962240
O22	H24	0.974695
O22	H23	0.976718
O25	H27	0.962406
O25	H26	0.978544

Solvation input


CPCM Dielectric	-0.07262469Eh
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	-686.58978927	Eh
Nuclear Repulsion	604.16998090	Eh
Electronic Energy	-1290.75977017	Eh
One Electron Energy	-2150.26723177	Eh
Two Electron Energy	859.50746160	Eh
Potential Energy	-1368.84804435	Eh
Kinetic Energy	682.25825508	Eh
Virial Ratio	2.00634882

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.28540	-0.06720	1.21820
y	-0.57614	-0.09361	-0.66976
z	-1.13736	-0.26558	-1.40294
μ [Debye]			5.02019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58978927	Eh
Dispersion correction	-0.010619	Eh
Final Single Point Energy	-686.52178851	Eh
CPCM Dielectric	-0.07262469	Eh
Nuclear Repulsion	604.1699809	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF75_orca
O	0.594617	-1.484106	-1.728595
H	1.398768	-1.371791	-1.193937
H	-0.109558	-1.612853	-1.060655
H	-3.036322	0.628770	-0.702335
H	-1.595310	-2.371570	0.644277
H	2.380682	0.101586	0.130381
O	-2.041854	2.045406	-0.648324
H	-1.310343	1.751529	-1.228894
O	1.545054	1.628121	0.209300
H	1.095200	1.593841	-0.654585
H	-1.667179	2.007011	0.238429
H	0.869703	1.313009	0.841032
O	-1.333157	-1.541690	0.234432
H	-2.165544	-1.137336	-0.111796
O	-3.485938	-0.247477	-0.709598
H	-3.536429	-0.484080	-1.639908
O	2.693688	-0.833091	0.142517
H	3.628417	-0.794277	-0.081530
O	0.083322	1.133775	-2.139289
H	0.286949	1.399671	-3.040612
H	0.253983	0.161720	-2.087237
O	-0.259677	0.384206	2.028288
H	0.490041	-0.112001	2.407862
H	-0.672000	-0.254936	1.420150
O	2.014561	-1.073003	2.823746
H	2.340015	-1.072963	1.902274
H	2.549067	-0.405072	3.261121

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	0.972179
O1	H3	0.979072
H4	O15	0.984894
H5	O13	0.961976
H6	O17	0.985769
O7	H11	0.963424
O7	H8	0.979047
O9	H12	0.976975
O9	H10	0.974598
O13	H14	0.988051
O15	H16	0.961253
O17	H18	0.961989
O19	H21	0.988294
O19	H20	0.961534
O22	H24	0.973830
O22	H23	0.975897
O25	H27	0.960794
O25	H26	0.977257

Solvation input


CPCM Dielectric	-0.07284526Eh
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	-686.59005934	Eh
Nuclear Repulsion	604.52448073	Eh
Electronic Energy	-1291.11454007	Eh
One Electron Energy	-2150.95181508	Eh
Two Electron Energy	859.83727501	Eh
Potential Energy	-1368.86729855	Eh
Kinetic Energy	682.27723921	Eh
Virial Ratio	2.00632121

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31422	-0.07554	1.23867
y	-0.56935	-0.09434	-0.66370
z	-1.14942	-0.26376	-1.41319
μ [Debye]			5.06571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59005934	Eh
Dispersion correction	-0.01063506	Eh
Final Single Point Energy	-686.5218727	Eh
CPCM Dielectric	-0.07284526	Eh
Nuclear Repulsion	604.52448073	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF75_orca
O	0.588667	-1.477075	-1.718696
H	1.393158	-1.364456	-1.183989
H	-0.114885	-1.605391	-1.049261
H	-3.038424	0.626247	-0.710775
H	-1.596015	-2.365054	0.658401
H	2.373088	0.107555	0.132993
O	-2.053234	2.053616	-0.670428
H	-1.320181	1.754589	-1.247334
O	1.538237	1.617879	0.216751
H	1.088291	1.584090	-0.647646
H	-1.674986	2.029713	0.215677
H	0.863331	1.293756	0.847027
O	-1.337365	-1.537775	0.241766
H	-2.169626	-1.135140	-0.108695
O	-3.482879	-0.252210	-0.713607
H	-3.535535	-0.490320	-1.643073
O	2.691683	-0.826864	0.136630
H	3.624553	-0.781975	-0.093018
O	0.082452	1.136637	-2.133779
H	0.312334	1.402488	-3.029325
H	0.250913	0.163637	-2.078836
O	-0.244900	0.376844	2.022759
H	0.500971	-0.123131	2.405686
H	-0.662367	-0.263518	1.418542
O	2.022743	-1.078357	2.824725
H	2.345502	-1.076928	1.903038
H	2.565291	-0.416455	3.260983

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	0.972523
O1	H3	0.979589
H4	O15	0.984497
H5	O13	0.961704
H6	O17	0.987246
O7	H11	0.963756
O7	H8	0.979594
O9	H12	0.978673
O9	H10	0.975077
O13	H14	0.988735
O15	H16	0.960925
O17	H18	0.961769
O19	H21	0.989003
O19	H20	0.962042
O22	H24	0.974382
O22	H23	0.976182
O25	H27	0.960621
O25	H26	0.976567

Solvation input


CPCM Dielectric	-0.07272259Eh
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	-686.59054774	Eh
Nuclear Repulsion	605.05257221	Eh
Electronic Energy	-1291.64311995	Eh
One Electron Energy	-2152.02068082	Eh
Two Electron Energy	860.37756087	Eh
Potential Energy	-1368.87355264	Eh
Kinetic Energy	682.28300490	Eh
Virial Ratio	2.00631343

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32729	-0.09466	1.23262
y	-0.57074	-0.09623	-0.66697
z	-1.13354	-0.25699	-1.39053
μ [Debye]			5.01822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59054774	Eh
Dispersion correction	-0.0106546	Eh
Final Single Point Energy	-686.52196992	Eh
CPCM Dielectric	-0.07272259	Eh
Nuclear Repulsion	605.05257221	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF75_orca
O	0.581736	-1.470169	-1.705938
H	1.387542	-1.356989	-1.172150
H	-0.121114	-1.599355	-1.035461
H	-3.040673	0.625465	-0.723519
H	-1.598430	-2.357993	0.673676
H	2.364879	0.112535	0.132895
O	-2.066505	2.063727	-0.698088
H	-1.329118	1.764698	-1.269902
O	1.527978	1.607187	0.226377
H	1.075062	1.576407	-0.636832
H	-1.689110	2.052203	0.188081
H	0.854910	1.277764	0.858685
O	-1.341669	-1.532031	0.252812
H	-2.173945	-1.131033	-0.101821
O	-3.479742	-0.255917	-0.717967
H	-3.533734	-0.502072	-1.646446
O	2.691779	-0.821154	0.129417
H	3.622327	-0.768495	-0.109933
O	0.083526	1.138949	-2.128892
H	0.341928	1.404960	-3.017713
H	0.248759	0.164816	-2.069729
O	-0.230041	0.368279	2.019608
H	0.514035	-0.133964	2.405482
H	-0.651081	-0.271333	1.416010
O	2.034610	-1.088965	2.823985
H	2.355581	-1.084548	1.901250
H	2.581418	-0.430573	3.262639

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	0.973171
O1	H3	0.979912
H4	O15	0.984706
H5	O13	0.961907
H6	O17	0.989268
O7	H11	0.963252
O7	H8	0.979862
O9	H12	0.980486
O9	H10	0.975300
O13	H14	0.989569
O15	H16	0.962071
O17	H18	0.962279
O19	H21	0.989817
O19	H20	0.963087
O22	H24	0.975043
O22	H23	0.977137
O25	H27	0.961715
O25	H26	0.976976

Solvation input


CPCM Dielectric	-0.07261486Eh
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	-686.59099612	Eh
Nuclear Repulsion	605.42783516	Eh
Electronic Energy	-1292.01883128	Eh
One Electron Energy	-2152.79988311	Eh
Two Electron Energy	860.78105182	Eh
Potential Energy	-1368.86613425	Eh
Kinetic Energy	682.27513814	Eh
Virial Ratio	2.00632569

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33668	-0.11464	1.22204
y	-0.56377	-0.09869	-0.66247
z	-1.12153	-0.25068	-1.37221
μ [Debye]			4.96479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59099612	Eh
Dispersion correction	-0.01066742	Eh
Final Single Point Energy	-686.52204764	Eh
CPCM Dielectric	-0.07261486	Eh
Nuclear Repulsion	605.42783516	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF75_orca
O	0.577821	-1.466809	-1.697062
H	1.384897	-1.353882	-1.164459
H	-0.124990	-1.595565	-1.026453
H	-3.041592	0.626737	-0.734981
H	-1.601952	-2.352427	0.682432
H	2.361104	0.116349	0.135480
O	-2.075372	2.070457	-0.718995
H	-1.335086	1.770221	-1.286037
O	1.519740	1.604408	0.233341
H	1.066490	1.573189	-0.629427
H	-1.701945	2.066130	0.168458
H	0.849488	1.269513	0.867196
O	-1.344120	-1.526229	0.262167
H	-2.175959	-1.125961	-0.095487
O	-3.478393	-0.256061	-0.720655
H	-3.531401	-0.513036	-1.647147
O	2.692592	-0.816783	0.124101
H	3.620961	-0.759195	-0.123966
O	0.087043	1.140104	-2.127577
H	0.359718	1.405491	-3.011795
H	0.249067	0.165169	-2.064956
O	-0.219665	0.362791	2.021174
H	0.521128	-0.144269	2.408271
H	-0.649742	-0.275988	1.421447
O	2.045714	-1.100153	2.820803
H	2.365706	-1.090482	1.897170
H	2.589730	-0.441316	3.263487

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	0.973545
O1	H3	0.979917
H4	O15	0.985055
H5	O13	0.962135
H6	O17	0.990328
O7	H11	0.962829
O7	H8	0.979644
O9	H12	0.981409
O9	H10	0.975079
O13	H14	0.989993
O15	H16	0.962930
O17	H18	0.962664
O19	H21	0.990289
O19	H20	0.962613
O22	H24	0.976052
O22	H23	0.977614
O25	H27	0.962283
O25	H26	0.977541

Solvation input


CPCM Dielectric	-0.07258841Eh
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	-686.59119377	Eh
Nuclear Repulsion	605.47018095	Eh
Electronic Energy	-1292.06137472	Eh
One Electron Energy	-2152.90125010	Eh
Two Electron Energy	860.83987538	Eh
Potential Energy	-1368.85889759	Eh
Kinetic Energy	682.26770382	Eh
Virial Ratio	2.00633694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32753	-0.12527	1.20226
y	-0.56831	-0.10030	-0.66861
z	-1.11150	-0.24876	-1.36026
μ [Debye]			4.91743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59119377	Eh
Dispersion correction	-0.01066646	Eh
Final Single Point Energy	-686.52209117	Eh
CPCM Dielectric	-0.07258841	Eh
Nuclear Repulsion	605.47018095	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF75_orca
O	0.573281	-1.464175	-1.683937
H	1.382270	-1.349787	-1.153786
H	-0.129180	-1.590267	-1.012676
H	-3.044598	0.628732	-0.751460
H	-1.609228	-2.343041	0.694863
H	2.356420	0.121423	0.132931
O	-2.089625	2.077220	-0.752323
H	-1.342143	1.779263	-1.310416
O	1.506876	1.602260	0.244972
H	1.051388	1.572835	-0.616618
H	-1.723628	2.087972	0.138333
H	0.841400	1.261324	0.882216
O	-1.348161	-1.516161	0.277223
H	-2.178971	-1.116081	-0.083846
O	-3.477956	-0.255985	-0.725037
H	-3.527013	-0.529339	-1.647764
O	2.694942	-0.809600	0.117699
H	3.619262	-0.745548	-0.144905
O	0.091897	1.139698	-2.128113
H	0.389962	1.405462	-3.004313
H	0.250969	0.164293	-2.059807
O	-0.207991	0.352696	2.030383
H	0.531412	-0.159074	2.413796
H	-0.647809	-0.282475	1.432601
O	2.063530	-1.119415	2.813841
H	2.381993	-1.099997	1.889284
H	2.601804	-0.459827	3.263396

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	0.973965
O1	H3	0.979766
H4	O15	0.985506
H5	O13	0.962450
H6	O17	0.990774
O7	H8	0.979273
O7	H11	0.962984
O9	H12	0.982433
O9	H10	0.975024
O13	H14	0.990293
O15	H16	0.963615
O17	H18	0.963032
O19	H21	0.990649
O19	H20	0.962912
O22	H24	0.976845
O22	H23	0.977564
O25	H27	0.962754
O25	H26	0.978060

Solvation input


CPCM Dielectric	-0.07260876Eh
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	-686.59134465	Eh
Nuclear Repulsion	605.29301472	Eh
Electronic Energy	-1291.88435937	Eh
One Electron Energy	-2152.56868267	Eh
Two Electron Energy	860.68432330	Eh
Potential Energy	-1368.85252356	Eh
Kinetic Energy	682.26117890	Eh
Virial Ratio	2.00634679

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32406	-0.13455	1.18951
y	-0.55536	-0.10027	-0.65562
z	-1.10503	-0.24972	-1.35475
μ [Debye]			4.87609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59134465	Eh
Dispersion correction	-0.01065508	Eh
Final Single Point Energy	-686.5221387	Eh
CPCM Dielectric	-0.07260876	Eh
Nuclear Repulsion	605.29301472	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF75_orca
O	0.572801	-1.465449	-1.678676
H	1.382680	-1.350287	-1.150122
H	-0.129311	-1.588490	-1.006853
H	-3.046148	0.630829	-0.760046
H	-1.615003	-2.337416	0.698956
H	2.357960	0.125290	0.136838
O	-2.095542	2.078555	-0.769258
H	-1.344627	1.780053	-1.321770
O	1.500284	1.606927	0.250373
H	1.045273	1.575303	-0.611062
H	-1.735750	2.095436	0.123612
H	0.838050	1.262266	0.888696
O	-1.350345	-1.509562	0.285188
H	-2.179656	-1.109417	-0.078907
O	-3.479499	-0.253819	-0.726787
H	-3.525843	-0.536248	-1.646671
O	2.696483	-0.804940	0.114391
H	3.618873	-0.739262	-0.153322
O	0.095435	1.138321	-2.131364
H	0.400276	1.403620	-3.004045
H	0.254475	0.163356	-2.060117
O	-0.205657	0.347135	2.042609
H	0.534724	-0.166857	2.419830
H	-0.649973	-0.284913	1.444774
O	2.073856	-1.131892	2.807568
H	2.389933	-1.105229	1.882261
H	2.607421	-0.470901	3.260441

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	0.973928
O1	H3	0.979513
H4	O15	0.985648
H5	O13	0.962595
H6	O17	0.990166
O7	H8	0.978901
O7	H11	0.962784
O9	H12	0.982243
O9	H10	0.974733
O13	H14	0.990171
O15	H16	0.963380
O17	H18	0.962698
O19	H21	0.990417
O19	H20	0.961709
O22	H24	0.976887
O22	H23	0.977061
O25	H27	0.962650
O25	H26	0.978166

Solvation input


CPCM Dielectric	-0.07274887Eh
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	-686.59125908	Eh
Nuclear Repulsion	604.90209078	Eh
Electronic Energy	-1291.49334986	Eh
One Electron Energy	-2151.78044268	Eh
Two Electron Energy	860.28709282	Eh
Potential Energy	-1368.85552654	Eh
Kinetic Energy	682.26426746	Eh
Virial Ratio	2.00634210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32156	-0.13150	1.19006
y	-0.55220	-0.09807	-0.65027
z	-1.10337	-0.25496	-1.35834
μ [Debye]			4.87878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59125908	Eh
Dispersion correction	-0.01063772	Eh
Final Single Point Energy	-686.5221693	Eh
CPCM Dielectric	-0.07274887	Eh
Nuclear Repulsion	604.90209078	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF75_orca
O	0.575489	-1.468031	-1.679242
H	1.384493	-1.351911	-1.150007
H	-0.127025	-1.589590	-1.007870
H	-3.047730	0.631402	-0.759353
H	-1.616646	-2.334886	0.699294
H	2.359124	0.125877	0.133840
O	-2.095919	2.076188	-0.771878
H	-1.346130	1.776493	-1.324802
O	1.499446	1.611974	0.251994
H	1.045536	1.578838	-0.609901
H	-1.735914	2.092971	0.120647
H	0.837543	1.267859	0.889396
O	-1.350991	-1.507535	0.285319
H	-2.179969	-1.107609	-0.078859
O	-3.481598	-0.252770	-0.727306
H	-3.528087	-0.532901	-1.646768
O	2.697782	-0.803062	0.115897
H	3.620225	-0.737483	-0.149758
O	0.095558	1.136861	-2.134224
H	0.401104	1.402270	-3.006310
H	0.255447	0.162526	-2.062600
O	-0.209550	0.345930	2.051798
H	0.533181	-0.166355	2.425183
H	-0.650684	-0.285530	1.452004
O	2.075405	-1.134748	2.804962
H	2.389204	-1.108937	1.879405
H	2.611892	-0.475431	3.255669

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	0.973684
O1	H3	0.979307
H4	O15	0.985408
H5	O13	0.962527
H6	O17	0.988908
O7	H8	0.978635
O7	H11	0.962542
O9	H12	0.981230
O9	H10	0.974677
O13	H14	0.989834
O15	H16	0.962312
O17	H18	0.962172
O19	H21	0.989961
O19	H20	0.961423
O22	H24	0.976265
O22	H23	0.976474
O25	H27	0.962109
O25	H26	0.977646

Solvation input


CPCM Dielectric	-0.07283658Eh
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	-686.59109120	Eh
Nuclear Repulsion	604.56930040	Eh
Electronic Energy	-1291.16039160	Eh
One Electron Energy	-2151.10172510	Eh
Two Electron Energy	859.94133350	Eh
Potential Energy	-1368.86768149	Eh
Kinetic Energy	682.27659029	Eh
Virial Ratio	2.00632368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32705	-0.12364	1.20341
y	-0.55103	-0.09479	-0.64583
z	-1.11156	-0.26072	-1.37228
μ [Debye]			4.92115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5910912	Eh
Dispersion correction	-0.01062443	Eh
Final Single Point Energy	-686.52218583	Eh
CPCM Dielectric	-0.07283658	Eh
Nuclear Repulsion	604.5693004	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF75_orca
O	0.575489	-1.468031	-1.679242
H	1.384493	-1.351911	-1.150007
H	-0.127025	-1.589590	-1.007870
H	-3.047730	0.631402	-0.759353
H	-1.616646	-2.334886	0.699294
H	2.359124	0.125877	0.133840
O	-2.095919	2.076188	-0.771878
H	-1.346130	1.776493	-1.324802
O	1.499446	1.611974	0.251994
H	1.045536	1.578838	-0.609901
H	-1.735914	2.092971	0.120647
H	0.837543	1.267859	0.889396
O	-1.350991	-1.507535	0.285319
H	-2.179969	-1.107609	-0.078859
O	-3.481598	-0.252770	-0.727306
H	-3.528087	-0.532901	-1.646768
O	2.697782	-0.803062	0.115897
H	3.620225	-0.737483	-0.149758
O	0.095558	1.136861	-2.134224
H	0.401104	1.402270	-3.006310
H	0.255447	0.162526	-2.062600
O	-0.209550	0.345930	2.051798
H	0.533181	-0.166355	2.425183
H	-0.650684	-0.285530	1.452004
O	2.075405	-1.134748	2.804962
H	2.389204	-1.108937	1.879405
H	2.611892	-0.475431	3.255669

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	0.973684
O1	H3	0.979307
H4	O15	0.985408
H5	O13	0.962527
H6	O17	0.988908
O7	H8	0.978635
O7	H11	0.962542
O9	H12	0.981230
O9	H10	0.974677
O13	H14	0.989834
O15	H16	0.962312
O17	H18	0.962172
O19	H21	0.989961
O19	H20	0.961423
O22	H24	0.976265
O22	H23	0.976474
O25	H27	0.962109
O25	H26	0.977646

Solvation input


CPCM Dielectric	-0.07283636Eh
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	-686.59105456	Eh
Nuclear Repulsion	604.56930040	Eh
Electronic Energy	-1291.16035496	Eh
One Electron Energy	-2151.09950682	Eh
Two Electron Energy	859.93915186	Eh
Potential Energy	-1368.86501634	Eh
Kinetic Energy	682.27396178	Eh
Virial Ratio	2.00632751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32705	-0.12343	1.20362
y	-0.55103	-0.09473	-0.64576
z	-1.11156	-0.26088	-1.37244
μ [Debye]			4.92172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59105456	Eh
Dispersion correction	-0.01062443	Eh
Final Single Point Energy	-686.52214919	Eh
CPCM Dielectric	-0.07283636	Eh
Nuclear Repulsion	604.5693004	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF75_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497281
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