/15H2O/14H2O/water CONF102

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF102_orca
O	-1.882338	-0.068959	0.513406
H	-0.044748	-3.359748	-2.605660
H	2.591695	0.200096	1.035722
O	0.159602	1.334219	-0.470082
H	-0.600497	0.817787	-0.093492
O	0.314866	-0.125748	3.921475
H	0.063983	-0.846739	3.308617
H	0.326219	2.055300	0.166857
H	-0.343173	0.572997	3.733044
O	-0.067870	-2.549154	-2.087534
H	0.511007	-1.909784	-2.569817
O	2.468182	-0.120898	0.124032
H	1.663929	0.351161	-0.170644
O	-0.508171	-1.930147	2.021799
H	0.201359	-2.237106	1.392275
H	-0.998040	-2.717708	2.278225
O	1.366532	-2.603372	0.297140
H	1.827412	-1.735628	0.237108
H	0.866563	-2.669013	-0.540099
O	0.707459	2.969647	1.698181
H	1.396120	2.378742	2.076424
H	1.055426	3.864389	1.759728
O	-1.467738	1.867817	3.063258
H	-0.763379	2.371865	2.614095
H	-1.873638	1.355035	2.355040
O	-2.597622	0.628346	-3.650234
H	-1.697045	0.980789	-3.495308
H	-3.184387	1.292728	-3.278112
O	2.362859	1.032723	2.672503
H	3.060925	1.247904	3.298447
H	1.658821	0.562878	3.191801
O	-2.579362	-1.388493	-1.748845
H	-1.723817	-1.835753	-1.897598
H	-2.616848	-0.690487	-2.434894
O	-0.042800	1.452538	-3.099931
H	0.009103	1.529660	-2.114434
H	0.291069	2.282532	-3.454622
O	1.557730	-0.762729	-3.273531
H	2.197155	-0.629130	-2.567428
H	-1.442224	-0.755734	1.053967
H	1.026862	0.061909	-3.282455
H	-2.203170	-0.541014	-0.291508

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	0.986740
O1	H40	0.978553
H2	O10	0.962316
H3	O12	0.974408
O4	H8	0.976427
O4	H5	0.993113
O6	H7	0.978961
O6	H9	0.978144
O10	H11	0.988175
O12	H13	0.978006
O14	H16	0.962278
O14	H15	0.996974
O17	H18	0.984375
O17	H19	0.977367
O20	H22	0.961994
O20	H21	0.983102
O23	H24	0.975671
O23	H25	0.963988
O26	H27	0.979417
O26	H28	0.961338
O29	H30	0.961980
O29	H31	0.993023
O32	H33	0.976794
O32	H34	0.979429
O35	H36	0.989872
O35	H37	0.962374
O38	H41	0.980779
O38	H39	0.961922

Solvation input


CPCM Dielectric	-0.09652806Eh
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	-1068.05207823	Eh
Nuclear Repulsion	1289.93598252	Eh
Electronic Energy	-2357.98806075	Eh
One Electron Energy	-4045.25987574	Eh
Two Electron Energy	1687.27181499	Eh
Potential Energy	-2129.35493118	Eh
Kinetic Energy	1061.30285296	Eh
Virial Ratio	2.00635938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.39340	0.30304	1.69644
y	2.10283	0.40886	2.51169
z	-0.21475	-0.26380	-0.47855
μ [Debye]			7.79943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05207823	Eh
Dispersion correction	-0.01869525	Eh
Final Single Point Energy	-1067.93644877	Eh
CPCM Dielectric	-0.09652806	Eh
Nuclear Repulsion	1289.93598252	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF102_orca
O	-1.880617	-0.069475	0.514976
H	-0.045126	-3.359973	-2.605663
H	2.591355	0.200157	1.036053
O	0.161323	1.334151	-0.470297
H	-0.599331	0.818139	-0.094226
O	0.312481	-0.124010	3.922015
H	0.064553	-0.846214	3.309471
H	0.327537	2.056032	0.165902
H	-0.346310	0.573092	3.729974
O	-0.068796	-2.549395	-2.087185
H	0.509806	-1.909514	-2.570146
O	2.470017	-0.119861	0.123639
H	1.665177	0.351423	-0.171417
O	-0.505883	-1.930923	2.022396
H	0.203009	-2.238056	1.392481
H	-0.997136	-2.717929	2.277715
O	1.368424	-2.604522	0.296868
H	1.829236	-1.736348	0.236357
H	0.867172	-2.668876	-0.539776
O	0.708526	2.969353	1.698124
H	1.396440	2.378192	2.077282
H	1.056868	3.864092	1.760460
O	-1.470765	1.868268	3.060508
H	-0.764532	2.371620	2.613268
H	-1.874453	1.356078	2.350469
O	-2.599431	0.629266	-3.650284
H	-1.698496	0.981951	-3.497565
H	-3.184975	1.293276	-3.274559
O	2.362778	1.032782	2.675283
H	3.059621	1.248226	3.302699
H	1.658119	0.561111	3.192494
O	-2.580369	-1.386975	-1.748102
H	-1.725651	-1.835170	-1.898640
H	-2.616951	-0.688921	-2.434272
O	-0.044331	1.452327	-3.100332
H	0.008622	1.529482	-2.114591
H	0.289172	2.282803	-3.454372
O	1.557252	-0.764463	-3.274110
H	2.198307	-0.629694	-2.568897
H	-1.439420	-0.756392	1.054888
H	1.026256	0.060167	-3.281776
H	-2.201460	-0.541566	-0.290182

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	0.986960
O1	H40	0.978782
H2	O10	0.962505
H3	O12	0.974492
O4	H8	0.976467
O4	H5	0.993122
O6	H7	0.978906
O6	H9	0.978180
O10	H11	0.988676
O12	H13	0.978230
O14	H16	0.962235
O14	H15	0.996821
O17	H18	0.984751
O17	H19	0.977429
O20	H22	0.962178
O20	H21	0.983086
O23	H24	0.975783
O23	H25	0.964084
O26	H27	0.979486
O26	H28	0.961738
O29	H30	0.962111
O29	H31	0.993240
O32	H33	0.976772
O32	H34	0.979514
O35	H36	0.990173
O35	H37	0.962423
O38	H41	0.980831
O38	H39	0.962517

Solvation input


CPCM Dielectric	-0.09658668Eh
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	-1068.05203039	Eh
Nuclear Repulsion	1289.76314763	Eh
Electronic Energy	-2357.81517803	Eh
One Electron Energy	-4044.90518863	Eh
Two Electron Energy	1687.09001060	Eh
Potential Energy	-2129.34451877	Eh
Kinetic Energy	1061.29248837	Eh
Virial Ratio	2.00636916

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.39520	0.30258	1.69778
y	2.10100	0.40706	2.50806
z	-0.21938	-0.26416	-0.48355
μ [Debye]			7.79575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05203039	Eh
Dispersion correction	-0.0186921	Eh
Final Single Point Energy	-1067.93642039	Eh
CPCM Dielectric	-0.09658668	Eh
Nuclear Repulsion	1289.76314763	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF102_orca
O	-1.874915	-0.071259	0.517825
H	-0.047583	-3.360202	-2.604424
H	2.593440	0.200739	1.035923
O	0.166214	1.334466	-0.471472
H	-0.592365	0.816489	-0.094281
O	0.305919	-0.121150	3.923690
H	0.060128	-0.843613	3.310898
H	0.332449	2.057081	0.163967
H	-0.352398	0.575532	3.727791
O	-0.071660	-2.548838	-2.086649
H	0.509283	-1.910603	-2.570785
O	2.473962	-0.118479	0.122980
H	1.669857	0.354410	-0.172828
O	-0.500306	-1.933531	2.022309
H	0.209952	-2.240354	1.394386
H	-0.992951	-2.720172	2.275789
O	1.373777	-2.607691	0.295290
H	1.834100	-1.738825	0.234463
H	0.870645	-2.669121	-0.540585
O	0.712290	2.968136	1.698592
H	1.398248	2.375888	2.079672
H	1.061969	3.862489	1.762811
O	-1.477336	1.867949	3.051556
H	-0.770325	2.371963	2.606156
H	-1.878340	1.357503	2.338400
O	-2.604339	0.632133	-3.649813
H	-1.703479	0.985616	-3.497722
H	-3.188665	1.295100	-3.268858
O	2.362011	1.030179	2.682966
H	3.057280	1.248956	3.311278
H	1.653618	0.564623	3.201125
O	-2.583837	-1.382846	-1.746086
H	-1.730111	-1.831875	-1.899463
H	-2.618785	-0.684717	-2.432587
O	-0.048483	1.451488	-3.101279
H	0.006834	1.529272	-2.115227
H	0.283892	2.283031	-3.454173
O	1.555582	-0.768876	-3.276014
H	2.198787	-0.631477	-2.572118
H	-1.432697	-0.760971	1.054055
H	1.024758	0.055819	-3.282314
H	-2.198401	-0.540559	-0.288295

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	0.987277
O1	H40	0.979184
H2	O10	0.962799
H3	O12	0.974495
O4	H8	0.976519
O4	H5	0.992983
O6	H7	0.978713
O6	H9	0.978327
O10	H11	0.989559
O12	H13	0.978627
O14	H16	0.962162
O14	H15	0.996441
O17	H18	0.985152
O17	H19	0.977549
O20	H22	0.962428
O20	H21	0.983116
O23	H24	0.975846
O23	H25	0.964340
O26	H27	0.979607
O26	H28	0.962335
O29	H30	0.962309
O29	H31	0.993505
O32	H33	0.976729
O32	H34	0.979739
O35	H36	0.990661
O35	H37	0.962534
O38	H41	0.980783
O38	H39	0.963359

Solvation input


CPCM Dielectric	-0.09663146Eh
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	-1068.05199132	Eh
Nuclear Repulsion	1289.42087770	Eh
Electronic Energy	-2357.47286901	Eh
One Electron Energy	-4044.22061688	Eh
Two Electron Energy	1686.74774787	Eh
Potential Energy	-2129.33222495	Eh
Kinetic Energy	1061.28023363	Eh
Virial Ratio	2.00638074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.39952	0.30085	1.70037
y	2.11308	0.40153	2.51461
z	-0.22036	-0.26553	-0.48589
μ [Debye]			7.81395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05199132	Eh
Dispersion correction	-0.01868264	Eh
Final Single Point Energy	-1067.9364345	Eh
CPCM Dielectric	-0.09663146	Eh
Nuclear Repulsion	1289.4208777	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF102_orca
O	-1.874915	-0.071259	0.517825
H	-0.047583	-3.360202	-2.604424
H	2.593440	0.200739	1.035923
O	0.166214	1.334466	-0.471472
H	-0.592365	0.816489	-0.094281
O	0.305919	-0.121150	3.923690
H	0.060128	-0.843613	3.310898
H	0.332449	2.057081	0.163967
H	-0.352398	0.575532	3.727791
O	-0.071660	-2.548838	-2.086649
H	0.509283	-1.910603	-2.570785
O	2.473962	-0.118479	0.122980
H	1.669857	0.354410	-0.172828
O	-0.500306	-1.933531	2.022309
H	0.209952	-2.240354	1.394386
H	-0.992951	-2.720172	2.275789
O	1.373777	-2.607691	0.295290
H	1.834100	-1.738825	0.234463
H	0.870645	-2.669121	-0.540585
O	0.712290	2.968136	1.698592
H	1.398248	2.375888	2.079672
H	1.061969	3.862489	1.762811
O	-1.477336	1.867949	3.051556
H	-0.770325	2.371963	2.606156
H	-1.878340	1.357503	2.338400
O	-2.604339	0.632133	-3.649813
H	-1.703479	0.985616	-3.497722
H	-3.188665	1.295100	-3.268858
O	2.362011	1.030179	2.682966
H	3.057280	1.248956	3.311278
H	1.653618	0.564623	3.201125
O	-2.583837	-1.382846	-1.746086
H	-1.730111	-1.831875	-1.899463
H	-2.618785	-0.684717	-2.432587
O	-0.048483	1.451488	-3.101279
H	0.006834	1.529272	-2.115227
H	0.283892	2.283031	-3.454173
O	1.555582	-0.768876	-3.276014
H	2.198787	-0.631477	-2.572118
H	-1.432697	-0.760971	1.054055
H	1.024758	0.055819	-3.282314
H	-2.198401	-0.540559	-0.288295

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	0.987277
O1	H40	0.979184
H2	O10	0.962799
H3	O12	0.974495
O4	H8	0.976519
O4	H5	0.992983
O6	H7	0.978713
O6	H9	0.978327
O10	H11	0.989559
O12	H13	0.978627
O14	H16	0.962162
O14	H15	0.996441
O17	H18	0.985152
O17	H19	0.977549
O20	H22	0.962428
O20	H21	0.983116
O23	H24	0.975846
O23	H25	0.964340
O26	H27	0.979607
O26	H28	0.962335
O29	H30	0.962309
O29	H31	0.993505
O32	H33	0.976729
O32	H34	0.979739
O35	H36	0.990661
O35	H37	0.962534
O38	H41	0.980783
O38	H39	0.963359

Solvation input


CPCM Dielectric	-0.09662933Eh
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	-1068.05202919	Eh
Nuclear Repulsion	1289.42087770	Eh
Electronic Energy	-2357.47290689	Eh
One Electron Energy	-4044.22273831	Eh
Two Electron Energy	1686.74983142	Eh
Potential Energy	-2129.33481219	Eh
Kinetic Energy	1061.28278299	Eh
Virial Ratio	2.00637836

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.39952	0.30081	1.70032
y	2.11308	0.40117	2.51425
z	-0.22036	-0.26564	-0.48600
μ [Debye]			7.81320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05202919	Eh
Dispersion correction	-0.01868264	Eh
Final Single Point Energy	-1067.93647238	Eh
CPCM Dielectric	-0.09662933	Eh
Nuclear Repulsion	1289.4208777	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF102_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496883
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