/15H2O/14H2O/water CONF30

Title:	/15H2O/14H2O/water CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496939
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF30_orca
O	0.257377	-1.190778	-1.167042
H	1.695655	-1.862887	1.366838
H	2.124891	-1.186393	-1.725772
O	-2.413705	-1.835094	-1.340897
H	-2.773481	-2.601635	-1.798547
O	0.896234	0.811157	2.649975
H	0.988105	0.798061	3.607824
H	-2.393147	-2.074250	-0.377452
H	1.797692	1.015082	2.290898
O	0.743439	-1.695410	1.499309
H	0.717219	-0.823763	1.944454
O	3.062684	-0.938581	-1.700957
H	3.033882	0.029554	-1.580942
O	3.320499	1.175749	1.576990
H	3.523773	0.232755	1.443664
H	3.121876	1.498508	0.676688
O	-3.648890	0.592459	-1.555252
H	-3.246799	-0.300603	-1.509023
H	-3.432566	0.991365	-0.707779
O	3.473242	-1.585030	0.905878
H	3.396787	-1.413181	-0.062057
H	4.198637	-2.208377	1.009930
O	-3.115217	0.113379	2.043568
H	-3.879275	0.229936	1.470818
H	-2.450545	0.772940	1.726293
O	-1.884154	2.007557	-3.089794
H	-2.571002	1.503695	-2.598871
H	-1.642059	1.427049	-3.817959
O	-1.253875	1.908870	1.306869
H	-0.510387	1.611760	1.864620
H	-0.916962	1.777996	0.396087
O	-2.186269	-2.305051	1.271430
H	-1.225895	-2.267881	1.380858
H	-2.508505	-1.433314	1.601682
O	2.653785	1.772065	-1.064521
H	2.979047	2.511509	-1.586475
H	1.673212	1.788959	-1.148010
O	-0.039761	1.496185	-1.140450
H	0.024574	0.512147	-1.166948
H	-0.639521	-1.521002	-1.373300
H	-0.627120	1.738492	-1.891607
H	0.386292	-1.372200	-0.210002

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	0.982578
O1	H40	0.977761
H2	O10	0.975865
H3	O12	0.970300
O4	H8	0.992897
O4	H5	0.962532
O6	H9	0.991538
O6	H7	0.962334
O10	H11	0.979086
O12	H13	0.975971
O14	H15	0.973824
O14	H16	0.976815
O17	H19	0.961318
O17	H18	0.980497
O20	H22	0.962074
O20	H21	0.986040
O23	H24	0.961984
O23	H25	0.988672
O26	H28	0.962197
O26	H27	0.983180
O29	H31	0.979879
O29	H30	0.975774
O32	H34	0.986320
O32	H33	0.967303
O35	H36	0.961774
O35	H37	0.984266
O38	H39	0.986495
O38	H41	0.983839

Solvation input


CPCM Dielectric	-0.09529463Eh
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	-1068.05130128	Eh
Nuclear Repulsion	1292.93604308	Eh
Electronic Energy	-2360.98734436	Eh
One Electron Energy	-4050.44859702	Eh
Two Electron Energy	1689.46125266	Eh
Potential Energy	-2129.33457125	Eh
Kinetic Energy	1061.28326997	Eh
Virial Ratio	2.00637721

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92692	0.15727	1.08418
y	-1.06595	-0.06412	-1.13007
z	-0.96912	-0.12995	-1.09908
μ [Debye]			4.86307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05130128	Eh
Dispersion correction	-0.0189225	Eh
Final Single Point Energy	-1067.93478694	Eh
CPCM Dielectric	-0.09529463	Eh
Nuclear Repulsion	1292.93604308	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF30_orca
O	0.257247	-1.190833	-1.166333
H	1.695121	-1.863234	1.366996
H	2.123013	-1.184294	-1.725888
O	-2.412283	-1.839522	-1.340948
H	-2.772761	-2.606486	-1.797311
O	0.896362	0.810979	2.650008
H	0.988857	0.796959	3.607796
H	-2.398343	-2.074127	-0.376014
H	1.797682	1.015306	2.291074
O	0.743080	-1.696207	1.500963
H	0.718217	-0.824052	1.945581
O	3.061435	-0.937686	-1.703064
H	3.032589	0.030310	-1.581733
O	3.321451	1.175194	1.577441
H	3.524055	0.232275	1.442224
H	3.121455	1.498373	0.677582
O	-3.646279	0.591668	-1.555631
H	-3.245653	-0.302580	-1.510424
H	-3.432258	0.987136	-0.704885
O	3.473261	-1.585208	0.903447
H	3.395827	-1.412102	-0.064196
H	4.200005	-2.207206	1.005458
O	-3.116251	0.115114	2.041705
H	-3.878299	0.234799	1.466996
H	-2.450615	0.774140	1.725555
O	-1.883133	2.008283	-3.090492
H	-2.570070	1.504004	-2.599375
H	-1.637274	1.428176	-3.817693
O	-1.253010	1.911071	1.307405
H	-0.510382	1.612524	1.866450
H	-0.915589	1.778866	0.397114
O	-2.189205	-2.305793	1.272845
H	-1.228578	-2.268269	1.381862
H	-2.511271	-1.433475	1.601508
O	2.654312	1.773995	-1.064222
H	2.978899	2.514659	-1.585375
H	1.673485	1.790458	-1.147067
O	-0.038566	1.495752	-1.140476
H	0.022990	0.511212	-1.165161
H	-0.638911	-1.522945	-1.372431
H	-0.626876	1.737571	-1.890973
H	0.386015	-1.373026	-0.209342

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	0.982653
O1	H40	0.977688
H2	O10	0.975821
H3	O12	0.970553
O4	H8	0.993142
O4	H5	0.962520
O6	H9	0.991444
O6	H7	0.962346
O10	H11	0.979264
O12	H13	0.975997
O14	H15	0.973873
O14	H16	0.976826
O17	H19	0.962273
O17	H18	0.980930
O20	H22	0.962000
O20	H21	0.986050
O23	H24	0.961942
O23	H25	0.988604
O26	H28	0.962181
O26	H27	0.983553
O29	H31	0.979776
O29	H30	0.976298
O32	H34	0.986248
O32	H33	0.967521
O35	H36	0.962050
O35	H37	0.984457
O38	H39	0.986771
O38	H41	0.983784

Solvation input


CPCM Dielectric	-0.09544872Eh
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	-1068.05122913	Eh
Nuclear Repulsion	1292.74932273	Eh
Electronic Energy	-2360.80055186	Eh
One Electron Energy	-4050.06623906	Eh
Two Electron Energy	1689.26568721	Eh
Potential Energy	-2129.32587123	Eh
Kinetic Energy	1061.27464210	Eh
Virial Ratio	2.00638533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91933	0.15424	1.07357
y	-1.06429	-0.06562	-1.12992
z	-0.96301	-0.12860	-1.09161
μ [Debye]			4.83668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05122913	Eh
Dispersion correction	-0.01891823	Eh
Final Single Point Energy	-1067.93475254	Eh
CPCM Dielectric	-0.09544872	Eh
Nuclear Repulsion	1292.74932273	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF30_orca
O	0.256035	-1.192496	-1.164936
H	1.694032	-1.864352	1.369323
H	2.118250	-1.179534	-1.728523
O	-2.413320	-1.848211	-1.340003
H	-2.772172	-2.614681	-1.798479
O	0.896241	0.809566	2.650274
H	0.989351	0.795499	3.608030
H	-2.392599	-2.087517	-0.376292
H	1.797588	1.013898	2.291910
O	0.742019	-1.698028	1.503509
H	0.718682	-0.825561	1.948246
O	3.057638	-0.934742	-1.706672
H	3.028142	0.033243	-1.585260
O	3.322587	1.174322	1.578573
H	3.525099	0.231559	1.441325
H	3.123593	1.497571	0.678547
O	-3.642683	0.588963	-1.556410
H	-3.243755	-0.306413	-1.510138
H	-3.425511	0.984048	-0.705024
O	3.473454	-1.583950	0.897722
H	3.393997	-1.410848	-0.069737
H	4.200706	-2.205727	0.996947
O	-3.117975	0.119748	2.039517
H	-3.878828	0.243473	1.464047
H	-2.453111	0.779067	1.722940
O	-1.879824	2.008163	-3.090170
H	-2.567076	1.502866	-2.599447
H	-1.630489	1.431543	-3.818870
O	-1.251086	1.914972	1.309563
H	-0.507903	1.615923	1.868754
H	-0.914083	1.782952	0.399316
O	-2.196625	-2.306114	1.276300
H	-1.235923	-2.269551	1.387052
H	-2.517721	-1.432373	1.601475
O	2.654293	1.778969	-1.062163
H	2.978137	2.520409	-1.583339
H	1.673199	1.793716	-1.145592
O	-0.036902	1.493936	-1.138627
H	0.025139	0.509102	-1.166841
H	-0.640376	-1.525011	-1.369406
H	-0.624782	1.736901	-1.888935
H	0.384280	-1.373577	-0.207595

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	0.982720
O1	H40	0.977715
H2	O10	0.975704
H3	O12	0.971005
O4	H8	0.993195
O4	H5	0.962523
O6	H9	0.991263
O6	H7	0.962374
O10	H11	0.979558
O12	H13	0.976015
O14	H15	0.973987
O14	H16	0.976799
O17	H19	0.963387
O17	H18	0.981317
O20	H22	0.961950
O20	H21	0.986030
O23	H24	0.961962
O23	H25	0.988416
O26	H28	0.962113
O26	H27	0.984098
O29	H31	0.979566
O29	H30	0.976957
O32	H34	0.986035
O32	H33	0.967756
O35	H36	0.962410
O35	H37	0.984745
O38	H39	0.987190
O38	H41	0.983665

Solvation input


CPCM Dielectric	-0.09541885Eh
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	-1068.05125606	Eh
Nuclear Repulsion	1292.42856925	Eh
Electronic Energy	-2360.47982531	Eh
One Electron Energy	-4049.43092538	Eh
Two Electron Energy	1688.95110007	Eh
Potential Energy	-2129.31841995	Eh
Kinetic Energy	1061.26716389	Eh
Virial Ratio	2.00639245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93072	0.14737	1.07808
y	-1.06007	-0.06926	-1.12933
z	-0.97263	-0.12777	-1.10040
μ [Debye]			4.85512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05125606	Eh
Dispersion correction	-0.01890544	Eh
Final Single Point Energy	-1067.93486622	Eh
CPCM Dielectric	-0.09541885	Eh
Nuclear Repulsion	1292.42856925	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF30_orca
O	0.255473	-1.192403	-1.163596
H	1.693231	-1.865064	1.369626
H	2.115736	-1.177283	-1.729521
O	-2.412342	-1.852152	-1.339670
H	-2.771091	-2.619352	-1.797029
O	0.896364	0.808778	2.650371
H	0.989512	0.794735	3.608143
H	-2.396717	-2.087730	-0.375040
H	1.797809	1.012903	2.292151
O	0.741373	-1.698953	1.504767
H	0.718310	-0.826116	1.948776
O	3.055300	-0.933093	-1.708962
H	3.026717	0.034837	-1.587117
O	3.323220	1.173866	1.578809
H	3.525148	0.231078	1.440663
H	3.124214	1.497979	0.679091
O	-3.640244	0.586581	-1.558277
H	-3.241030	-0.308368	-1.512027
H	-3.422294	0.981752	-0.707642
O	3.473161	-1.583396	0.894763
H	3.393342	-1.409469	-0.072554
H	4.200990	-2.204732	0.993080
O	-3.118513	0.121721	2.039413
H	-3.879342	0.246892	1.464100
H	-2.452987	0.780634	1.723260
O	-1.878120	2.008008	-3.089728
H	-2.564851	1.501606	-2.599835
H	-1.628004	1.432697	-3.819126
O	-1.250036	1.917042	1.310786
H	-0.507199	1.617002	1.869581
H	-0.913490	1.784342	0.400504
O	-2.199486	-2.306411	1.277338
H	-1.238982	-2.270445	1.388451
H	-2.519985	-1.432227	1.601911
O	2.654127	1.780795	-1.061318
H	2.977361	2.522602	-1.582100
H	1.673042	1.794796	-1.144686
O	-0.036038	1.493971	-1.137571
H	0.025823	0.509117	-1.164755
H	-0.640245	-1.526388	-1.368958
H	-0.623145	1.736340	-1.888662
H	0.383591	-1.374797	-0.206536

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	0.982673
O1	H40	0.977768
H2	O10	0.975648
H3	O12	0.970995
O4	H8	0.993102
O4	H5	0.962535
O6	H9	0.991258
O6	H7	0.962393
O10	H11	0.979551
O12	H13	0.975988
O14	H15	0.974017
O14	H16	0.976804
O17	H19	0.962934
O17	H18	0.981043
O20	H22	0.962008
O20	H21	0.986065
O23	H24	0.962036
O23	H25	0.988455
O26	H28	0.962061
O26	H27	0.983889
O29	H31	0.979533
O29	H30	0.976772
O32	H34	0.986035
O32	H33	0.967578
O35	H36	0.962274
O35	H37	0.984720
O38	H39	0.987169
O38	H41	0.983654

Solvation input


CPCM Dielectric	-0.09539737Eh
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	-1068.05123767	Eh
Nuclear Repulsion	1292.36533118	Eh
Electronic Energy	-2360.41656884	Eh
One Electron Energy	-4049.30500913	Eh
Two Electron Energy	1688.88844028	Eh
Potential Energy	-2129.32264212	Eh
Kinetic Energy	1061.27140445	Eh
Virial Ratio	2.00638841

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92974	0.14340	1.07313
y	-1.05823	-0.07069	-1.12892
z	-0.97428	-0.12804	-1.10232
μ [Debye]			4.85023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05123767	Eh
Dispersion correction	-0.01890226	Eh
Final Single Point Energy	-1067.93488113	Eh
CPCM Dielectric	-0.09539737	Eh
Nuclear Repulsion	1292.36533118	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF30_orca
O	0.255473	-1.192403	-1.163596
H	1.693231	-1.865064	1.369626
H	2.115736	-1.177283	-1.729521
O	-2.412342	-1.852152	-1.339670
H	-2.771091	-2.619352	-1.797029
O	0.896364	0.808778	2.650371
H	0.989512	0.794735	3.608143
H	-2.396717	-2.087730	-0.375040
H	1.797809	1.012903	2.292151
O	0.741373	-1.698953	1.504767
H	0.718310	-0.826116	1.948776
O	3.055300	-0.933093	-1.708962
H	3.026717	0.034837	-1.587117
O	3.323220	1.173866	1.578809
H	3.525148	0.231078	1.440663
H	3.124214	1.497979	0.679091
O	-3.640244	0.586581	-1.558277
H	-3.241030	-0.308368	-1.512027
H	-3.422294	0.981752	-0.707642
O	3.473161	-1.583396	0.894763
H	3.393342	-1.409469	-0.072554
H	4.200990	-2.204732	0.993080
O	-3.118513	0.121721	2.039413
H	-3.879342	0.246892	1.464100
H	-2.452987	0.780634	1.723260
O	-1.878120	2.008008	-3.089728
H	-2.564851	1.501606	-2.599835
H	-1.628004	1.432697	-3.819126
O	-1.250036	1.917042	1.310786
H	-0.507199	1.617002	1.869581
H	-0.913490	1.784342	0.400504
O	-2.199486	-2.306411	1.277338
H	-1.238982	-2.270445	1.388451
H	-2.519985	-1.432227	1.601911
O	2.654127	1.780795	-1.061318
H	2.977361	2.522602	-1.582100
H	1.673042	1.794796	-1.144686
O	-0.036038	1.493971	-1.137571
H	0.025823	0.509117	-1.164755
H	-0.640245	-1.526388	-1.368958
H	-0.623145	1.736340	-1.888662
H	0.383591	-1.374797	-0.206536

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	0.982673
O1	H40	0.977768
H2	O10	0.975648
H3	O12	0.970995
O4	H8	0.993102
O4	H5	0.962535
O6	H9	0.991258
O6	H7	0.962393
O10	H11	0.979551
O12	H13	0.975988
O14	H15	0.974017
O14	H16	0.976804
O17	H19	0.962934
O17	H18	0.981043
O20	H22	0.962008
O20	H21	0.986065
O23	H24	0.962036
O23	H25	0.988455
O26	H28	0.962061
O26	H27	0.983889
O29	H31	0.979533
O29	H30	0.976772
O32	H34	0.986035
O32	H33	0.967578
O35	H36	0.962274
O35	H37	0.984720
O38	H39	0.987169
O38	H41	0.983654

Solvation input


CPCM Dielectric	-0.09539681Eh
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	-1068.05122704	Eh
Nuclear Repulsion	1292.36533118	Eh
Electronic Energy	-2360.41655822	Eh
One Electron Energy	-4049.30433060	Eh
Two Electron Energy	1688.88777238	Eh
Potential Energy	-2129.32194888	Eh
Kinetic Energy	1061.27072184	Eh
Virial Ratio	2.00638904

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92974	0.14321	1.07294
y	-1.05823	-0.07074	-1.12897
z	-0.97428	-0.12802	-1.10230
μ [Debye]			4.85001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05122704	Eh
Dispersion correction	-0.01890226	Eh
Final Single Point Energy	-1067.9348705	Eh
CPCM Dielectric	-0.09539681	Eh
Nuclear Repulsion	1292.36533118	Eh

Report data

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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