/9H2O/9Agua-solo/water CONF38

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF38_orca
O	-0.894759	-2.309912	0.487325
H	-1.173273	-3.231465	0.507322
H	-0.858399	-2.011839	1.428536
H	-1.824077	0.362592	-1.057254
H	0.297773	-1.644742	3.168249
H	0.589433	-0.600398	-3.560312
O	1.001672	2.231887	-1.559882
H	0.940795	1.403451	-2.070378
O	-0.285904	1.177487	2.005051
H	0.603985	1.068578	1.570279
H	0.113860	2.331699	-1.176928
H	-0.165638	1.873867	2.660182
O	-0.610202	-1.361792	2.990234
H	-0.523992	-0.415480	2.732346
O	-1.814379	-0.516351	-1.482650
H	-1.588099	-1.144944	-0.772852
O	0.623775	-0.326671	-2.637463
H	-0.297625	-0.425823	-2.289578
O	2.007847	0.857543	0.691437
H	1.753402	1.394594	-0.085264
H	1.929528	-0.067685	0.375477
O	1.675942	-1.692274	-0.396653
H	0.816441	-1.982187	-0.033675
H	1.444743	-1.315856	-1.265656
O	-1.552589	1.981981	-0.287265
H	-2.274541	2.596835	-0.123374
H	-1.189024	1.750068	0.594448

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	0.962928
O1	H3	0.987951
H4	O15	0.976523
H5	O13	0.967558
H6	O17	0.963201
O7	H8	0.974997
O7	H11	0.972022
O9	H12	0.963642
O9	H10	0.996389
O13	H14	0.984604
O15	H16	0.974754
O17	H18	0.989865
O19	H21	0.980822
O19	H20	0.977973
O22	H23	0.977008
O22	H24	0.974838
O25	H27	0.981520
O25	H26	0.962351

Solvation input


CPCM Dielectric	-0.07114302Eh
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	-686.59763239	Eh
Nuclear Repulsion	614.62073853	Eh
Electronic Energy	-1301.21837092	Eh
One Electron Energy	-2171.43452074	Eh
Two Electron Energy	870.21614982	Eh
Potential Energy	-1368.82244019	Eh
Kinetic Energy	682.22480780	Eh
Virial Ratio	2.00640965

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42127	-0.37047	-1.79174
y	-0.11863	-0.00162	-0.12025
z	0.81679	0.30574	1.12254
μ [Debye]			5.38290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59763239	Eh
Dispersion correction	-0.01081312	Eh
Final Single Point Energy	-686.52508046	Eh
CPCM Dielectric	-0.07114302	Eh
Nuclear Repulsion	614.62073853	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF38_orca
O	-0.892386	-2.306589	0.487703
H	-1.166462	-3.228725	0.507087
H	-0.853893	-2.011766	1.429244
H	-1.826354	0.359372	-1.055506
H	0.278228	-1.643707	3.186829
H	0.589383	-0.599031	-3.560428
O	1.003587	2.231550	-1.560151
H	0.935898	1.406422	-2.074811
O	-0.285754	1.178146	2.008531
H	0.603516	1.061960	1.575951
H	0.116408	2.331640	-1.176785
H	-0.164335	1.875776	2.661239
O	-0.619252	-1.354524	2.987658
H	-0.516295	-0.413131	2.728119
O	-1.810423	-0.518629	-1.482870
H	-1.587597	-1.144149	-0.769420
O	0.623020	-0.326717	-2.638198
H	-0.299496	-0.419173	-2.294175
O	1.998934	0.857394	0.690340
H	1.753915	1.393206	-0.090592
H	1.932658	-0.067628	0.370910
O	1.677802	-1.686697	-0.398523
H	0.819864	-1.989029	-0.043087
H	1.443713	-1.320091	-1.269424
O	-1.549370	1.978796	-0.284395
H	-2.272353	2.592116	-0.120757
H	-1.186277	1.746358	0.597231

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	0.962200
O1	H3	0.987371
H4	O15	0.976616
H5	O13	0.963725
H6	O17	0.962182
O7	H8	0.974830
O7	H11	0.971635
O9	H12	0.963046
O9	H10	0.995704
O13	H14	0.981927
O15	H16	0.974647
O17	H18	0.988906
O19	H21	0.980864
O19	H20	0.978255
O22	H23	0.976625
O22	H24	0.973481
O25	H27	0.981391
O25	H26	0.962104

Solvation input


CPCM Dielectric	-0.07061153Eh
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	-686.59783005	Eh
Nuclear Repulsion	615.05914400	Eh
Electronic Energy	-1301.65697405	Eh
One Electron Energy	-2172.33817157	Eh
Two Electron Energy	870.68119752	Eh
Potential Energy	-1368.84884012	Eh
Kinetic Energy	682.25101007	Eh
Virial Ratio	2.00637129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40819	-0.36536	-1.77355
y	-0.14570	-0.00215	-0.14784
z	0.81690	0.30543	1.12233
μ [Debye]			5.34803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59783005	Eh
Dispersion correction	-0.01081696	Eh
Final Single Point Energy	-686.52520528	Eh
CPCM Dielectric	-0.07061153	Eh
Nuclear Repulsion	615.059144	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF38_orca
O	-0.886299	-2.303877	0.486245
H	-1.157787	-3.226327	0.507963
H	-0.852995	-2.006213	1.426992
H	-1.825590	0.355836	-1.053133
H	0.259050	-1.639023	3.207298
H	0.585556	-0.596149	-3.563669
O	1.005822	2.232911	-1.561096
H	0.935732	1.408794	-2.076975
O	-0.280037	1.177221	2.012773
H	0.607655	1.066156	1.575778
H	0.118864	2.330357	-1.176899
H	-0.162041	1.876327	2.664060
O	-0.631330	-1.349577	2.985959
H	-0.520649	-0.410672	2.725137
O	-1.808949	-0.520580	-1.483782
H	-1.585024	-1.145123	-0.769574
O	0.619926	-0.323151	-2.642248
H	-0.299829	-0.424598	-2.294796
O	1.994109	0.852422	0.686998
H	1.747831	1.390294	-0.092531
H	1.924521	-0.071851	0.365569
O	1.684226	-1.687135	-0.406378
H	0.827072	-1.985535	-0.046601
H	1.443083	-1.318478	-1.273762
O	-1.545395	1.974005	-0.278981
H	-2.269439	2.585702	-0.114929
H	-1.181425	1.741402	0.602314

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	0.961817
O1	H3	0.987278
H4	O15	0.976648
H5	O13	0.962053
H6	O17	0.961627
O7	H8	0.974788
O7	H11	0.971492
O9	H12	0.962729
O9	H10	0.995639
O13	H14	0.980725
O15	H16	0.974828
O17	H18	0.988415
O19	H21	0.981040
O19	H20	0.978583
O22	H23	0.976317
O22	H24	0.972838
O25	H27	0.981458
O25	H26	0.961939

Solvation input


CPCM Dielectric	-0.07066690Eh
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	-686.59794554	Eh
Nuclear Repulsion	615.27036268	Eh
Electronic Energy	-1301.86830822	Eh
One Electron Energy	-2172.74865444	Eh
Two Electron Energy	870.88034622	Eh
Potential Energy	-1368.86553887	Eh
Kinetic Energy	682.26759333	Eh
Virial Ratio	2.00634700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42297	-0.35986	-1.78283
y	-0.14448	-0.00271	-0.14719
z	0.84340	0.30530	1.14870
μ [Debye]			5.40374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59794554	Eh
Dispersion correction	-0.01082391	Eh
Final Single Point Energy	-686.52527118	Eh
CPCM Dielectric	-0.0706669	Eh
Nuclear Repulsion	615.27036268	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF38_orca
O	-0.875639	-2.299850	0.484835
H	-1.144099	-3.223098	0.508142
H	-0.848188	-1.999975	1.425288
H	-1.822894	0.349403	-1.050160
H	0.224814	-1.633512	3.241760
H	0.578762	-0.592664	-3.569780
O	1.007634	2.234337	-1.563247
H	0.935657	1.410796	-2.080093
O	-0.272253	1.178024	2.018669
H	0.613732	1.061500	1.577962
H	0.121025	2.328699	-1.177263
H	-0.152361	1.878744	2.667673
O	-0.655789	-1.340742	2.985017
H	-0.532384	-0.403145	2.724715
O	-1.808467	-0.525595	-1.484022
H	-1.579285	-1.149323	-0.770285
O	0.615183	-0.320713	-2.648233
H	-0.304215	-0.420001	-2.299072
O	1.987158	0.847808	0.681439
H	1.740866	1.387377	-0.097339
H	1.920602	-0.076137	0.356449
O	1.693383	-1.685300	-0.417392
H	0.837351	-1.982056	-0.053658
H	1.445614	-1.316957	-1.283097
O	-1.540446	1.965508	-0.270777
H	-2.265774	2.575244	-0.105643
H	-1.173370	1.734739	0.609881

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	0.961770
O1	H3	0.987487
H4	O15	0.976763
H5	O13	0.962857
H6	O17	0.961526
O7	H8	0.974951
O7	H11	0.971578
O9	H12	0.962595
O9	H10	0.996378
O13	H14	0.980854
O15	H16	0.975183
O17	H18	0.988466
O19	H21	0.981694
O19	H20	0.978923
O22	H23	0.976298
O22	H24	0.972888
O25	H27	0.981610
O25	H26	0.961846

Solvation input


CPCM Dielectric	-0.07058644Eh
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	-686.59811933	Eh
Nuclear Repulsion	615.45272205	Eh
Electronic Energy	-1302.05084138	Eh
One Electron Energy	-2173.12642947	Eh
Two Electron Energy	871.07558808	Eh
Potential Energy	-1368.86879442	Eh
Kinetic Energy	682.27067509	Eh
Virial Ratio	2.00634271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41974	-0.35220	-1.77193
y	-0.14760	-0.00351	-0.15110
z	0.87639	0.30625	1.18265
μ [Debye]			5.42853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59811933	Eh
Dispersion correction	-0.01082815	Eh
Final Single Point Energy	-686.52534267	Eh
CPCM Dielectric	-0.07058644	Eh
Nuclear Repulsion	615.45272205	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF38_orca
O	-0.864904	-2.295968	0.485465
H	-1.133112	-3.219545	0.508595
H	-0.846346	-1.993671	1.425866
H	-1.820336	0.344873	-1.047564
H	0.196386	-1.629627	3.260411
H	0.573114	-0.589041	-3.575986
O	1.007194	2.234223	-1.563377
H	0.934548	1.412597	-2.083435
O	-0.265840	1.178453	2.022916
H	0.618960	1.057763	1.578574
H	0.120420	2.328243	-1.177396
H	-0.142687	1.880067	2.670561
O	-0.678173	-1.333463	2.987726
H	-0.547481	-0.395334	2.728763
O	-1.808202	-0.529384	-1.483184
H	-1.574481	-1.154255	-0.771439
O	0.611460	-0.317465	-2.654057
H	-0.306272	-0.422651	-2.300878
O	1.984487	0.844509	0.677944
H	1.739373	1.385646	-0.100274
H	1.922555	-0.079153	0.349736
O	1.699507	-1.682230	-0.427077
H	0.844878	-1.980951	-0.060958
H	1.449273	-1.314934	-1.293115
O	-1.537001	1.958425	-0.264225
H	-2.263259	2.566792	-0.097881
H	-1.167472	1.729166	0.616094

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	0.962011
O1	H3	0.987969
H4	O15	0.976851
H5	O13	0.962769
H6	O17	0.961861
O7	H8	0.975093
O7	H11	0.971694
O9	H12	0.962742
O9	H10	0.997435
O13	H14	0.981951
O15	H16	0.975536
O17	H18	0.988955
O19	H21	0.982195
O19	H20	0.979047
O22	H23	0.976559
O22	H24	0.973419
O25	H27	0.981872
O25	H26	0.961890

Solvation input


CPCM Dielectric	-0.07040199Eh
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	-686.59825846	Eh
Nuclear Repulsion	615.53850284	Eh
Electronic Energy	-1302.13676130	Eh
One Electron Energy	-2173.31647544	Eh
Two Electron Energy	871.17971414	Eh
Potential Energy	-1368.85895688	Eh
Kinetic Energy	682.26069842	Eh
Virial Ratio	2.00635763

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41418	-0.34828	-1.76246
y	-0.15666	-0.00469	-0.16135
z	0.88681	0.30732	1.19412
μ [Debye]			5.42674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59825846	Eh
Dispersion correction	-0.01082802	Eh
Final Single Point Energy	-686.52539074	Eh
CPCM Dielectric	-0.07040199	Eh
Nuclear Repulsion	615.53850284	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF38_orca
O	-0.852656	-2.292268	0.488512
H	-1.122367	-3.215745	0.509389
H	-0.844503	-1.988564	1.429049
H	-1.819055	0.340750	-1.046488
H	0.169003	-1.625293	3.267236
H	0.568445	-0.586593	-3.583195
O	1.003668	2.232922	-1.564604
H	0.932883	1.410639	-2.083789
O	-0.258051	1.177925	2.025041
H	0.626619	1.055587	1.578458
H	0.118478	2.326426	-1.174580
H	-0.132033	1.879775	2.672231
O	-0.702473	-1.325809	2.992958
H	-0.567834	-0.386877	2.734635
O	-1.805685	-0.534584	-1.480067
H	-1.568636	-1.159338	-0.769208
O	0.609330	-0.318243	-2.659987
H	-0.310022	-0.414862	-2.307283
O	1.987946	0.841111	0.674568
H	1.740215	1.384242	-0.101361
H	1.924192	-0.082167	0.345214
O	1.704172	-1.680844	-0.437602
H	0.850190	-1.976554	-0.066689
H	1.454874	-1.311056	-1.303285
O	-1.535280	1.950740	-0.258466
H	-2.261696	2.558624	-0.090456
H	-1.163166	1.723118	0.621612

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	0.962284
O1	H3	0.988389
H4	O15	0.976923
H5	O13	0.961452
H6	O17	0.962287
O7	H8	0.975045
O7	H11	0.971814
O9	H12	0.962979
O9	H10	0.998521
O13	H14	0.983083
O15	H16	0.975618
O17	H18	0.989416
O19	H21	0.982334
O19	H20	0.978993
O22	H23	0.976886
O22	H24	0.973807
O25	H27	0.982251
O25	H26	0.961993

Solvation input


CPCM Dielectric	-0.07042397Eh
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	-686.59835817	Eh
Nuclear Repulsion	615.57902829	Eh
Electronic Energy	-1302.17738646	Eh
One Electron Energy	-2173.40149601	Eh
Two Electron Energy	871.22410955	Eh
Potential Energy	-1368.85391148	Eh
Kinetic Energy	682.25555331	Eh
Virial Ratio	2.00636536

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42030	-0.34751	-1.76781
y	-0.14132	-0.00609	-0.14741
z	0.89128	0.31043	1.20171
μ [Debye]			5.44621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59835817	Eh
Dispersion correction	-0.01082887	Eh
Final Single Point Energy	-686.52541352	Eh
CPCM Dielectric	-0.07042397	Eh
Nuclear Repulsion	615.57902829	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF38_orca
O	-0.846905	-2.291061	0.488891
H	-1.116835	-3.214423	0.509948
H	-0.844271	-1.985524	1.428822
H	-1.817768	0.339328	-1.044377
H	0.153217	-1.625153	3.277192
H	0.565970	-0.584943	-3.586604
O	1.001378	2.232417	-1.564062
H	0.930717	1.411286	-2.084952
O	-0.255068	1.178182	2.025569
H	0.629372	1.052631	1.579108
H	0.116673	2.325531	-1.173027
H	-0.126377	1.880189	2.672062
O	-0.714777	-1.321455	2.992251
H	-0.572129	-0.383174	2.735149
O	-1.804099	-0.535691	-1.478544
H	-1.566117	-1.161319	-0.768809
O	0.608002	-0.316126	-2.663650
H	-0.309373	-0.419760	-2.307718
O	1.989523	0.839978	0.673601
H	1.742025	1.383780	-0.101822
H	1.927813	-0.082922	0.342646
O	1.705619	-1.678938	-0.442795
H	0.852756	-1.975320	-0.069691
H	1.455303	-1.309440	-1.308242
O	-1.534952	1.948322	-0.255983
H	-2.261796	2.555375	-0.086831
H	-1.161360	1.721277	0.623738

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	0.962239
O1	H3	0.988347
H4	O15	0.976906
H5	O13	0.962724
H6	O17	0.962223
O7	H8	0.974975
O7	H11	0.971741
O9	H12	0.962979
O9	H10	0.998661
O13	H14	0.983271
O15	H16	0.975587
O17	H18	0.989447
O19	H21	0.982387
O19	H20	0.978906
O22	H23	0.976946
O22	H24	0.973748
O25	H27	0.982359
O25	H26	0.961992

Solvation input


CPCM Dielectric	-0.07038648Eh
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	-686.59842414	Eh
Nuclear Repulsion	615.65166345	Eh
Electronic Energy	-1302.25008759	Eh
One Electron Energy	-2173.55946411	Eh
Two Electron Energy	871.30937652	Eh
Potential Energy	-1368.85319448	Eh
Kinetic Energy	682.25477034	Eh
Virial Ratio	2.00636662

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41470	-0.34771	-1.76241
y	-0.15302	-0.00693	-0.15995
z	0.90397	0.31341	1.21738
μ [Debye]			5.45966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59842414	Eh
Dispersion correction	-0.01082924	Eh
Final Single Point Energy	-686.52543418	Eh
CPCM Dielectric	-0.07038648	Eh
Nuclear Repulsion	615.65166345	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF38_orca
O	-0.843414	-2.291960	0.489095
H	-1.114121	-3.214843	0.511194
H	-0.850201	-1.982408	1.427672
H	-1.816319	0.338965	-1.041524
H	0.147580	-1.624972	3.280286
H	0.564253	-0.583429	-3.587824
O	0.998939	2.231570	-1.562637
H	0.928264	1.411682	-2.085376
O	-0.254433	1.178168	2.025135
H	0.628838	1.050649	1.578482
H	0.114105	2.323322	-1.171941
H	-0.123043	1.880819	2.670191
O	-0.718648	-1.320379	2.989843
H	-0.571863	-0.384085	2.731235
O	-1.803051	-0.535263	-1.477163
H	-1.560938	-1.161085	-0.769022
O	0.608253	-0.316616	-2.664675
H	-0.307989	-0.421478	-2.307027
O	1.992151	0.839664	0.674383
H	1.744542	1.384370	-0.100158
H	1.933101	-0.082276	0.340500
O	1.705529	-1.678176	-0.443548
H	0.853887	-1.976212	-0.069345
H	1.452491	-1.310569	-1.308620
O	-1.536773	1.949081	-0.255505
H	-2.264050	2.555187	-0.085123
H	-1.160555	1.723321	0.623358

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	0.962021
O1	H3	0.988330
H4	O15	0.976848
H5	O13	0.963060
H6	O17	0.961940
O7	H8	0.974919
O7	H11	0.971593
O9	H12	0.962849
O9	H10	0.997962
O13	H14	0.982380
O15	H16	0.975569
O17	H18	0.989145
O19	H21	0.982313
O19	H20	0.978738
O22	H23	0.976805
O22	H24	0.973403
O25	H27	0.982297
O25	H26	0.961939

Solvation input


CPCM Dielectric	-0.07038684Eh
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	-686.59844207	Eh
Nuclear Repulsion	615.70941968	Eh
Electronic Energy	-1302.30786174	Eh
One Electron Energy	-2173.67060445	Eh
Two Electron Energy	871.36274271	Eh
Potential Energy	-1368.86103525	Eh
Kinetic Energy	682.26259319	Eh
Virial Ratio	2.00635510

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41428	-0.34945	-1.76374
y	-0.15417	-0.00703	-0.16120
z	0.90486	0.31622	1.22108
μ [Debye]			5.46799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59844207	Eh
Dispersion correction	-0.01083112	Eh
Final Single Point Energy	-686.52544397	Eh
CPCM Dielectric	-0.07038684	Eh
Nuclear Repulsion	615.70941968	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF38_orca
O	-0.843414	-2.291960	0.489095
H	-1.114121	-3.214843	0.511194
H	-0.850201	-1.982408	1.427672
H	-1.816319	0.338965	-1.041524
H	0.147580	-1.624972	3.280286
H	0.564253	-0.583429	-3.587824
O	0.998939	2.231570	-1.562637
H	0.928264	1.411682	-2.085376
O	-0.254433	1.178168	2.025135
H	0.628838	1.050649	1.578482
H	0.114105	2.323322	-1.171941
H	-0.123043	1.880819	2.670191
O	-0.718648	-1.320379	2.989843
H	-0.571863	-0.384085	2.731235
O	-1.803051	-0.535263	-1.477163
H	-1.560938	-1.161085	-0.769022
O	0.608253	-0.316616	-2.664675
H	-0.307989	-0.421478	-2.307027
O	1.992151	0.839664	0.674383
H	1.744542	1.384370	-0.100158
H	1.933101	-0.082276	0.340500
O	1.705529	-1.678176	-0.443548
H	0.853887	-1.976212	-0.069345
H	1.452491	-1.310569	-1.308620
O	-1.536773	1.949081	-0.255505
H	-2.264050	2.555187	-0.085123
H	-1.160555	1.723321	0.623358

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	0.962021
O1	H3	0.988330
H4	O15	0.976848
H5	O13	0.963060
H6	O17	0.961940
O7	H8	0.974919
O7	H11	0.971593
O9	H12	0.962849
O9	H10	0.997962
O13	H14	0.982380
O15	H16	0.975569
O17	H18	0.989145
O19	H21	0.982313
O19	H20	0.978738
O22	H23	0.976805
O22	H24	0.973403
O25	H27	0.982297
O25	H26	0.961939

Solvation input


CPCM Dielectric	-0.07038770Eh
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	-686.59841787	Eh
Nuclear Repulsion	615.70941968	Eh
Electronic Energy	-1302.30783754	Eh
One Electron Energy	-2173.66893484	Eh
Two Electron Energy	871.36109729	Eh
Potential Energy	-1368.85941200	Eh
Kinetic Energy	682.26099413	Eh
Virial Ratio	2.00635743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41428	-0.34951	-1.76380
y	-0.15417	-0.00709	-0.16126
z	0.90486	0.31631	1.22117
μ [Debye]			5.46826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59841787	Eh
Dispersion correction	-0.01083112	Eh
Final Single Point Energy	-686.52541977	Eh
CPCM Dielectric	-0.0703877	Eh
Nuclear Repulsion	615.70941968	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497232
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 )

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