/9H2O/9Agua-solo/water CONF32

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF32_orca
O	2.178803	-0.997908	-0.322413
H	2.270037	-0.047624	-0.061797
H	3.065747	-1.314086	-0.521250
H	-3.075980	0.448138	0.282891
H	-2.231724	-1.512469	0.567552
H	-0.724551	-1.694116	-1.187062
O	2.158667	1.566617	0.472766
H	1.912891	2.014329	-0.365884
O	-0.996519	1.303012	-1.542168
H	-0.708101	0.368391	-1.692340
H	1.323269	1.488976	0.960779
H	-1.019021	1.381032	-0.578193
O	-1.702830	-2.287564	0.265426
H	-2.292798	-3.046879	0.295628
O	-2.894227	-0.003230	1.116223
H	-2.042538	0.384978	1.419678
O	-0.146669	-1.254152	-1.837641
H	0.717568	-1.192262	-1.387692
O	1.344027	2.640823	-1.935487
H	1.838487	2.096223	-2.558320
H	0.470206	2.191022	-1.861357
O	0.553360	-1.689432	1.830259
H	-0.219741	-2.056075	1.363075
H	1.217366	-1.563271	1.125253
O	-0.384792	0.843291	1.872635
H	-0.394841	1.179907	2.775436
H	-0.019189	-0.075585	1.933562

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	0.989588
O1	H3	0.962380
H4	O15	0.964992
H5	O13	0.985790
H6	O17	0.975074
O7	H8	0.981930
O7	H11	0.970605
O9	H10	0.989572
O9	H12	0.967389
O13	H14	0.962047
O15	H16	0.983954
O17	H18	0.976315
O19	H20	0.963847
O19	H21	0.985586
O22	H24	0.976655
O22	H23	0.974871
O25	H26	0.963567
O25	H27	0.990813

Solvation input


CPCM Dielectric	-0.07361131Eh
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	-686.59306220	Eh
Nuclear Repulsion	611.78908622	Eh
Electronic Energy	-1298.38214841	Eh
One Electron Energy	-2164.89838388	Eh
Two Electron Energy	866.51623547	Eh
Potential Energy	-1368.81425749	Eh
Kinetic Energy	682.22119529	Eh
Virial Ratio	2.00640828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11033	-0.11273	-0.22306
y	-0.99241	-0.12036	-1.11277
z	0.55832	0.14571	0.70403
μ [Debye]			3.39467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5930622	Eh
Dispersion correction	-0.01096013	Eh
Final Single Point Energy	-686.52375526	Eh
CPCM Dielectric	-0.07361131	Eh
Nuclear Repulsion	611.78908622	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF32_orca
O	2.176955	-0.996036	-0.319301
H	2.266209	-0.045100	-0.061676
H	3.064351	-1.310515	-0.517222
H	-3.069564	0.454324	0.281341
H	-2.230877	-1.510493	0.563161
H	-0.723033	-1.696667	-1.188415
O	2.155380	1.568500	0.473746
H	1.905809	2.013937	-0.364517
O	-0.997594	1.299612	-1.544563
H	-0.704857	0.367128	-1.687985
H	1.321726	1.487401	0.963314
H	-1.030248	1.382261	-0.585042
O	-1.702432	-2.285659	0.262230
H	-2.292491	-3.044746	0.294417
O	-2.889299	-0.000764	1.110724
H	-2.041359	0.387494	1.418278
O	-0.146715	-1.254707	-1.838600
H	0.717368	-1.192421	-1.388735
O	1.341017	2.637054	-1.934330
H	1.835990	2.094378	-2.556231
H	0.467180	2.189200	-1.865234
O	0.552096	-1.693942	1.831497
H	-0.221176	-2.056891	1.361653
H	1.216133	-1.566201	1.126912
O	-0.375397	0.842898	1.876343
H	-0.386489	1.177810	2.779013
H	-0.011767	-0.075768	1.938794

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	0.989250
O1	H3	0.962051
H4	O15	0.963056
H5	O13	0.985239
H6	O17	0.974788
O7	H8	0.981522
O7	H11	0.970172
O9	H10	0.987821
O9	H12	0.963627
O13	H14	0.961987
O15	H16	0.982006
O17	H18	0.976165
O19	H20	0.962422
O19	H21	0.984347
O22	H24	0.976577
O22	H23	0.974903
O25	H26	0.962861
O25	H27	0.989987

Solvation input


CPCM Dielectric	-0.07356244Eh
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	-686.59321754	Eh
Nuclear Repulsion	612.05564423	Eh
Electronic Energy	-1298.64886178	Eh
One Electron Energy	-2165.43194262	Eh
Two Electron Energy	866.78308084	Eh
Potential Energy	-1368.85403975	Eh
Kinetic Energy	682.26082221	Eh
Virial Ratio	2.00635006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12079	-0.12085	-0.24165
y	-0.98117	-0.12036	-1.10154
z	0.56295	0.14361	0.70657
μ [Debye]			3.38261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59321754	Eh
Dispersion correction	-0.01096398	Eh
Final Single Point Energy	-686.5239179	Eh
CPCM Dielectric	-0.07356244	Eh
Nuclear Repulsion	612.05564423	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF32_orca
O	2.174414	-0.992665	-0.315614
H	2.262804	-0.043259	-0.052966
H	3.062532	-1.305726	-0.511577
H	-3.063099	0.460400	0.277394
H	-2.227763	-1.506351	0.557517
H	-0.722011	-1.697395	-1.190976
O	2.148377	1.571603	0.476157
H	1.898263	2.013608	-0.363636
O	-1.003585	1.295254	-1.551713
H	-0.709223	0.363859	-1.691180
H	1.314748	1.488566	0.965459
H	-1.039989	1.383220	-0.595098
O	-1.700693	-2.282567	0.257750
H	-2.292065	-3.040564	0.290666
O	-2.882094	0.005259	1.105373
H	-2.035367	0.392233	1.411714
O	-0.145333	-1.255970	-1.841128
H	0.717581	-1.192316	-1.389613
O	1.336016	2.632745	-1.934064
H	1.832032	2.089892	-2.553782
H	0.462740	2.185539	-1.866416
O	0.551895	-1.701648	1.833527
H	-0.223023	-2.059584	1.362236
H	1.214288	-1.571674	1.127869
O	-0.358658	0.843581	1.885132
H	-0.370516	1.174455	2.788878
H	-0.005341	-0.078408	1.947671

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	0.989024
O1	H3	0.961854
H4	O15	0.962011
H5	O13	0.984974
H6	O17	0.974736
O7	H8	0.981416
O7	H11	0.970180
O9	H10	0.986710
O9	H12	0.961340
O13	H14	0.961958
O15	H16	0.980072
O17	H18	0.975981
O19	H20	0.961650
O19	H21	0.983453
O22	H24	0.976530
O22	H23	0.975055
O25	H26	0.962484
O25	H27	0.989347

Solvation input


CPCM Dielectric	-0.07370919Eh
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	-686.59326353	Eh
Nuclear Repulsion	612.17059789	Eh
Electronic Energy	-1298.76386142	Eh
One Electron Energy	-2165.64885004	Eh
Two Electron Energy	866.88498862	Eh
Potential Energy	-1368.86726949	Eh
Kinetic Energy	682.27400596	Eh
Virial Ratio	2.00633068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13658	-0.13409	-0.27067
y	-0.97776	-0.12022	-1.09798
z	0.56877	0.14258	0.71135
μ [Debye]			3.39580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59326353	Eh
Dispersion correction	-0.01096312	Eh
Final Single Point Energy	-686.52397101	Eh
CPCM Dielectric	-0.07370919	Eh
Nuclear Repulsion	612.17059789	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF32_orca
O	2.168662	-0.988591	-0.302323
H	2.249725	-0.035911	-0.049306
H	3.059107	-1.295382	-0.496879
H	-3.044427	0.480159	0.268663
H	-2.219807	-1.496908	0.544114
H	-0.718663	-1.701055	-1.197135
O	2.131893	1.576310	0.483024
H	1.876840	2.015076	-0.356967
O	-1.018483	1.286495	-1.575789
H	-0.716264	0.357026	-1.703120
H	1.300190	1.486773	0.975996
H	-1.069802	1.387754	-0.622990
O	-1.696557	-2.276141	0.246685
H	-2.291435	-3.031294	0.281513
O	-2.866951	0.017734	1.092437
H	-2.025464	0.401525	1.407761
O	-0.141016	-1.259926	-1.846800
H	0.719284	-1.192403	-1.391314
O	1.325693	2.622899	-1.932625
H	1.825488	2.080358	-2.548604
H	0.451502	2.178515	-1.873212
O	0.549238	-1.720434	1.840395
H	-0.226878	-2.066998	1.361934
H	1.211990	-1.584317	1.136187
O	-0.323825	0.844306	1.907833
H	-0.332610	1.167131	2.814249
H	0.019533	-0.080618	1.965895

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	0.989034
O1	H3	0.961699
H4	O15	0.961217
H5	O13	0.984611
H6	O17	0.974852
O7	H8	0.981403
O7	H11	0.970962
O9	H10	0.985628
O9	H12	0.959538
O13	H14	0.961951
O15	H16	0.977152
O17	H18	0.975778
O19	H20	0.961029
O19	H21	0.982455
O22	H24	0.976564
O22	H23	0.975391
O25	H26	0.962228
O25	H27	0.988307

Solvation input


CPCM Dielectric	-0.07410494Eh
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	-686.59329385	Eh
Nuclear Repulsion	612.12554267	Eh
Electronic Energy	-1298.71883651	Eh
One Electron Energy	-2165.55496961	Eh
Two Electron Energy	866.83613310	Eh
Potential Energy	-1368.87668331	Eh
Kinetic Energy	682.28338947	Eh
Virial Ratio	2.00631688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15732	-0.16505	-0.32237
y	-0.94546	-0.11919	-1.06464
z	0.57525	0.14151	0.71676
μ [Debye]			3.36358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59329385	Eh
Dispersion correction	-0.01094921	Eh
Final Single Point Energy	-686.52404238	Eh
CPCM Dielectric	-0.07410494	Eh
Nuclear Repulsion	612.12554267	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF32_orca
O	2.164010	-0.984161	-0.293561
H	2.240197	-0.032800	-0.033035
H	3.057040	-1.285776	-0.484766
H	-3.030241	0.499862	0.266696
H	-2.210121	-1.486562	0.531233
H	-0.714740	-1.705188	-1.203356
O	2.115488	1.580939	0.489360
H	1.853154	2.014698	-0.351151
O	-1.033169	1.279494	-1.608803
H	-0.722247	0.350066	-1.718048
H	1.286693	1.482995	0.988202
H	-1.102515	1.397230	-0.657820
O	-1.691599	-2.270264	0.237301
H	-2.291823	-3.021265	0.272428
O	-2.851078	0.029064	1.085872
H	-2.013661	0.412929	1.408089
O	-0.136393	-1.264183	-1.852986
H	0.721425	-1.190619	-1.393806
O	1.315302	2.615404	-1.932782
H	1.823990	2.072929	-2.542163
H	0.439965	2.171409	-1.886559
O	0.550494	-1.739476	1.846314
H	-0.229215	-2.072581	1.363524
H	1.211490	-1.595214	1.141900
O	-0.289406	0.843268	1.930992
H	-0.295613	1.160480	2.839631
H	0.029563	-0.090596	1.986961

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	0.989326
O1	H3	0.961787
H4	O15	0.961665
H5	O13	0.984606
H6	O17	0.975187
O7	H8	0.981542
O7	H11	0.972285
O9	H10	0.986125
O9	H12	0.960749
O13	H14	0.962032
O15	H16	0.975932
O17	H18	0.975761
O19	H20	0.961451
O19	H21	0.982590
O22	H24	0.976692
O22	H23	0.975700
O25	H26	0.962438
O25	H27	0.988421

Solvation input


CPCM Dielectric	-0.07476742Eh
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	-686.59329285	Eh
Nuclear Repulsion	611.76084013	Eh
Electronic Energy	-1298.35413298	Eh
One Electron Energy	-2164.84596363	Eh
Two Electron Energy	866.49183065	Eh
Potential Energy	-1368.87184376	Eh
Kinetic Energy	682.27855091	Eh
Virial Ratio	2.00632402

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19474	-0.19274	-0.38747
y	-0.91407	-0.12025	-1.03433
z	0.60308	0.14316	0.74624
μ [Debye]			3.38818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59329285	Eh
Dispersion correction	-0.01092312	Eh
Final Single Point Energy	-686.52409465	Eh
CPCM Dielectric	-0.07476742	Eh
Nuclear Repulsion	611.76084013	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF32_orca
O	2.163660	-0.984031	-0.290534
H	2.237642	-0.032700	-0.027684
H	3.057783	-1.283546	-0.480744
H	-3.031663	0.504965	0.274591
H	-2.204955	-1.482353	0.531057
H	-0.713304	-1.704207	-1.206147
O	2.109397	1.580187	0.492883
H	1.845182	2.012166	-0.348046
O	-1.038405	1.278868	-1.630364
H	-0.725731	0.348194	-1.732515
H	1.281905	1.480479	0.994894
H	-1.113596	1.400340	-0.678853
O	-1.689583	-2.267591	0.234907
H	-2.293116	-3.016118	0.267427
O	-2.846903	0.031443	1.091981
H	-2.008344	0.416767	1.411916
O	-0.133137	-1.263964	-1.855117
H	0.723538	-1.188844	-1.393874
O	1.311908	2.615053	-1.933248
H	1.827905	2.072267	-2.537564
H	0.436423	2.168518	-1.894788
O	0.550644	-1.744341	1.848224
H	-0.228950	-2.075949	1.365169
H	1.212493	-1.598613	1.144919
O	-0.284048	0.840594	1.940223
H	-0.284390	1.157689	2.849307
H	0.034641	-0.093187	1.991667

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	0.989744
O1	H3	0.961949
H4	O15	0.962541
H5	O13	0.984841
H6	O17	0.975484
O7	H8	0.981620
O7	H11	0.972985
O9	H10	0.987094
O9	H12	0.962176
O13	H14	0.962082
O15	H16	0.976736
O17	H18	0.975848
O19	H20	0.962324
O19	H21	0.983538
O22	H24	0.976688
O22	H23	0.975230
O25	H26	0.962800
O25	H27	0.988006

Solvation input


CPCM Dielectric	-0.07504726Eh
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	-686.59328564	Eh
Nuclear Repulsion	611.38812546	Eh
Electronic Energy	-1297.98141110	Eh
One Electron Energy	-2164.10862912	Eh
Two Electron Energy	866.12721802	Eh
Potential Energy	-1368.85363513	Eh
Kinetic Energy	682.26034949	Eh
Virial Ratio	2.00635085

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19445	-0.19740	-0.39185
y	-0.90442	-0.12049	-1.02491
z	0.60997	0.14650	0.75648
μ [Debye]			3.38760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59328564	Eh
Dispersion correction	-0.01090375	Eh
Final Single Point Energy	-686.52413936	Eh
CPCM Dielectric	-0.07504726	Eh
Nuclear Repulsion	611.38812546	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF32_orca
O	2.166498	-0.987478	-0.289182
H	2.238068	-0.034310	-0.029874
H	3.061264	-1.285607	-0.479545
H	-3.034183	0.507634	0.296449
H	-2.202473	-1.478074	0.539158
H	-0.710522	-1.697030	-1.207403
O	2.104485	1.572724	0.497856
H	1.843002	2.007863	-0.341877
O	-1.040659	1.282119	-1.661689
H	-0.724062	0.352144	-1.769015
H	1.277265	1.474902	1.001101
H	-1.117943	1.389654	-0.707346
O	-1.688494	-2.262195	0.236510
H	-2.293593	-3.009615	0.263408
O	-2.845347	0.032561	1.113381
H	-2.001538	0.417101	1.429692
O	-0.128619	-1.259196	-1.856778
H	0.728183	-1.183604	-1.395312
O	1.313458	2.617191	-1.933170
H	1.830635	2.073303	-2.536485
H	0.435138	2.171957	-1.900037
O	0.553597	-1.743516	1.850138
H	-0.225273	-2.078166	1.369799
H	1.216804	-1.598207	1.148308
O	-0.293329	0.833250	1.944105
H	-0.291120	1.157282	2.851073
H	0.025743	-0.100581	1.996450

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	0.990400
O1	H3	0.962146
H4	O15	0.963707
H5	O13	0.985198
H6	O17	0.975704
O7	H8	0.981260
O7	H11	0.973200
O9	H10	0.988234
O9	H12	0.963487
O13	H14	0.962032
O15	H16	0.979764
O17	H18	0.976102
O19	H20	0.962951
O19	H21	0.985280
O22	H24	0.976485
O22	H23	0.974348
O25	H26	0.963116
O25	H27	0.988224

Solvation input


CPCM Dielectric	-0.07511349Eh
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	-686.59329253	Eh
Nuclear Repulsion	610.89068838	Eh
Electronic Energy	-1297.48398091	Eh
One Electron Energy	-2163.12862937	Eh
Two Electron Energy	865.64464846	Eh
Potential Energy	-1368.83817230	Eh
Kinetic Energy	682.24487977	Eh
Virial Ratio	2.00637368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18960	-0.18748	-0.37708
y	-0.90251	-0.12045	-1.02295
z	0.60446	0.15397	0.75843
μ [Debye]			3.37576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59329253	Eh
Dispersion correction	-0.01087771	Eh
Final Single Point Energy	-686.52417727	Eh
CPCM Dielectric	-0.07511349	Eh
Nuclear Repulsion	610.89068838	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF32_orca
O	2.165345	-0.986204	-0.284829
H	2.234767	-0.034051	-0.020869
H	3.061127	-1.281952	-0.473929
H	-3.025382	0.519088	0.304303
H	-2.198398	-1.471226	0.536289
H	-0.707127	-1.694870	-1.211880
O	2.094715	1.572640	0.501889
H	1.830763	2.005808	-0.337887
O	-1.045946	1.277714	-1.685140
H	-0.728016	0.347166	-1.783641
H	1.268321	1.469804	1.006014
H	-1.136384	1.389210	-0.732168
O	-1.686828	-2.256026	0.231765
H	-2.293798	-3.001931	0.258881
O	-2.836630	0.039009	1.117885
H	-1.993192	0.420865	1.436597
O	-0.124013	-1.259611	-1.861854
H	0.731115	-1.180404	-1.397837
O	1.308504	2.614319	-1.932910
H	1.831387	2.072401	-2.532803
H	0.431260	2.166883	-1.907408
O	0.554170	-1.751224	1.853619
H	-0.225784	-2.080367	1.370623
H	1.217368	-1.602674	1.152345
O	-0.284322	0.830167	1.955156
H	-0.281579	1.150993	2.863125
H	0.035555	-0.103419	2.004405

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	0.990500
O1	H3	0.962108
H4	O15	0.963337
H5	O13	0.985063
H6	O17	0.975673
O7	H8	0.981086
O7	H11	0.973470
O9	H10	0.988282
O9	H12	0.963725
O13	H14	0.962041
O15	H16	0.979173
O17	H18	0.976130
O19	H20	0.962784
O19	H21	0.985092
O22	H24	0.976567
O22	H23	0.974653
O25	H26	0.962987
O25	H27	0.988094

Solvation input


CPCM Dielectric	-0.07546040Eh
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	-686.59330651	Eh
Nuclear Repulsion	610.71465242	Eh
Electronic Energy	-1297.30795892	Eh
One Electron Energy	-2162.77795652	Eh
Two Electron Energy	865.46999760	Eh
Potential Energy	-1368.84540829	Eh
Kinetic Energy	682.25210178	Eh
Virial Ratio	2.00636305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19809	-0.19223	-0.39032
y	-0.89083	-0.12043	-1.01125
z	0.61844	0.15707	0.77551
μ [Debye]			3.38775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59330651	Eh
Dispersion correction	-0.01086346	Eh
Final Single Point Energy	-686.52419945	Eh
CPCM Dielectric	-0.0754604	Eh
Nuclear Repulsion	610.71465242	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF32_orca
O	2.165574	-0.986977	-0.285311
H	2.234841	-0.035149	-0.021121
H	3.061189	-1.282494	-0.474948
H	-3.026428	0.519118	0.307235
H	-2.198878	-1.470499	0.539081
H	-0.706870	-1.692688	-1.213475
O	2.094764	1.572117	0.500304
H	1.830698	2.005685	-0.339144
O	-1.043708	1.275375	-1.679123
H	-0.724898	0.346016	-1.780623
H	1.268141	1.470122	1.003402
H	-1.133220	1.384293	-0.726854
O	-1.687332	-2.253996	0.231855
H	-2.293854	-3.000283	0.258327
O	-2.835983	0.039805	1.119976
H	-1.991641	0.420692	1.435109
O	-0.123161	-1.259643	-1.863999
H	0.731658	-1.181175	-1.399536
O	1.307448	2.614757	-1.932502
H	1.832126	2.074678	-2.531849
H	0.432258	2.165130	-1.907797
O	0.554045	-1.748847	1.853693
H	-0.225040	-2.079939	1.370061
H	1.217347	-1.601796	1.152161
O	-0.290002	0.829471	1.952184
H	-0.288043	1.150453	2.859873
H	0.035964	-0.102118	2.002763

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	0.990238
O1	H3	0.961987
H4	O15	0.962579
H5	O13	0.984853
H6	O17	0.975410
O7	H8	0.981012
O7	H11	0.973045
O9	H10	0.987750
O9	H12	0.962648
O13	H14	0.962036
O15	H16	0.978416
O17	H18	0.976012
O19	H20	0.962387
O19	H21	0.984242
O22	H24	0.976596
O22	H23	0.974933
O25	H26	0.962773
O25	H27	0.988266

Solvation input


CPCM Dielectric	-0.07536459Eh
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	-686.59335759	Eh
Nuclear Repulsion	610.94800988	Eh
Electronic Energy	-1297.54136747	Eh
One Electron Energy	-2163.23526482	Eh
Two Electron Energy	865.69389735	Eh
Potential Energy	-1368.85830748	Eh
Kinetic Energy	682.26494989	Eh
Virial Ratio	2.00634417

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18973	-0.18664	-0.37637
y	-0.89402	-0.11994	-1.01396
z	0.61470	0.15669	0.77140
μ [Debye]			3.37669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59335759	Eh
Dispersion correction	-0.01087256	Eh
Final Single Point Energy	-686.52421402	Eh
CPCM Dielectric	-0.07536459	Eh
Nuclear Repulsion	610.94800988	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF32_orca
O	2.165574	-0.986977	-0.285311
H	2.234841	-0.035149	-0.021121
H	3.061189	-1.282494	-0.474948
H	-3.026428	0.519118	0.307235
H	-2.198878	-1.470499	0.539081
H	-0.706870	-1.692688	-1.213475
O	2.094764	1.572117	0.500304
H	1.830698	2.005685	-0.339144
O	-1.043708	1.275375	-1.679123
H	-0.724898	0.346016	-1.780623
H	1.268141	1.470122	1.003402
H	-1.133220	1.384293	-0.726854
O	-1.687332	-2.253996	0.231855
H	-2.293854	-3.000283	0.258327
O	-2.835983	0.039805	1.119976
H	-1.991641	0.420692	1.435109
O	-0.123161	-1.259643	-1.863999
H	0.731658	-1.181175	-1.399536
O	1.307448	2.614757	-1.932502
H	1.832126	2.074678	-2.531849
H	0.432258	2.165130	-1.907797
O	0.554045	-1.748847	1.853693
H	-0.225040	-2.079939	1.370061
H	1.217347	-1.601796	1.152161
O	-0.290002	0.829471	1.952184
H	-0.288043	1.150453	2.859873
H	0.035964	-0.102118	2.002763

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	0.990238
O1	H3	0.961987
H4	O15	0.962579
H5	O13	0.984853
H6	O17	0.975410
O7	H8	0.981012
O7	H11	0.973045
O9	H10	0.987750
O9	H12	0.962648
O13	H14	0.962036
O15	H16	0.978416
O17	H18	0.976012
O19	H20	0.962387
O19	H21	0.984242
O22	H24	0.976596
O22	H23	0.974933
O25	H26	0.962773
O25	H27	0.988266

Solvation input


CPCM Dielectric	-0.07536510Eh
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	-686.59332801	Eh
Nuclear Repulsion	610.94800988	Eh
Electronic Energy	-1297.54133790	Eh
One Electron Energy	-2163.23353777	Eh
Two Electron Energy	865.69219987	Eh
Potential Energy	-1368.85635943	Eh
Kinetic Energy	682.26303142	Eh
Virial Ratio	2.00634696

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18973	-0.18654	-0.37626
y	-0.89402	-0.11984	-1.01386
z	0.61470	0.15666	0.77137
μ [Debye]			3.37637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59332801	Eh
Dispersion correction	-0.01087256	Eh
Final Single Point Energy	-686.52418445	Eh
CPCM Dielectric	-0.0753651	Eh
Nuclear Repulsion	610.94800988	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497230
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