/15H2O/14H2OH3O/gas CONF58

Title:	/15H2O/14H2OH3O/gas CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497101
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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]

46
/15H2O/14H2OH3O/gas CONF58_orca
O	-3.541645	-3.935073	-2.194879
H	-0.911444	1.983752	2.000702
H	-4.573669	-0.012871	-0.429563
O	3.517712	0.400578	-0.525968
H	3.093181	1.265393	-0.837281
O	1.748314	-2.854739	1.186369
H	0.801122	-2.812578	1.415873
H	4.432759	0.414616	-0.819829
H	2.030192	-3.762845	1.315056
O	-1.179022	2.900302	1.830834
H	-0.337335	3.363404	1.724940
O	-3.636560	-0.037564	-0.230205
H	-3.313281	0.884817	-0.275507
O	-0.003558	0.348299	1.426350
H	0.925285	0.352211	1.729806
H	-1.419317	-2.339122	0.682496
O	-0.046995	-1.096808	-2.130136
H	-0.828349	-1.557054	-1.704241
H	-0.148403	-0.125160	-1.890475
O	2.060878	-1.769426	-1.190423
H	1.974238	-2.234948	-0.315732
H	2.644673	-0.987666	-1.036863
O	-0.916421	-2.296744	1.532950
H	-1.521306	-2.544941	2.235979
H	0.952313	-1.447821	-1.693955
O	2.654804	0.729835	2.025924
H	3.096930	0.224455	2.712952
H	3.110960	0.528177	1.179327
O	1.797637	3.427649	1.563778
H	2.241968	4.158288	1.999755
H	2.164238	2.614885	1.947227
O	-0.198250	1.262615	-1.103485
H	-0.106563	0.950759	-0.169685
H	-1.030075	1.776740	-1.108696
O	2.280951	2.561629	-1.132350
H	2.194918	3.077444	-0.314227
H	1.376071	2.259365	-1.325186
O	-2.540589	2.484056	-0.369687
H	-2.108201	2.754203	0.488337
H	-3.007152	3.250645	-0.710622
O	-2.101617	-2.080814	-0.837736
H	-2.610226	-2.785119	-1.294699
H	-3.416926	-4.040941	-3.140345
H	-2.722373	-1.318246	-0.682790
H	-3.844820	-4.783958	-1.866627
H	-0.359302	-0.548021	1.568330

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.959515
O1	H45	0.959307
H2	O10	0.969803
H3	O12	0.958398
O4	H5	1.012446
O4	H8	0.961178
O6	H9	0.959517
O6	H7	0.975511
O10	H11	0.966496
O12	H13	0.978442
O14	H15	0.977164
O14	H46	0.974732
H16	O23	0.988925
O17	H25	1.145461
O17	H19	1.005893
O17	H18	1.001862
O20	H21	0.994636
O20	H22	0.987697
O20	H25	1.259321
O23	H24	0.960072
O26	H28	0.982584
O26	H27	0.960673
O29	H30	0.959864
O29	H31	0.970574
O32	H33	0.988758
O32	H34	0.977898
O35	H36	0.970975
O35	H37	0.973323
O38	H40	0.959988
O38	H39	0.998070
O41	H44	0.995418
O41	H42	0.981603

Total SCF energy

	Value	Units
Total Energy	-1144.67674288	Eh
Nuclear Repulsion	1467.71107185	Eh
Electronic Energy	-2612.38781472	Eh
One Electron Energy	-4488.76681738	Eh
Two Electron Energy	1876.37900266	Eh
Potential Energy	-2282.26045049	Eh
Kinetic Energy	1137.58370761	Eh
Virial Ratio	2.00623518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83276	0.04928	-0.78348
y	-1.27097	-0.65078	-1.92176
z	1.40287	-0.78756	0.61531
μ [Debye]			5.50203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67674288	Eh
Dispersion correction	-0.02052458	Eh
Final Single Point Energy	-1144.55382539	Eh
Nuclear Repulsion	1467.71107185	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF58_orca
O	-3.540407	-3.933896	-2.193310
H	-0.909490	1.981897	2.001120
H	-4.573026	-0.013025	-0.430503
O	3.518203	0.402630	-0.524242
H	3.090384	1.264786	-0.839323
O	1.746127	-2.854695	1.185060
H	0.798600	-2.811631	1.412861
H	4.433303	0.418134	-0.817673
H	2.025643	-3.763679	1.311248
O	-1.178850	2.897910	1.830912
H	-0.338241	3.363268	1.726624
O	-3.635906	-0.037479	-0.231216
H	-3.312917	0.884924	-0.274622
O	-0.004729	0.347323	1.425003
H	0.921899	0.354258	1.735453
H	-1.420736	-2.338161	0.683255
O	-0.045007	-1.096305	-2.131900
H	-0.830361	-1.554323	-1.711393
H	-0.146388	-0.124402	-1.892673
O	2.061955	-1.767987	-1.190084
H	1.978975	-2.233522	-0.315247
H	2.644417	-0.985187	-1.038576
O	-0.916634	-2.296853	1.533123
H	-1.520508	-2.545740	2.236794
H	0.949128	-1.449331	-1.685360
O	2.652068	0.727734	2.025204
H	3.098965	0.231418	2.714409
H	3.111079	0.527936	1.179855
O	1.801578	3.426155	1.559825
H	2.245712	4.155704	1.997715
H	2.160834	2.611948	1.947292
O	-0.199163	1.261437	-1.104703
H	-0.105734	0.949146	-0.171191
H	-1.031685	1.774488	-1.108160
O	2.280565	2.561425	-1.132304
H	2.193504	3.076546	-0.313910
H	1.376288	2.258302	-1.326392
O	-2.539339	2.484484	-0.369986
H	-2.107596	2.753800	0.488681
H	-3.004718	3.251492	-0.711481
O	-2.099447	-2.080402	-0.837753
H	-2.605963	-2.786683	-1.294262
H	-3.416373	-4.039105	-3.138934
H	-2.724514	-1.322323	-0.678208
H	-3.845591	-4.782209	-1.865628
H	-0.360153	-0.548514	1.570332

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.959509
O1	H45	0.959243
H2	O10	0.969848
H3	O12	0.958388
O4	H5	1.012728
O4	H8	0.961119
O6	H9	0.959325
O6	H7	0.975477
O10	H11	0.966467
O12	H13	0.978281
O14	H15	0.977275
O14	H46	0.974664
H16	O23	0.988990
O17	H25	1.145570
O17	H19	1.006033
O17	H18	1.001692
O20	H21	0.994459
O20	H22	0.987417
O20	H25	1.259057
O23	H24	0.960084
O26	H28	0.982459
O26	H27	0.959714
O29	H30	0.959815
O29	H31	0.970633
O32	H33	0.988787
O32	H34	0.977919
O35	H36	0.970926
O35	H37	0.973278
O38	H40	0.959947
O38	H39	0.998119
O41	H44	0.995413
O41	H42	0.981729

Total SCF energy

	Value	Units
Total Energy	-1144.67678468	Eh
Nuclear Repulsion	1467.99689971	Eh
Electronic Energy	-2612.67368440	Eh
One Electron Energy	-4489.34595154	Eh
Two Electron Energy	1876.67226714	Eh
Potential Energy	-2282.26688521	Eh
Kinetic Energy	1137.59010052	Eh
Virial Ratio	2.00622956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84643	0.05078	-0.79564
y	-1.26506	-0.64960	-1.91466
z	1.42242	-0.79146	0.63096
μ [Debye]			5.50877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67678468	Eh
Dispersion correction	-0.02053002	Eh
Final Single Point Energy	-1144.55382378	Eh
Nuclear Repulsion	1467.99689971	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF58_orca
O	-3.539729	-3.933029	-2.192241
H	-0.908715	1.980531	1.999844
H	-4.573080	-0.013829	-0.431212
O	3.518176	0.404510	-0.523098
H	3.091193	1.267926	-0.836402
O	1.744213	-2.854612	1.184058
H	0.796856	-2.810125	1.412440
H	4.433700	0.420188	-0.815132
H	2.021621	-3.764517	1.307907
O	-1.178417	2.896870	1.831638
H	-0.338257	3.362804	1.726698
O	-3.636212	-0.037706	-0.230782
H	-3.313424	0.884679	-0.274597
O	-0.005279	0.347272	1.426286
H	0.922131	0.351668	1.734359
H	-1.419945	-2.338594	0.683469
O	-0.044869	-1.096722	-2.132938
H	-0.825866	-1.557092	-1.707502
H	-0.147533	-0.125093	-1.892523
O	2.062460	-1.766680	-1.190132
H	1.974881	-2.232311	-0.315805
H	2.645615	-0.984956	-1.036628
O	-0.916960	-2.296458	1.534063
H	-1.520727	-2.547327	2.237117
H	0.953718	-1.446699	-1.693527
O	2.650575	0.727626	2.025838
H	3.100757	0.236210	2.716053
H	3.108969	0.527298	1.180207
O	1.801159	3.424887	1.558977
H	2.248396	4.154189	1.994080
H	2.162670	2.610233	1.943305
O	-0.200113	1.259857	-1.104620
H	-0.106158	0.947829	-0.171083
H	-1.032399	1.773424	-1.107382
O	2.279131	2.561278	-1.132232
H	2.191434	3.075470	-0.313203
H	1.375311	2.257563	-1.327237
O	-2.538475	2.484388	-0.369518
H	-2.106624	2.753637	0.489155
H	-3.002427	3.251774	-0.712093
O	-2.099225	-2.080472	-0.836360
H	-2.606447	-2.786302	-1.292820
H	-3.415646	-4.037712	-3.137907
H	-2.722785	-1.320862	-0.678834
H	-3.846052	-4.781108	-1.865073
H	-0.361861	-0.548192	1.571065

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.959500
O1	H45	0.959224
H2	O10	0.969902
H3	O12	0.958365
O4	H5	1.012897
O4	H8	0.961100
O6	H9	0.959281
O6	H7	0.975512
O10	H11	0.966424
O12	H13	0.978216
O14	H15	0.977250
O14	H46	0.974663
H16	O23	0.989080
O17	H25	1.145750
O17	H19	1.006182
O17	H18	1.001445
O20	H21	0.994450
O20	H22	0.987282
O20	H25	1.259009
O23	H24	0.960081
O26	H28	0.982521
O26	H27	0.959453
O29	H30	0.959800
O29	H31	0.970597
O32	H33	0.988777
O32	H34	0.977987
O35	H36	0.971027
O35	H37	0.973222
O38	H40	0.959943
O38	H39	0.998153
O41	H44	0.995313
O41	H42	0.981746

Total SCF energy

	Value	Units
Total Energy	-1144.67686688	Eh
Nuclear Repulsion	1468.18017808	Eh
Electronic Energy	-2612.85704496	Eh
One Electron Energy	-4489.70574566	Eh
Two Electron Energy	1876.84870070	Eh
Potential Energy	-2282.26823860	Eh
Kinetic Energy	1137.59137172	Eh
Virial Ratio	2.00622851

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83479	0.04808	-0.78671
y	-1.26384	-0.65034	-1.91418
z	1.40886	-0.78844	0.62042
μ [Debye]			5.49165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67686688	Eh
Dispersion correction	-0.02053612	Eh
Final Single Point Energy	-1144.55384245	Eh
Nuclear Repulsion	1468.18017808	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF58_orca
O	-3.538784	-3.931986	-2.190592
H	-0.907591	1.978757	1.997593
H	-4.572908	-0.015515	-0.432249
O	3.517974	0.406892	-0.520813
H	3.090765	1.270429	-0.834437
O	1.741270	-2.856193	1.180770
H	0.794588	-2.808227	1.412204
H	4.433908	0.423152	-0.811576
H	2.015596	-3.767369	1.302944
O	-1.177964	2.895581	1.832359
H	-0.338394	3.362330	1.727129
O	-3.636419	-0.038503	-0.229980
H	-3.314074	0.883961	-0.275012
O	-0.005587	0.346875	1.428594
H	0.922887	0.348128	1.733560
H	-1.420399	-2.338063	0.684446
O	-0.043853	-1.096978	-2.134421
H	-0.824543	-1.557672	-1.709260
H	-0.147831	-0.125444	-1.893206
O	2.063567	-1.764817	-1.190489
H	1.975622	-2.230846	-0.316225
H	2.646433	-0.982925	-1.036579
O	-0.917664	-2.296562	1.535376
H	-1.520781	-2.549846	2.238103
H	0.954575	-1.446136	-1.693481
O	2.649865	0.730144	2.027094
H	3.102112	0.242136	2.719056
H	3.106653	0.527147	1.180990
O	1.801751	3.423237	1.556608
H	2.252144	4.152147	1.989107
H	2.164406	2.608109	1.939122
O	-0.200952	1.257713	-1.104042
H	-0.107637	0.945993	-0.170409
H	-1.032880	1.772228	-1.106946
O	2.277333	2.561124	-1.132109
H	2.188787	3.074702	-0.312495
H	1.373768	2.257534	-1.328269
O	-2.536911	2.483894	-0.369292
H	-2.105695	2.752673	0.489948
H	-2.999174	3.251861	-0.712881
O	-2.097885	-2.080962	-0.834542
H	-2.607492	-2.785487	-1.290304
H	-3.414566	-4.035897	-3.136320
H	-2.717768	-1.317481	-0.681324
H	-3.846807	-4.779796	-1.864248
H	-0.363708	-0.548287	1.572096

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.959494
O1	H45	0.959250
H2	O10	0.970036
H3	O12	0.958359
O4	H5	1.013195
O4	H8	0.961115
O6	H9	0.959387
O6	H7	0.975740
O10	H11	0.966336
O12	H13	0.978199
O14	H15	0.977277
O14	H46	0.974761
H16	O23	0.989215
O17	H25	1.145948
O17	H19	1.006417
O17	H18	1.001238
O20	H21	0.994613
O20	H22	0.987308
O20	H25	1.258738
O23	H24	0.960067
O26	H28	0.982728
O26	H27	0.959943
O29	H30	0.959802
O29	H31	0.970706
O32	H33	0.988710
O32	H34	0.978181
O35	H36	0.971272
O35	H37	0.973178
O38	H40	0.959955
O38	H39	0.998240
O41	H44	0.995306
O41	H42	0.981720

Total SCF energy

	Value	Units
Total Energy	-1144.67696704	Eh
Nuclear Repulsion	1468.38760496	Eh
Electronic Energy	-2613.06457200	Eh
One Electron Energy	-4490.11258475	Eh
Two Electron Energy	1877.04801275	Eh
Potential Energy	-2282.26622232	Eh
Kinetic Energy	1137.58925528	Eh
Virial Ratio	2.00623047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83303	0.04728	-0.78575
y	-1.25987	-0.65193	-1.91180
z	1.39461	-0.78617	0.60844
μ [Debye]			5.47672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67696704	Eh
Dispersion correction	-0.02054352	Eh
Final Single Point Energy	-1144.55384647	Eh
Nuclear Repulsion	1468.38760496	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF58_orca
O	-3.538784	-3.931986	-2.190592
H	-0.907591	1.978757	1.997593
H	-4.572908	-0.015515	-0.432249
O	3.517974	0.406892	-0.520813
H	3.090765	1.270429	-0.834437
O	1.741270	-2.856193	1.180770
H	0.794588	-2.808227	1.412204
H	4.433908	0.423152	-0.811576
H	2.015596	-3.767369	1.302944
O	-1.177964	2.895581	1.832359
H	-0.338394	3.362330	1.727129
O	-3.636419	-0.038503	-0.229980
H	-3.314074	0.883961	-0.275012
O	-0.005587	0.346875	1.428594
H	0.922887	0.348128	1.733560
H	-1.420399	-2.338063	0.684446
O	-0.043853	-1.096978	-2.134421
H	-0.824543	-1.557672	-1.709260
H	-0.147831	-0.125444	-1.893206
O	2.063567	-1.764817	-1.190489
H	1.975622	-2.230846	-0.316225
H	2.646433	-0.982925	-1.036579
O	-0.917664	-2.296562	1.535376
H	-1.520781	-2.549846	2.238103
H	0.954575	-1.446136	-1.693481
O	2.649865	0.730144	2.027094
H	3.102112	0.242136	2.719056
H	3.106653	0.527147	1.180990
O	1.801751	3.423237	1.556608
H	2.252144	4.152147	1.989107
H	2.164406	2.608109	1.939122
O	-0.200952	1.257713	-1.104042
H	-0.107637	0.945993	-0.170409
H	-1.032880	1.772228	-1.106946
O	2.277333	2.561124	-1.132109
H	2.188787	3.074702	-0.312495
H	1.373768	2.257534	-1.328269
O	-2.536911	2.483894	-0.369292
H	-2.105695	2.752673	0.489948
H	-2.999174	3.251861	-0.712881
O	-2.097885	-2.080962	-0.834542
H	-2.607492	-2.785487	-1.290304
H	-3.414566	-4.035897	-3.136320
H	-2.717768	-1.317481	-0.681324
H	-3.846807	-4.779796	-1.864248
H	-0.363708	-0.548287	1.572096

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.959494
O1	H45	0.959250
H2	O10	0.970036
H3	O12	0.958359
O4	H5	1.013195
O4	H8	0.961115
O6	H9	0.959387
O6	H7	0.975740
O10	H11	0.966336
O12	H13	0.978199
O14	H15	0.977277
O14	H46	0.974761
H16	O23	0.989215
O17	H25	1.145948
O17	H19	1.006417
O17	H18	1.001238
O20	H21	0.994613
O20	H22	0.987308
O20	H25	1.258738
O23	H24	0.960067
O26	H28	0.982728
O26	H27	0.959943
O29	H30	0.959802
O29	H31	0.970706
O32	H33	0.988710
O32	H34	0.978181
O35	H36	0.971272
O35	H37	0.973178
O38	H40	0.959955
O38	H39	0.998240
O41	H44	0.995306
O41	H42	0.981720

Total SCF energy

	Value	Units
Total Energy	-1144.67695705	Eh
Nuclear Repulsion	1468.38760496	Eh
Electronic Energy	-2613.06456201	Eh
One Electron Energy	-4490.11225457	Eh
Two Electron Energy	1877.04769256	Eh
Potential Energy	-2282.26559971	Eh
Kinetic Energy	1137.58864266	Eh
Virial Ratio	2.00623100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83303	0.04724	-0.78578
y	-1.25987	-0.65200	-1.91187
z	1.39461	-0.78607	0.60854
μ [Debye]			5.47699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67695705	Eh
Dispersion correction	-0.02054352	Eh
Final Single Point Energy	-1144.55383648	Eh
Nuclear Repulsion	1468.38760496	Eh

Report data

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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