/15H2O/14H2O/gas CONF16

Title:	/15H2O/14H2O/gas CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496865
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/gas CONF16_orca
O	0.061802	-0.601176	-1.012935
H	1.463929	-1.892854	1.284960
H	1.747518	-0.875150	-1.790120
O	-3.136021	-2.947852	-1.124471
H	-4.019164	-3.310166	-1.042530
O	1.018571	0.785079	2.762506
H	1.179885	0.854668	3.705149
H	-2.780496	-2.894652	-0.206866
H	1.895719	0.963399	2.309200
O	0.546069	-1.628767	1.470649
H	0.627119	-0.840453	2.041611
O	2.720160	-0.825880	-1.797841
H	2.906658	0.124753	-1.761727
O	3.290957	1.031836	1.530570
H	3.469672	0.103178	1.299680
H	3.206941	1.490745	0.675886
O	-2.601627	-0.362060	-1.585461
H	-2.913125	-1.295729	-1.615166
H	-2.827563	-0.052976	-0.685794
O	3.237761	-1.643367	0.634056
H	3.100379	-1.399231	-0.324044
H	3.928344	-2.307598	0.654910
O	-2.917417	0.336106	1.076675
H	-3.733930	0.682486	1.440379
H	-2.209282	1.020276	1.276572
O	-1.844785	1.996213	-2.866342
H	-2.177971	1.116462	-2.611539
H	-2.588708	2.589298	-2.756772
O	-1.086507	2.118621	1.505994
H	-0.373244	1.741027	2.052229
H	-0.667370	2.283532	0.639233
O	-2.251726	-2.445405	1.375198
H	-1.290151	-2.437705	1.480914
H	-2.510155	-1.512296	1.442181
O	2.820666	2.010737	-1.075013
H	3.252691	2.760799	-1.486816
H	1.847083	2.179254	-1.112898
O	0.169959	2.053393	-0.985808
H	0.153481	1.063305	-0.938811
H	-0.872598	-0.681875	-1.302798
H	-0.459356	2.241514	-1.713412
H	0.131315	-1.000576	-0.118479

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	0.982041
O1	H40	0.981650
H2	O10	0.972980
H3	O12	0.973920
O4	H5	0.958085
O4	H8	0.985509
O6	H9	1.003331
O6	H7	0.958875
O10	H11	0.976732
O12	H13	0.969427
O14	H16	0.973725
O14	H15	0.973476
O17	H19	0.977743
O17	H18	0.984709
O20	H22	0.958406
O20	H21	0.998214
O23	H25	1.004740
O23	H24	0.958620
O26	H28	0.957693
O26	H27	0.974628
O29	H30	0.974522
O29	H31	0.976804
O32	H33	0.967399
O32	H34	0.970549
O35	H36	0.958551
O35	H37	0.988786
O38	H39	0.991340
O38	H41	0.980222

Total SCF energy

	Value	Units
Total Energy	-1067.99675128	Eh
Nuclear Repulsion	1302.06324543	Eh
Electronic Energy	-2370.05999671	Eh
One Electron Energy	-4070.35663763	Eh
Two Electron Energy	1700.29664092	Eh
Potential Energy	-2129.41398241	Eh
Kinetic Energy	1061.41723113	Eh
Virial Ratio	2.00619881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47287	0.29557	-0.17730
y	0.79780	-0.02375	0.77406
z	0.84866	-0.13918	0.70948
μ [Debye]			2.70671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.99675128	Eh
Dispersion correction	-0.01908594	Eh
Final Single Point Energy	-1067.87659316	Eh
Nuclear Repulsion	1302.06324543	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF16_orca
O	0.061300	-0.601166	-1.013760
H	1.464470	-1.891753	1.281982
H	1.749357	-0.874481	-1.789346
O	-3.136138	-2.949150	-1.123912
H	-4.019685	-3.309539	-1.042152
O	1.019036	0.784980	2.762984
H	1.179833	0.854406	3.705932
H	-2.781700	-2.895853	-0.205981
H	1.896353	0.962982	2.310465
O	0.546211	-1.629530	1.470597
H	0.627248	-0.840111	2.040048
O	2.722080	-0.824400	-1.798037
H	2.908735	0.125897	-1.759889
O	3.291351	1.033717	1.531008
H	3.469766	0.105171	1.301252
H	3.205123	1.491264	0.675580
O	-2.602585	-0.362432	-1.585653
H	-2.913510	-1.296708	-1.614874
H	-2.826306	-0.053736	-0.685505
O	3.243269	-1.639721	0.634731
H	3.088869	-1.411426	-0.325411
H	3.930589	-2.307791	0.653732
O	-2.917818	0.336627	1.077180
H	-3.734129	0.683321	1.441129
H	-2.209724	1.020831	1.275911
O	-1.844611	1.995469	-2.868768
H	-2.178467	1.117128	-2.609583
H	-2.587038	2.591222	-2.758534
O	-1.086310	2.118312	1.505870
H	-0.372106	1.741788	2.051296
H	-0.668393	2.284550	0.639245
O	-2.251958	-2.445317	1.375656
H	-1.290493	-2.439199	1.481475
H	-2.509072	-1.511741	1.442228
O	2.819316	2.009965	-1.076934
H	3.250748	2.760523	-1.487650
H	1.846030	2.182570	-1.105223
O	0.168742	2.053291	-0.985522
H	0.157615	1.063102	-0.940282
H	-0.872949	-0.681383	-1.303456
H	-0.458907	2.241457	-1.714871
H	0.131369	-1.002221	-0.120024

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	0.982099
O1	H40	0.981417
H2	O10	0.973415
H3	O12	0.974050
O4	H5	0.957716
O4	H8	0.985426
O6	H9	1.003067
O6	H7	0.959076
O10	H11	0.976741
O12	H13	0.969206
O14	H16	0.973931
O14	H15	0.973045
O17	H19	0.977553
O17	H18	0.985089
O20	H22	0.958690
O20	H21	0.998915
O23	H25	1.004503
O23	H24	0.958655
O26	H28	0.958265
O26	H27	0.974741
O29	H30	0.974344
O29	H31	0.976385
O32	H33	0.967290
O32	H34	0.970620
O35	H36	0.958206
O35	H37	0.988877
O38	H39	0.991284
O38	H41	0.980459

Total SCF energy

	Value	Units
Total Energy	-1067.99668759	Eh
Nuclear Repulsion	1301.87180881	Eh
Electronic Energy	-2369.86849640	Eh
One Electron Energy	-4069.96291547	Eh
Two Electron Energy	1700.09441907	Eh
Potential Energy	-2129.41104024	Eh
Kinetic Energy	1061.41435265	Eh
Virial Ratio	2.00620148

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48289	0.29710	-0.18579
y	0.78989	-0.02116	0.76873
z	0.85451	-0.14067	0.71384
μ [Debye]			2.70798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.99668759	Eh
Dispersion correction	-0.01908194	Eh
Final Single Point Energy	-1067.87656802	Eh
Nuclear Repulsion	1301.87180881	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF16_orca
O	0.061282	-0.601239	-1.013829
H	1.464140	-1.892602	1.283062
H	1.748683	-0.874612	-1.789646
O	-3.136215	-2.949255	-1.123876
H	-4.019881	-3.309299	-1.041975
O	1.018930	0.784853	2.763055
H	1.179754	0.854206	3.706013
H	-2.781736	-2.895946	-0.205970
H	1.896226	0.962813	2.310543
O	0.545899	-1.629515	1.470398
H	0.626988	-0.840305	2.040138
O	2.721369	-0.824723	-1.798284
H	2.908290	0.125570	-1.760672
O	3.291342	1.032827	1.531228
H	3.469646	0.104420	1.300761
H	3.205686	1.491052	0.676106
O	-2.602604	-0.362462	-1.585573
H	-2.913529	-1.296766	-1.614862
H	-2.826530	-0.053777	-0.685495
O	3.241177	-1.641789	0.634165
H	3.096474	-1.404908	-0.325108
H	3.930405	-2.307870	0.654272
O	-2.917796	0.336765	1.077264
H	-3.734091	0.683460	1.441253
H	-2.209679	1.020893	1.276036
O	-1.844395	1.995355	-2.868782
H	-2.178549	1.117095	-2.609677
H	-2.586739	2.591346	-2.759123
O	-1.086303	2.118501	1.505917
H	-0.372215	1.741863	2.051385
H	-0.668437	2.284430	0.639241
O	-2.252235	-2.445290	1.375781
H	-1.290804	-2.439389	1.481745
H	-2.509203	-1.511669	1.442359
O	2.819330	2.010297	-1.075980
H	3.250847	2.760272	-1.487635
H	1.845916	2.181142	-1.108011
O	0.168853	2.053238	-0.985487
H	0.156321	1.063129	-0.939582
H	-0.872864	-0.681270	-1.303863
H	-0.459084	2.242024	-1.714432
H	0.130854	-1.001952	-0.119945

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	0.982059
O1	H40	0.981404
H2	O10	0.973384
H3	O12	0.974003
O4	H5	0.957708
O4	H8	0.985418
O6	H9	1.003038
O6	H7	0.959085
O10	H11	0.976745
O12	H13	0.969232
O14	H16	0.973931
O14	H15	0.973061
O17	H19	0.977532
O17	H18	0.985117
O20	H22	0.958699
O20	H21	0.998627
O23	H25	1.004476
O23	H24	0.958657
O26	H28	0.958282
O26	H27	0.974749
O29	H30	0.974327
O29	H31	0.976356
O32	H33	0.967271
O32	H34	0.970625
O35	H36	0.958191
O35	H37	0.988812
O38	H39	0.991252
O38	H41	0.980462

Total SCF energy

	Value	Units
Total Energy	-1067.99670196	Eh
Nuclear Repulsion	1301.87642855	Eh
Electronic Energy	-2369.87313051	Eh
One Electron Energy	-4069.97665815	Eh
Two Electron Energy	1700.10352764	Eh
Potential Energy	-2129.41215264	Eh
Kinetic Energy	1061.41545068	Eh
Virial Ratio	2.00620045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47476	0.29492	-0.17984
y	0.79759	-0.02328	0.77431
z	0.85311	-0.14025	0.71285
μ [Debye]			2.71396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.99670196	Eh
Dispersion correction	-0.01908103	Eh
Final Single Point Energy	-1067.87659302	Eh
Nuclear Repulsion	1301.87642855	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF16_orca
O	0.061921	-0.601553	-1.014141
H	1.464738	-1.893388	1.284159
H	1.748636	-0.874645	-1.791227
O	-3.136605	-2.948934	-1.123941
H	-4.020673	-3.308304	-1.041206
O	1.018555	0.784405	2.763167
H	1.179405	0.853395	3.706063
H	-2.781273	-2.895643	-0.206346
H	1.895699	0.963001	2.310630
O	0.546480	-1.629870	1.469785
H	0.627093	-0.841436	2.040626
O	2.721237	-0.824450	-1.798227
H	2.907702	0.126000	-1.760739
O	3.291547	1.032512	1.531885
H	3.471154	0.104370	1.300799
H	3.206969	1.491332	0.677109
O	-2.602301	-0.362305	-1.585328
H	-2.913158	-1.296516	-1.614970
H	-2.827857	-0.053558	-0.685661
O	3.241023	-1.642149	0.633881
H	3.099870	-1.401858	-0.324940
H	3.930575	-2.307753	0.654063
O	-2.917566	0.337035	1.077394
H	-3.733878	0.683539	1.441488
H	-2.209375	1.020876	1.276886
O	-1.844054	1.995342	-2.868262
H	-2.178780	1.116733	-2.611189
H	-2.586761	2.590886	-2.761061
O	-1.086290	2.119360	1.506157
H	-0.373164	1.741773	2.052274
H	-0.667753	2.284001	0.639424
O	-2.252999	-2.445309	1.376233
H	-1.291556	-2.439235	1.482154
H	-2.510199	-1.511788	1.442847
O	2.819485	2.011156	-1.074053
H	3.251123	2.760300	-1.487406
H	1.845771	2.178621	-1.113096
O	0.169135	2.052926	-0.985860
H	0.151854	1.063047	-0.937541
H	-0.872158	-0.681710	-1.304593
H	-0.458960	2.242591	-1.714196
H	0.130924	-1.001876	-0.120136

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	0.981970
O1	H40	0.981474
H2	O10	0.973189
H3	O12	0.973921
O4	H5	0.957898
O4	H8	0.985435
O6	H9	1.003029
O6	H7	0.959002
O10	H11	0.976722
O12	H13	0.969293
O14	H16	0.973813
O14	H15	0.973194
O17	H19	0.977548
O17	H18	0.985018
O20	H22	0.958602
O20	H21	0.998500
O23	H25	1.004475
O23	H24	0.958642
O26	H28	0.958008
O26	H27	0.974721
O29	H30	0.974353
O29	H31	0.976476
O32	H33	0.967279
O32	H34	0.970593
O35	H36	0.958326
O35	H37	0.988781
O38	H39	0.991208
O38	H41	0.980280

Total SCF energy

	Value	Units
Total Energy	-1067.99667753	Eh
Nuclear Repulsion	1301.83549852	Eh
Electronic Energy	-2369.83217604	Eh
One Electron Energy	-4069.90227912	Eh
Two Electron Energy	1700.07010308	Eh
Potential Energy	-2129.41317877	Eh
Kinetic Energy	1061.41650124	Eh
Virial Ratio	2.00619943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47708	0.29406	-0.18302
y	0.79609	-0.02331	0.77278
z	0.84637	-0.13916	0.70722
μ [Debye]			2.70298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.99667753	Eh
Dispersion correction	-0.0190778	Eh
Final Single Point Energy	-1067.87659391	Eh
Nuclear Repulsion	1301.83549852	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF16_orca
O	0.061921	-0.601553	-1.014141
H	1.464738	-1.893388	1.284159
H	1.748636	-0.874645	-1.791227
O	-3.136605	-2.948934	-1.123941
H	-4.020673	-3.308304	-1.041206
O	1.018555	0.784405	2.763167
H	1.179405	0.853395	3.706063
H	-2.781273	-2.895643	-0.206346
H	1.895699	0.963001	2.310630
O	0.546480	-1.629870	1.469785
H	0.627093	-0.841436	2.040626
O	2.721237	-0.824450	-1.798227
H	2.907702	0.126000	-1.760739
O	3.291547	1.032512	1.531885
H	3.471154	0.104370	1.300799
H	3.206969	1.491332	0.677109
O	-2.602301	-0.362305	-1.585328
H	-2.913158	-1.296516	-1.614970
H	-2.827857	-0.053558	-0.685661
O	3.241023	-1.642149	0.633881
H	3.099870	-1.401858	-0.324940
H	3.930575	-2.307753	0.654063
O	-2.917566	0.337035	1.077394
H	-3.733878	0.683539	1.441488
H	-2.209375	1.020876	1.276886
O	-1.844054	1.995342	-2.868262
H	-2.178780	1.116733	-2.611189
H	-2.586761	2.590886	-2.761061
O	-1.086290	2.119360	1.506157
H	-0.373164	1.741773	2.052274
H	-0.667753	2.284001	0.639424
O	-2.252999	-2.445309	1.376233
H	-1.291556	-2.439235	1.482154
H	-2.510199	-1.511788	1.442847
O	2.819485	2.011156	-1.074053
H	3.251123	2.760300	-1.487406
H	1.845771	2.178621	-1.113096
O	0.169135	2.052926	-0.985860
H	0.151854	1.063047	-0.937541
H	-0.872158	-0.681710	-1.304593
H	-0.458960	2.242591	-1.714196
H	0.130924	-1.001876	-0.120136

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	0.981970
O1	H40	0.981474
H2	O10	0.973189
H3	O12	0.973921
O4	H5	0.957898
O4	H8	0.985435
O6	H9	1.003029
O6	H7	0.959002
O10	H11	0.976722
O12	H13	0.969293
O14	H16	0.973813
O14	H15	0.973194
O17	H19	0.977548
O17	H18	0.985018
O20	H22	0.958602
O20	H21	0.998500
O23	H25	1.004475
O23	H24	0.958642
O26	H28	0.958008
O26	H27	0.974721
O29	H30	0.974353
O29	H31	0.976476
O32	H33	0.967279
O32	H34	0.970593
O35	H36	0.958326
O35	H37	0.988781
O38	H39	0.991208
O38	H41	0.980280

Total SCF energy

	Value	Units
Total Energy	-1067.99667971	Eh
Nuclear Repulsion	1301.83549852	Eh
Electronic Energy	-2369.83217823	Eh
One Electron Energy	-4069.90214304	Eh
Two Electron Energy	1700.06996481	Eh
Potential Energy	-2129.41330884	Eh
Kinetic Energy	1061.41662913	Eh
Virial Ratio	2.00619931

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47708	0.29404	-0.18304
y	0.79609	-0.02330	0.77279
z	0.84637	-0.13909	0.70728
μ [Debye]			2.70310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.99667971	Eh
Dispersion correction	-0.0190778	Eh
Final Single Point Energy	-1067.87659609	Eh
Nuclear Repulsion	1301.83549852	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results