/15H2O/14H2O/water CONF116

Title:	/15H2O/14H2O/water CONF116_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496889
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 CONF116_orca
O	1.206505	1.936336	2.534530
H	-3.756498	0.476103	0.082531
H	0.437211	-2.414321	-1.770992
O	-1.707537	-0.430852	-2.945228
H	-1.921621	-0.039254	-3.797929
O	0.026056	0.980085	-1.475562
H	0.604622	0.226470	-1.213487
H	-1.067919	0.183850	-2.514156
H	0.634900	1.727357	-1.682088
O	-3.743920	1.167558	0.778993
H	-4.011409	0.706378	1.579663
O	-0.295145	-2.841737	-2.244493
H	-0.778599	-2.095676	-2.637224
O	1.391796	-1.210469	-0.620520
H	0.819102	-1.327363	0.164024
H	2.274936	-0.987802	-0.249199
O	-0.391038	-1.386158	1.565549
H	-1.000647	-1.970877	1.059809
H	-0.699468	-0.468281	1.405143
O	1.967629	-0.780342	2.954768
H	2.053722	-1.227467	3.803077
H	1.166830	-1.149478	2.539427
O	3.678585	-0.458086	0.688488
H	3.545152	0.504128	0.595753
H	3.261979	-0.664501	1.542519
O	-3.624515	-0.826088	-1.088105
H	-2.988113	-0.633017	-1.816715
H	-4.444794	-1.081193	-1.523710
O	-1.027199	1.236694	1.037139
H	-2.008872	1.291698	0.980508
H	-0.701732	1.228809	0.111031
O	-2.021019	-2.910904	-0.015808
H	-2.662660	-2.238773	-0.307302
H	-1.418108	-2.997392	-0.781671
O	2.987982	2.265450	0.553903
H	3.667630	2.865572	0.877371
H	2.319582	2.203760	1.283487
O	1.790456	3.019432	-1.778887
H	1.280220	3.812298	-1.583931
H	1.480299	1.045117	2.814306
H	2.256648	2.809023	-0.940053
H	0.359839	1.792828	2.070606

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	0.976045
O1	H40	0.973401
H2	O10	0.981493
H3	O12	0.971202
O4	H8	0.986303
O4	H5	0.962434
O6	H9	0.985779
O6	H7	0.985575
O10	H11	0.961930
O12	H13	0.971891
O14	H15	0.978341
O14	H16	0.983563
O17	H19	0.981508
O17	H18	0.984526
O20	H21	0.962788
O20	H22	0.974704
O23	H24	0.975838
O23	H25	0.972387
O26	H27	0.986487
O26	H28	0.963166
O29	H31	0.981665
O29	H30	0.984842
O32	H34	0.978534
O32	H33	0.973875
O35	H37	0.991391
O35	H36	0.962652
O38	H41	0.982471
O38	H39	0.962801

Solvation input


CPCM Dielectric	-0.09393058Eh
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	-1068.05628308	Eh
Nuclear Repulsion	1293.57746233	Eh
Electronic Energy	-2361.63374540	Eh
One Electron Energy	-4052.23550873	Eh
Two Electron Energy	1690.60176333	Eh
Potential Energy	-2129.30173518	Eh
Kinetic Energy	1061.24545210	Eh
Virial Ratio	2.00641777

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47747	-0.14335	-1.62083
y	1.71146	0.40765	2.11911
z	0.16752	-0.15224	0.01529
μ [Debye]			6.78139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05628308	Eh
Dispersion correction	-0.01903165	Eh
Final Single Point Energy	-1067.93591305	Eh
CPCM Dielectric	-0.09393058	Eh
Nuclear Repulsion	1293.57746233	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF116_orca
O	1.207510	1.936281	2.530690
H	-3.755804	0.477276	0.085255
H	0.437487	-2.409446	-1.773169
O	-1.708789	-0.430461	-2.944708
H	-1.922272	-0.039743	-3.797876
O	0.026158	0.978812	-1.475888
H	0.605952	0.226962	-1.211769
H	-1.069399	0.184142	-2.513086
H	0.633219	1.727813	-1.679741
O	-3.740266	1.171799	0.777894
H	-4.015678	0.715192	1.578973
O	-0.293854	-2.839432	-2.245514
H	-0.777399	-2.094496	-2.639772
O	1.392024	-1.210054	-0.620912
H	0.819255	-1.328071	0.163328
H	2.274942	-0.988119	-0.248449
O	-0.389559	-1.387006	1.563422
H	-1.003064	-1.970937	1.060963
H	-0.700287	-0.468986	1.407289
O	1.963946	-0.781525	2.953336
H	2.048139	-1.225298	3.802853
H	1.165450	-1.153887	2.537193
O	3.676702	-0.457815	0.689196
H	3.545370	0.505265	0.600152
H	3.262124	-0.663729	1.544060
O	-3.621711	-0.825201	-1.084451
H	-2.987949	-0.631209	-1.814348
H	-4.442278	-1.083076	-1.516922
O	-1.026341	1.234998	1.035831
H	-2.007035	1.289220	0.978468
H	-0.699924	1.226194	0.109902
O	-2.017222	-2.913204	-0.015544
H	-2.662185	-2.245414	-0.310593
H	-1.414002	-2.996841	-0.780624
O	2.988406	2.264928	0.551784
H	3.667219	2.865385	0.876540
H	2.319523	2.202355	1.281093
O	1.788380	3.017705	-1.778609
H	1.280415	3.811492	-1.584211
H	1.478745	1.045095	2.814033
H	2.255199	2.810794	-0.939792
H	0.359721	1.791128	2.069311

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	0.976056
O1	H40	0.973686
H2	O10	0.980996
H3	O12	0.971008
O4	H8	0.986334
O4	H5	0.962357
O6	H9	0.985435
O6	H7	0.985494
O10	H11	0.962325
O12	H13	0.971692
O14	H15	0.978276
O14	H16	0.983630
O17	H19	0.981677
O17	H18	0.984799
O20	H21	0.962134
O20	H22	0.974384
O23	H24	0.976064
O23	H25	0.972146
O26	H27	0.985919
O26	H28	0.962736
O29	H31	0.981820
O29	H30	0.983865
O32	H34	0.977863
O32	H33	0.974153
O35	H37	0.991570
O35	H36	0.962706
O38	H41	0.982011
O38	H39	0.962246

Solvation input


CPCM Dielectric	-0.09375861Eh
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	-1068.05646494	Eh
Nuclear Repulsion	1294.04866460	Eh
Electronic Energy	-2362.10512954	Eh
One Electron Energy	-4053.20362441	Eh
Two Electron Energy	1691.09849487	Eh
Potential Energy	-2129.31750607	Eh
Kinetic Energy	1061.26104113	Eh
Virial Ratio	2.00640316

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49433	-0.14517	-1.63949
y	1.71417	0.40818	2.12236
z	0.18812	-0.15161	0.03652
μ [Debye]			6.81736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05646494	Eh
Dispersion correction	-0.01904171	Eh
Final Single Point Energy	-1067.93600453	Eh
CPCM Dielectric	-0.09375861	Eh
Nuclear Repulsion	1294.0486646	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF116_orca
O	1.207917	1.936408	2.525381
H	-3.751558	0.486544	0.086437
H	0.439433	-2.401203	-1.775536
O	-1.711423	-0.428503	-2.942779
H	-1.924768	-0.039039	-3.796439
O	0.026745	0.976867	-1.474678
H	0.605808	0.223414	-1.213286
H	-1.070420	0.184725	-2.511520
H	0.634401	1.725312	-1.677589
O	-3.737579	1.182553	0.777106
H	-4.017441	0.726189	1.577143
O	-0.289123	-2.834102	-2.249447
H	-0.775036	-2.089660	-2.641284
O	1.392657	-1.209938	-0.618961
H	0.819496	-1.327265	0.165275
H	2.274995	-0.985945	-0.245600
O	-0.389982	-1.390487	1.562894
H	-0.998194	-1.978485	1.057793
H	-0.702365	-0.473934	1.400171
O	1.956228	-0.784082	2.952164
H	2.037825	-1.224727	3.802849
H	1.156788	-1.155244	2.537259
O	3.675696	-0.456891	0.692408
H	3.541012	0.506060	0.602176
H	3.258977	-0.660730	1.546452
O	-3.617253	-0.825175	-1.075201
H	-2.986398	-0.631130	-1.806798
H	-4.438807	-1.084832	-1.503635
O	-1.025217	1.230639	1.033874
H	-2.004907	1.287685	0.976141
H	-0.697696	1.221792	0.108021
O	-2.011263	-2.920155	-0.016597
H	-2.653922	-2.248442	-0.308488
H	-1.409999	-2.998803	-0.783059
O	2.987934	2.263636	0.549284
H	3.666652	2.864095	0.874487
H	2.319022	2.201442	1.279182
O	1.784070	3.016222	-1.778744
H	1.277901	3.809663	-1.580551
H	1.476714	1.043797	2.807740
H	2.253109	2.810562	-0.941215
H	0.360822	1.789987	2.062825

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	0.976200
O1	H40	0.974029
H2	O10	0.980636
H3	O12	0.970972
O4	H8	0.986366
O4	H5	0.962254
O6	H9	0.985185
O6	H7	0.985561
O10	H11	0.962627
O12	H13	0.971515
O14	H15	0.978420
O14	H16	0.983916
O17	H19	0.981902
O17	H18	0.985287
O20	H21	0.961505
O20	H22	0.974172
O23	H24	0.976502
O23	H25	0.971903
O26	H27	0.985325
O26	H28	0.962252
O29	H31	0.982116
O29	H30	0.983046
O32	H34	0.977327
O32	H33	0.974376
O35	H37	0.991999
O35	H36	0.962791
O38	H41	0.981707
O38	H39	0.961788

Solvation input


CPCM Dielectric	-0.09392794Eh
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	-1068.05654116	Eh
Nuclear Repulsion	1294.66084033	Eh
Electronic Energy	-2362.71738149	Eh
One Electron Energy	-4054.38745265	Eh
Two Electron Energy	1691.67007116	Eh
Potential Energy	-2129.32372146	Eh
Kinetic Energy	1061.26718031	Eh
Virial Ratio	2.00639741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.50439	-0.15056	-1.65495
y	1.72119	0.41052	2.13171
z	0.18773	-0.15204	0.03569
μ [Debye]			6.86019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05654116	Eh
Dispersion correction	-0.0190659	Eh
Final Single Point Energy	-1067.93593056	Eh
CPCM Dielectric	-0.09392794	Eh
Nuclear Repulsion	1294.66084033	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF116_orca
O	1.207866	1.936063	2.520896
H	-3.750587	0.491832	0.087958
H	0.442429	-2.396015	-1.778061
O	-1.713301	-0.427197	-2.941492
H	-1.927447	-0.037869	-3.794985
O	0.027064	0.975208	-1.474828
H	0.607160	0.222860	-1.212082
H	-1.071528	0.185494	-2.510700
H	0.633538	1.725088	-1.677166
O	-3.736117	1.191130	0.775439
H	-4.018419	0.738409	1.576653
O	-0.285513	-2.829754	-2.252502
H	-0.772761	-2.085380	-2.643034
O	1.393716	-1.209418	-0.619079
H	0.819850	-1.328963	0.164465
H	2.275704	-0.986100	-0.244154
O	-0.388651	-1.394046	1.560285
H	-0.999071	-1.980817	1.056233
H	-0.701915	-0.476917	1.401802
O	1.950029	-0.784649	2.952766
H	2.028776	-1.224687	3.804194
H	1.152579	-1.157267	2.534537
O	3.673879	-0.455963	0.694564
H	3.539746	0.507301	0.604734
H	3.256256	-0.659624	1.548331
O	-3.613771	-0.826589	-1.067506
H	-2.984906	-0.631031	-1.800366
H	-4.436340	-1.086348	-1.494014
O	-1.023622	1.226369	1.031865
H	-2.003367	1.287862	0.975637
H	-0.696904	1.217920	0.105518
O	-2.006244	-2.924775	-0.017378
H	-2.649730	-2.253751	-0.309061
H	-1.404952	-3.001518	-0.784214
O	2.988049	2.262457	0.547850
H	3.666186	2.863250	0.873665
H	2.317963	2.200789	1.277127
O	1.781689	3.015308	-1.779167
H	1.275592	3.808620	-1.579097
H	1.475361	1.043255	2.804113
H	2.251733	2.809242	-0.942127
H	0.360822	1.788994	2.058078

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	0.976378
O1	H40	0.974100
H2	O10	0.980743
H3	O12	0.971145
O4	H8	0.986329
O4	H5	0.962229
O6	H9	0.985430
O6	H7	0.985685
O10	H11	0.962598
O12	H13	0.971606
O14	H15	0.978547
O14	H16	0.984044
O17	H19	0.982027
O17	H18	0.985384
O20	H21	0.961647
O20	H22	0.974518
O23	H24	0.976698
O23	H25	0.972011
O26	H27	0.985291
O26	H28	0.962291
O29	H31	0.982311
O29	H30	0.983282
O32	H34	0.977486
O32	H33	0.974385
O35	H37	0.992302
O35	H36	0.962797
O38	H41	0.981856
O38	H39	0.962032

Solvation input


CPCM Dielectric	-0.09386336Eh
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	-1068.05669053	Eh
Nuclear Repulsion	1295.09639985	Eh
Electronic Energy	-2363.15309038	Eh
One Electron Energy	-4055.26357240	Eh
Two Electron Energy	1692.11048201	Eh
Potential Energy	-2129.32148529	Eh
Kinetic Energy	1061.26479476	Eh
Virial Ratio	2.00639981

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51854	-0.15536	-1.67390
y	1.72826	0.41186	2.14013
z	0.20023	-0.15207	0.04817
μ [Debye]			6.90715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05669053	Eh
Dispersion correction	-0.01907937	Eh
Final Single Point Energy	-1067.93594392	Eh
CPCM Dielectric	-0.09386336	Eh
Nuclear Repulsion	1295.09639985	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF116_orca
O	1.207866	1.936063	2.520896
H	-3.750587	0.491832	0.087958
H	0.442429	-2.396015	-1.778061
O	-1.713301	-0.427197	-2.941492
H	-1.927447	-0.037869	-3.794985
O	0.027064	0.975208	-1.474828
H	0.607160	0.222860	-1.212082
H	-1.071528	0.185494	-2.510700
H	0.633538	1.725088	-1.677166
O	-3.736117	1.191130	0.775439
H	-4.018419	0.738409	1.576653
O	-0.285513	-2.829754	-2.252502
H	-0.772761	-2.085380	-2.643034
O	1.393716	-1.209418	-0.619079
H	0.819850	-1.328963	0.164465
H	2.275704	-0.986100	-0.244154
O	-0.388651	-1.394046	1.560285
H	-0.999071	-1.980817	1.056233
H	-0.701915	-0.476917	1.401802
O	1.950029	-0.784649	2.952766
H	2.028776	-1.224687	3.804194
H	1.152579	-1.157267	2.534537
O	3.673879	-0.455963	0.694564
H	3.539746	0.507301	0.604734
H	3.256256	-0.659624	1.548331
O	-3.613771	-0.826589	-1.067506
H	-2.984906	-0.631031	-1.800366
H	-4.436340	-1.086348	-1.494014
O	-1.023622	1.226369	1.031865
H	-2.003367	1.287862	0.975637
H	-0.696904	1.217920	0.105518
O	-2.006244	-2.924775	-0.017378
H	-2.649730	-2.253751	-0.309061
H	-1.404952	-3.001518	-0.784214
O	2.988049	2.262457	0.547850
H	3.666186	2.863250	0.873665
H	2.317963	2.200789	1.277127
O	1.781689	3.015308	-1.779167
H	1.275592	3.808620	-1.579097
H	1.475361	1.043255	2.804113
H	2.251733	2.809242	-0.942127
H	0.360822	1.788994	2.058078

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	0.976378
O1	H40	0.974100
H2	O10	0.980743
H3	O12	0.971145
O4	H8	0.986329
O4	H5	0.962229
O6	H9	0.985430
O6	H7	0.985685
O10	H11	0.962598
O12	H13	0.971606
O14	H15	0.978547
O14	H16	0.984044
O17	H19	0.982027
O17	H18	0.985384
O20	H21	0.961647
O20	H22	0.974518
O23	H24	0.976698
O23	H25	0.972011
O26	H27	0.985291
O26	H28	0.962291
O29	H31	0.982311
O29	H30	0.983282
O32	H34	0.977486
O32	H33	0.974385
O35	H37	0.992302
O35	H36	0.962797
O38	H41	0.981856
O38	H39	0.962032

Solvation input


CPCM Dielectric	-0.09386342Eh
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	-1068.05670189	Eh
Nuclear Repulsion	1295.09639985	Eh
Electronic Energy	-2363.15310174	Eh
One Electron Energy	-4055.26440242	Eh
Two Electron Energy	1692.11130068	Eh
Potential Energy	-2129.32244854	Eh
Kinetic Energy	1061.26574665	Eh
Virial Ratio	2.00639892

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51854	-0.15552	-1.67406
y	1.72826	0.41182	2.14008
z	0.20023	-0.15213	0.04810
μ [Debye]			6.90730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05670189	Eh
Dispersion correction	-0.01907937	Eh
Final Single Point Energy	-1067.93595527	Eh
CPCM Dielectric	-0.09386342	Eh
Nuclear Repulsion	1295.09639985	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