/15H2O/14H2O/water CONF6

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF6_orca
O	1.830221	-3.234584	-0.295466
H	-1.087485	-3.339839	1.155664
H	2.596431	-1.643737	0.120568
O	-2.164693	2.166762	1.372569
H	-2.047410	1.224571	1.143532
O	-0.360532	-0.161247	-1.786053
H	-0.724195	-0.204157	-0.868164
H	-1.326588	2.391329	1.815647
H	-0.963387	0.443309	-2.277767
O	-1.837434	-3.100093	0.563000
H	-2.599123	-3.595771	0.878771
O	2.912116	-0.780174	0.445519
H	2.654679	-0.138519	-0.243526
O	1.125640	3.431357	-0.217737
H	1.457016	2.626341	-0.666008
H	0.208153	3.527653	-0.533232
O	-1.608540	3.411480	-0.937757
H	-1.880428	2.962975	-0.096803
H	-2.090210	4.244543	-0.956716
O	0.903619	-0.232888	2.231931
H	1.646723	-0.417901	1.615228
H	0.871595	0.740550	2.313832
O	0.402564	-3.532871	2.035007
H	0.492837	-2.663190	2.439072
H	0.992661	-3.494735	1.252556
O	-1.964352	1.670887	-3.005980
H	-1.888824	2.341592	-2.292910
H	-1.424429	2.018991	-3.722231
O	0.523244	2.515471	2.224682
H	0.870456	3.117368	2.889849
H	0.810527	2.879023	1.348586
O	-0.346185	-2.958602	-1.847081
H	-0.369088	-1.989634	-1.971978
H	-0.979045	-3.114320	-1.124037
O	1.949596	1.073361	-1.386972
H	2.404598	1.157724	-2.230903
H	1.088001	0.621206	-1.588563
O	-1.323774	-0.394120	0.719050
H	-1.661539	-1.312177	0.729455
H	1.073456	-3.154007	-0.929679
H	-0.507299	-0.400044	1.278341
H	2.369265	-3.965848	-0.613219

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	H42	0.962436
O1	H40	0.990662
H2	O10	0.985471
H3	O12	0.975188
O4	H5	0.976697
O4	H8	0.974253
O6	H9	0.985244
O6	H7	0.988237
O10	H11	0.962070
O12	H13	0.976103
O14	H16	0.974983
O14	H15	0.979187
O17	H18	0.991102
O17	H19	0.962476
O20	H21	0.983237
O20	H22	0.977402
O23	H25	0.980764
O23	H24	0.963204
O26	H27	0.981844
O26	H28	0.962138
O29	H30	0.961916
O29	H31	0.991083
O32	H33	0.977253
O32	H34	0.973423
O35	H36	0.962478
O35	H37	0.993695
O38	H39	0.978275
O38	H41	0.989683

Solvation input


CPCM Dielectric	-0.08852385Eh
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	-1068.05707285	Eh
Nuclear Repulsion	1296.89652259	Eh
Electronic Energy	-2364.95359544	Eh
One Electron Energy	-4059.35232201	Eh
Two Electron Energy	1694.39872658	Eh
Potential Energy	-2129.33020130	Eh
Kinetic Energy	1061.27312845	Eh
Virial Ratio	2.00639227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07960	-0.19886	-0.27846
y	0.92710	-0.05606	0.87103
z	-1.13539	-0.23664	-1.37203
μ [Debye]			4.19104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05707285	Eh
Dispersion correction	-0.01894749	Eh
Final Single Point Energy	-1067.93793951	Eh
CPCM Dielectric	-0.08852385	Eh
Nuclear Repulsion	1296.89652259	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF6_orca
O	1.830832	-3.232970	-0.297397
H	-1.089847	-3.344493	1.153062
H	2.594452	-1.642640	0.116270
O	-2.165658	2.168654	1.374446
H	-2.047487	1.225877	1.148149
O	-0.357514	-0.160590	-1.783577
H	-0.721507	-0.202853	-0.865815
H	-1.327110	2.393500	1.816652
H	-0.961322	0.442293	-2.276074
O	-1.839898	-3.099995	0.562584
H	-2.603312	-3.591539	0.880766
O	2.911920	-0.781100	0.445460
H	2.656326	-0.138347	-0.243768
O	1.125135	3.432868	-0.219187
H	1.458749	2.627665	-0.665783
H	0.207812	3.524066	-0.536477
O	-1.608682	3.409964	-0.938624
H	-1.880916	2.960635	-0.098164
H	-2.092258	4.241971	-0.957352
O	0.906704	-0.230081	2.234267
H	1.647498	-0.420163	1.616422
H	0.874996	0.743858	2.309743
O	0.399392	-3.537657	2.031481
H	0.489174	-2.670840	2.442540
H	0.991222	-3.492371	1.250924
O	-1.964688	1.666619	-3.005216
H	-1.892439	2.338022	-2.292538
H	-1.425408	2.017420	-3.720814
O	0.522681	2.516382	2.224857
H	0.867742	3.120732	2.888903
H	0.809018	2.880040	1.348834
O	-0.346193	-2.957925	-1.849305
H	-0.367776	-1.988508	-1.968793
H	-0.979812	-3.115547	-1.127310
O	1.953829	1.075120	-1.386386
H	2.408242	1.156971	-2.230885
H	1.092849	0.622224	-1.587436
O	-1.323671	-0.392288	0.720448
H	-1.659768	-1.310863	0.730649
H	1.073735	-3.153880	-0.930895
H	-0.508443	-0.398660	1.281207
H	2.370258	-3.963504	-0.615778

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	H42	0.962303
O1	H40	0.990339
H2	O10	0.985403
H3	O12	0.975399
O4	H5	0.976731
O4	H8	0.974302
O6	H9	0.985193
O6	H7	0.988213
O10	H11	0.962110
O12	H13	0.976471
O14	H16	0.974921
O14	H15	0.979336
O17	H18	0.991151
O17	H19	0.962513
O20	H21	0.983178
O20	H22	0.977374
O23	H25	0.980603
O23	H24	0.963536
O26	H27	0.981790
O26	H28	0.962271
O29	H30	0.961906
O29	H31	0.990784
O32	H33	0.976992
O32	H34	0.973445
O35	H36	0.962481
O35	H37	0.993389
O38	H39	0.978185
O38	H41	0.989489

Solvation input


CPCM Dielectric	-0.08873017Eh
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	-1068.05695799	Eh
Nuclear Repulsion	1296.67295692	Eh
Electronic Energy	-2364.72991491	Eh
One Electron Energy	-4058.89506917	Eh
Two Electron Energy	1694.16515426	Eh
Potential Energy	-2129.32930193	Eh
Kinetic Energy	1061.27234394	Eh
Virial Ratio	2.00639291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08632	-0.19889	-0.28521
y	0.92148	-0.05579	0.86569
z	-1.13323	-0.23716	-1.37039
μ [Debye]			4.18335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05695799	Eh
Dispersion correction	-0.0189411	Eh
Final Single Point Energy	-1067.93790719	Eh
CPCM Dielectric	-0.08873017	Eh
Nuclear Repulsion	1296.67295692	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF6_orca
O	1.831287	-3.230378	-0.298662
H	-1.095767	-3.342505	1.155161
H	2.595380	-1.643177	0.115908
O	-2.167809	2.170487	1.378186
H	-2.048348	1.228203	1.150561
O	-0.353290	-0.160439	-1.779962
H	-0.717571	-0.202003	-0.862308
H	-1.328330	2.394736	1.819119
H	-0.957962	0.441131	-2.273033
O	-1.843997	-3.099679	0.561666
H	-2.608512	-3.588904	0.880868
O	2.914196	-0.781802	0.445099
H	2.657619	-0.140802	-0.245711
O	1.124850	3.434155	-0.221265
H	1.457678	2.629279	-0.669047
H	0.207058	3.523818	-0.537940
O	-1.609945	3.405988	-0.939043
H	-1.881830	2.960524	-0.096513
H	-2.093179	4.238197	-0.959836
O	0.911607	-0.227116	2.235262
H	1.651127	-0.413012	1.614887
H	0.875827	0.746494	2.313885
O	0.394308	-3.545069	2.028567
H	0.486278	-2.678541	2.439720
H	0.985183	-3.499980	1.247388
O	-1.966953	1.660042	-3.003691
H	-1.893561	2.332542	-2.292318
H	-1.428186	2.010665	-3.719886
O	0.521311	2.518172	2.224623
H	0.865966	3.124225	2.887363
H	0.807909	2.880733	1.348639
O	-0.345671	-2.956929	-1.851720
H	-0.368052	-1.987344	-1.969666
H	-0.980190	-3.115098	-1.130857
O	1.960254	1.076542	-1.385502
H	2.413628	1.156896	-2.230767
H	1.099048	0.624624	-1.586126
O	-1.323502	-0.390394	0.723422
H	-1.658378	-1.309410	0.733901
H	1.075512	-3.149371	-0.933057
H	-0.507298	-0.397852	1.282122
H	2.371179	-3.959541	-0.619335

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	H42	0.962285
O1	H40	0.990058
H2	O10	0.985418
H3	O12	0.975693
O4	H5	0.976721
O4	H8	0.974389
O6	H9	0.985207
O6	H7	0.988189
O10	H11	0.962140
O12	H13	0.976694
O14	H16	0.975020
O14	H15	0.979341
O17	H18	0.991068
O17	H19	0.962559
O20	H21	0.983012
O20	H22	0.977435
O23	H25	0.980514
O23	H24	0.963523
O26	H27	0.981679
O26	H28	0.962363
O29	H30	0.961931
O29	H31	0.990423
O32	H33	0.976989
O32	H34	0.973281
O35	H36	0.962537
O35	H37	0.993054
O38	H39	0.978183
O38	H41	0.989136

Solvation input


CPCM Dielectric	-0.08906029Eh
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	-1068.05686375	Eh
Nuclear Repulsion	1296.32222258	Eh
Electronic Energy	-2364.37908633	Eh
One Electron Energy	-4058.18178683	Eh
Two Electron Energy	1693.80270051	Eh
Potential Energy	-2129.32889429	Eh
Kinetic Energy	1061.27203054	Eh
Virial Ratio	2.00639311

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09245	-0.19868	-0.29113
y	0.93005	-0.05512	0.87493
z	-1.14103	-0.23814	-1.37917
μ [Debye]			4.21691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05686375	Eh
Dispersion correction	-0.01892972	Eh
Final Single Point Energy	-1067.93792704	Eh
CPCM Dielectric	-0.08906029	Eh
Nuclear Repulsion	1296.32222258	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF6_orca
O	1.831287	-3.230378	-0.298662
H	-1.095767	-3.342505	1.155161
H	2.595380	-1.643177	0.115908
O	-2.167809	2.170487	1.378186
H	-2.048348	1.228203	1.150561
O	-0.353290	-0.160439	-1.779962
H	-0.717571	-0.202003	-0.862308
H	-1.328330	2.394736	1.819119
H	-0.957962	0.441131	-2.273033
O	-1.843997	-3.099679	0.561666
H	-2.608512	-3.588904	0.880868
O	2.914196	-0.781802	0.445099
H	2.657619	-0.140802	-0.245711
O	1.124850	3.434155	-0.221265
H	1.457678	2.629279	-0.669047
H	0.207058	3.523818	-0.537940
O	-1.609945	3.405988	-0.939043
H	-1.881830	2.960524	-0.096513
H	-2.093179	4.238197	-0.959836
O	0.911607	-0.227116	2.235262
H	1.651127	-0.413012	1.614887
H	0.875827	0.746494	2.313885
O	0.394308	-3.545069	2.028567
H	0.486278	-2.678541	2.439720
H	0.985183	-3.499980	1.247388
O	-1.966953	1.660042	-3.003691
H	-1.893561	2.332542	-2.292318
H	-1.428186	2.010665	-3.719886
O	0.521311	2.518172	2.224623
H	0.865966	3.124225	2.887363
H	0.807909	2.880733	1.348639
O	-0.345671	-2.956929	-1.851720
H	-0.368052	-1.987344	-1.969666
H	-0.980190	-3.115098	-1.130857
O	1.960254	1.076542	-1.385502
H	2.413628	1.156896	-2.230767
H	1.099048	0.624624	-1.586126
O	-1.323502	-0.390394	0.723422
H	-1.658378	-1.309410	0.733901
H	1.075512	-3.149371	-0.933057
H	-0.507298	-0.397852	1.282122
H	2.371179	-3.959541	-0.619335

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	H42	0.962285
O1	H40	0.990058
H2	O10	0.985418
H3	O12	0.975693
O4	H5	0.976721
O4	H8	0.974389
O6	H9	0.985207
O6	H7	0.988189
O10	H11	0.962140
O12	H13	0.976694
O14	H16	0.975020
O14	H15	0.979341
O17	H18	0.991068
O17	H19	0.962559
O20	H21	0.983012
O20	H22	0.977435
O23	H25	0.980514
O23	H24	0.963523
O26	H27	0.981679
O26	H28	0.962363
O29	H30	0.961931
O29	H31	0.990423
O32	H33	0.976989
O32	H34	0.973281
O35	H36	0.962537
O35	H37	0.993054
O38	H39	0.978183
O38	H41	0.989136

Solvation input


CPCM Dielectric	-0.08902297Eh
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	-1068.05691916	Eh
Nuclear Repulsion	1296.32222258	Eh
Electronic Energy	-2364.37914174	Eh
One Electron Energy	-4058.18345043	Eh
Two Electron Energy	1693.80430869	Eh
Potential Energy	-2129.33106790	Eh
Kinetic Energy	1061.27414873	Eh
Virial Ratio	2.00639116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09245	-0.19830	-0.29074
y	0.93005	-0.05499	0.87506
z	-1.14103	-0.23822	-1.37925
μ [Debye]			4.21709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05691916	Eh
Dispersion correction	-0.01892972	Eh
Final Single Point Energy	-1067.93798245	Eh
CPCM Dielectric	-0.08902297	Eh
Nuclear Repulsion	1296.32222258	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496981
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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