/9H2O/9Agua-solo/gas CONF31

Title:	/9H2O/9Agua-solo/gas CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497349
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF31_orca
O	2.136323	-0.489173	1.769627
H	1.814474	-1.246524	1.257469
H	2.323871	0.184358	1.101487
H	-1.986647	0.421624	-1.522803
H	-1.966796	-0.664563	0.299872
H	1.534198	0.102993	-1.669248
O	1.886821	1.457680	-0.402784
H	2.423785	2.202424	-0.681652
O	-0.433675	2.230478	0.752918
H	-0.589450	3.110236	1.101875
H	1.045684	1.831600	-0.055973
H	-0.397333	1.609399	1.544139
O	-1.669913	-1.401005	0.929927
H	-2.451742	-1.915674	1.139537
O	-2.330068	0.534758	-0.603009
H	-1.840064	1.287627	-0.238755
O	1.185052	-0.654071	-2.168212
H	1.049888	-1.340708	-1.495774
O	-1.183549	0.223402	-2.986178
H	-1.550494	-0.387877	-3.625023
H	-0.284555	-0.119021	-2.755572
O	0.684181	-2.324401	0.086433
H	0.734435	-3.280947	0.107639
H	-0.221647	-2.076466	0.389287
O	-0.267233	0.469456	2.639739
H	0.641501	0.120817	2.495674
H	-0.848820	-0.232568	2.310515

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	H3	0.967073
O1	H2	0.969264
H4	O15	0.988311
H5	O13	1.013635
H6	O17	0.971604
O7	H11	0.983669
O7	H8	0.959553
O9	H12	1.006524
O9	H10	0.959172
O13	H14	0.959207
O15	H16	0.969328
O17	H18	0.970522
O19	H20	0.957305
O19	H21	0.989254
O22	H23	0.958100
O22	H24	0.986771
O25	H26	0.983921
O25	H27	0.969262

Total SCF energy

	Value	Units
Total Energy	-686.54968262	Eh
Nuclear Repulsion	615.40014903	Eh
Electronic Energy	-1301.94983165	Eh
One Electron Energy	-2173.54044936	Eh
Two Electron Energy	871.59061771	Eh
Potential Energy	-1368.94201979	Eh
Kinetic Energy	682.39233718	Eh
Virial Ratio	2.00609231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48742	0.08434	-0.40308
y	-0.40579	0.08143	-0.32436
z	-0.27820	0.06848	-0.20972
μ [Debye]			1.41901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54968262	Eh
Dispersion correction	-0.01058548	Eh
Final Single Point Energy	-686.47887629	Eh
Nuclear Repulsion	615.40014903	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF31_orca
O	2.136737	-0.487103	1.767933
H	1.812925	-1.244525	1.257208
H	2.322686	0.185915	1.098701
H	-1.989499	0.422421	-1.521800
H	-1.963984	-0.666983	0.295997
H	1.533620	0.102928	-1.668499
O	1.887946	1.458790	-0.403281
H	2.428677	2.201631	-0.675994
O	-0.431687	2.230866	0.752423
H	-0.589065	3.110158	1.101346
H	1.047522	1.833313	-0.055939
H	-0.398698	1.608258	1.543093
O	-1.670135	-1.401057	0.930748
H	-2.451918	-1.915576	1.138765
O	-2.331305	0.534832	-0.601578
H	-1.839463	1.286484	-0.236668
O	1.184410	-0.653868	-2.167467
H	1.048043	-1.340325	-1.495131
O	-1.184303	0.222616	-2.986387
H	-1.550474	-0.389457	-3.625208
H	-0.285504	-0.120303	-2.754237
O	0.684231	-2.324843	0.087924
H	0.735998	-3.281438	0.106624
H	-0.223124	-2.078282	0.386540
O	-0.266695	0.470958	2.639020
H	0.641010	0.118813	2.496343
H	-0.849731	-0.230363	2.310675

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	H3	0.967162
O1	H2	0.969217
H4	O15	0.988067
H5	O13	1.013963
H6	O17	0.971420
O7	H11	0.983477
O7	H8	0.958423
O9	H12	1.006920
O9	H10	0.958994
O13	H14	0.958742
O15	H16	0.969561
O17	H18	0.970492
O19	H20	0.957500
O19	H21	0.989609
O22	H23	0.958177
O22	H24	0.986538
O25	H26	0.984018
O25	H27	0.969326

Total SCF energy

	Value	Units
Total Energy	-686.54968755	Eh
Nuclear Repulsion	615.39462392	Eh
Electronic Energy	-1301.94431148	Eh
One Electron Energy	-2173.52395437	Eh
Two Electron Energy	871.57964289	Eh
Potential Energy	-1368.94338493	Eh
Kinetic Energy	682.39369738	Eh
Virial Ratio	2.00609031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49057	0.08509	-0.40549
y	-0.41594	0.08437	-0.33157
z	-0.28039	0.07076	-0.20962
μ [Debye]			1.43404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54968755	Eh
Dispersion correction	-0.01058631	Eh
Final Single Point Energy	-686.47888436	Eh
Nuclear Repulsion	615.39462392	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF31_orca
O	2.135362	-0.484860	1.764515
H	1.810468	-1.242176	1.254490
H	2.318374	0.188802	1.094772
H	-1.993677	0.422443	-1.520241
H	-1.968383	-0.665809	0.297774
H	1.532972	0.103920	-1.668245
O	1.889775	1.460536	-0.402484
H	2.438336	2.199872	-0.664458
O	-0.430474	2.229863	0.751606
H	-0.589263	3.109482	1.098472
H	1.050111	1.836645	-0.055603
H	-0.391326	1.608486	1.543872
O	-1.671475	-1.403150	0.927788
H	-2.451523	-1.917814	1.139214
O	-2.332818	0.535793	-0.599782
H	-1.837434	1.285637	-0.235102
O	1.182238	-0.652609	-2.166136
H	1.046766	-1.339094	-1.493811
O	-1.186461	0.220154	-2.987303
H	-1.549407	-0.394267	-3.626081
H	-0.286494	-0.120012	-2.753480
O	0.683386	-2.326099	0.086684
H	0.740428	-3.282500	0.104180
H	-0.223161	-2.082916	0.389028
O	-0.268168	0.472576	2.637463
H	0.639936	0.120320	2.496213
H	-0.849879	-0.229351	2.307800

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	H3	0.967404
O1	H2	0.969128
H4	O15	0.987476
H5	O13	1.014270
H6	O17	0.971208
O7	H11	0.983270
O7	H8	0.957166
O9	H12	1.007635
O9	H10	0.958780
O13	H14	0.958152
O15	H16	0.969878
O17	H18	0.970379
O19	H20	0.957748
O19	H21	0.990114
O22	H23	0.958260
O22	H24	0.986092
O25	H26	0.984220
O25	H27	0.969416

Total SCF energy

	Value	Units
Total Energy	-686.54970986	Eh
Nuclear Repulsion	615.42861104	Eh
Electronic Energy	-1301.97832090	Eh
One Electron Energy	-2173.59190109	Eh
Two Electron Energy	871.61358019	Eh
Potential Energy	-1368.94532298	Eh
Kinetic Energy	682.39561312	Eh
Virial Ratio	2.00608752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47102	0.08215	-0.38887
y	-0.41846	0.08570	-0.33276
z	-0.26295	0.07051	-0.19243
μ [Debye]			1.38983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54970986	Eh
Dispersion correction	-0.01058673	Eh
Final Single Point Energy	-686.47889243	Eh
Nuclear Repulsion	615.42861104	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF31_orca
O	2.133769	-0.484601	1.762612
H	1.811090	-1.242916	1.252652
H	2.315397	0.189330	1.092611
H	-1.994889	0.422024	-1.518868
H	-1.969800	-0.665667	0.298906
H	1.533034	0.105703	-1.669122
O	1.892684	1.460751	-0.399256
H	2.444519	2.199536	-0.658466
O	-0.427792	2.229769	0.751047
H	-0.589347	3.109197	1.097420
H	1.051435	1.837424	-0.056571
H	-0.397540	1.606801	1.542824
O	-1.671684	-1.403807	0.927414
H	-2.451623	-1.918691	1.140168
O	-2.332398	0.536446	-0.598102
H	-1.835683	1.286034	-0.234803
O	1.180934	-0.651509	-2.165106
H	1.046426	-1.337253	-1.491763
O	-1.188040	0.218407	-2.987503
H	-1.549495	-0.397121	-3.625870
H	-0.287746	-0.120179	-2.753203
O	0.683670	-2.327004	0.086688
H	0.741225	-3.283255	0.103426
H	-0.223735	-2.083820	0.386811
O	-0.268320	0.473610	2.636485
H	0.640652	0.124485	2.493446
H	-0.848542	-0.229812	2.307261

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	H3	0.967509
O1	H2	0.969135
H4	O15	0.987327
H5	O13	1.014271
H6	O17	0.971259
O7	H11	0.983369
O7	H8	0.957870
O9	H12	1.007926
O9	H10	0.958889
O13	H14	0.958475
O15	H16	0.969842
O17	H18	0.970427
O19	H20	0.957620
O19	H21	0.989983
O22	H23	0.958128
O22	H24	0.986203
O25	H26	0.984164
O25	H27	0.969458

Total SCF energy

	Value	Units
Total Energy	-686.54975322	Eh
Nuclear Repulsion	615.48561974	Eh
Electronic Energy	-1302.03537296	Eh
One Electron Energy	-2173.70895392	Eh
Two Electron Energy	871.67358096	Eh
Potential Energy	-1368.94419791	Eh
Kinetic Energy	682.39444469	Eh
Virial Ratio	2.00608931

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47467	0.08311	-0.39156
y	-0.41810	0.08514	-0.33295
z	-0.26777	0.07163	-0.19614
μ [Debye]			1.39832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54975322	Eh
Dispersion correction	-0.01058885	Eh
Final Single Point Energy	-686.47889598	Eh
Nuclear Repulsion	615.48561974	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF31_orca
O	2.132633	-0.483257	1.761059
H	1.810950	-1.243389	1.252988
H	2.312326	0.189684	1.089421
H	-1.996138	0.421662	-1.517855
H	-1.966590	-0.668527	0.295885
H	1.533865	0.107061	-1.669878
O	1.894085	1.461363	-0.397551
H	2.449971	2.199947	-0.652589
O	-0.428342	2.229088	0.749310
H	-0.590622	3.108987	1.094583
H	1.053998	1.839970	-0.053432
H	-0.394114	1.607836	1.542377
O	-1.671442	-1.403744	0.929036
H	-2.452624	-1.918222	1.140323
O	-2.332258	0.536241	-0.596529
H	-1.835124	1.286004	-0.234631
O	1.180070	-0.650349	-2.164371
H	1.045910	-1.335542	-1.490224
O	-1.189920	0.216807	-2.987301
H	-1.550868	-0.399479	-3.624928
H	-0.290038	-0.121408	-2.752369
O	0.684035	-2.327469	0.086556
H	0.740758	-3.283642	0.102503
H	-0.223953	-2.083601	0.385217
O	-0.268266	0.473826	2.634826
H	0.640002	0.123025	2.491418
H	-0.850111	-0.228982	2.307291

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	H3	0.967593
O1	H2	0.969235
H4	O15	0.987394
H5	O13	1.014168
H6	O17	0.971269
O7	H11	0.983619
O7	H8	0.958937
O9	H12	1.008008
O9	H10	0.959047
O13	H14	0.958945
O15	H16	0.969668
O17	H18	0.970548
O19	H20	0.957424
O19	H21	0.989631
O22	H23	0.957987
O22	H24	0.986464
O25	H26	0.984164
O25	H27	0.969413

Total SCF energy

	Value	Units
Total Energy	-686.54981739	Eh
Nuclear Repulsion	615.56724897	Eh
Electronic Energy	-1302.11706636	Eh
One Electron Energy	-2173.87516505	Eh
Two Electron Energy	871.75809870	Eh
Potential Energy	-1368.94149256	Eh
Kinetic Energy	682.39167517	Eh
Virial Ratio	2.00609348

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46911	0.08165	-0.38746
y	-0.41920	0.08556	-0.33364
z	-0.26966	0.07180	-0.19787
μ [Debye]			1.39357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54981739	Eh
Dispersion correction	-0.01059187	Eh
Final Single Point Energy	-686.47889709	Eh
Nuclear Repulsion	615.56724897	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF31_orca
O	2.132821	-0.482360	1.760126
H	1.809755	-1.242934	1.253598
H	2.311238	0.189927	1.087373
H	-1.996553	0.421130	-1.517821
H	-1.967882	-0.667554	0.298179
H	1.533881	0.107598	-1.669330
O	1.895695	1.462299	-0.396526
H	2.452433	2.200910	-0.647961
O	-0.427455	2.229853	0.748077
H	-0.590901	3.109246	1.093910
H	1.055166	1.840683	-0.053067
H	-0.394158	1.607759	1.540655
O	-1.671494	-1.404573	0.928616
H	-2.452498	-1.918636	1.140802
O	-2.332162	0.536276	-0.596414
H	-1.833186	1.284896	-0.234466
O	1.180083	-0.649461	-2.164085
H	1.045858	-1.334997	-1.490298
O	-1.191290	0.215555	-2.987454
H	-1.551622	-0.402074	-3.624239
H	-0.290833	-0.120965	-2.752338
O	0.683596	-2.327349	0.085235
H	0.740640	-3.283590	0.100659
H	-0.223351	-2.084122	0.387296
O	-0.267683	0.473950	2.633341
H	0.639630	0.119980	2.490685
H	-0.851537	-0.227554	2.306582

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	H3	0.967677
O1	H2	0.969234
H4	O15	0.987362
H5	O13	1.014147
H6	O17	0.971130
O7	H11	0.983681
O7	H8	0.958500
O9	H12	1.008112
O9	H10	0.958982
O13	H14	0.958776
O15	H16	0.969750
O17	H18	0.970549
O19	H20	0.957497
O19	H21	0.989620
O22	H23	0.958065
O22	H24	0.986384
O25	H26	0.984308
O25	H27	0.969415

Total SCF energy

	Value	Units
Total Energy	-686.54983224	Eh
Nuclear Repulsion	615.57919900	Eh
Electronic Energy	-1302.12903124	Eh
One Electron Energy	-2173.89620438	Eh
Two Electron Energy	871.76717314	Eh
Potential Energy	-1368.94239583	Eh
Kinetic Energy	682.39256359	Eh
Virial Ratio	2.00609220

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47290	0.08287	-0.39003
y	-0.42341	0.08700	-0.33641
z	-0.25938	0.06921	-0.19017
μ [Debye]			1.39558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54983224	Eh
Dispersion correction	-0.01059279	Eh
Final Single Point Energy	-686.47890084	Eh
Nuclear Repulsion	615.579199	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF31_orca
O	2.132821	-0.482360	1.760126
H	1.809755	-1.242934	1.253598
H	2.311238	0.189927	1.087373
H	-1.996553	0.421130	-1.517821
H	-1.967882	-0.667554	0.298179
H	1.533881	0.107598	-1.669330
O	1.895695	1.462299	-0.396526
H	2.452433	2.200910	-0.647961
O	-0.427455	2.229853	0.748077
H	-0.590901	3.109246	1.093910
H	1.055166	1.840683	-0.053067
H	-0.394158	1.607759	1.540655
O	-1.671494	-1.404573	0.928616
H	-2.452498	-1.918636	1.140802
O	-2.332162	0.536276	-0.596414
H	-1.833186	1.284896	-0.234466
O	1.180083	-0.649461	-2.164085
H	1.045858	-1.334997	-1.490298
O	-1.191290	0.215555	-2.987454
H	-1.551622	-0.402074	-3.624239
H	-0.290833	-0.120965	-2.752338
O	0.683596	-2.327349	0.085235
H	0.740640	-3.283590	0.100659
H	-0.223351	-2.084122	0.387296
O	-0.267683	0.473950	2.633341
H	0.639630	0.119980	2.490685
H	-0.851537	-0.227554	2.306582

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	H3	0.967677
O1	H2	0.969234
H4	O15	0.987362
H5	O13	1.014147
H6	O17	0.971130
O7	H11	0.983681
O7	H8	0.958500
O9	H12	1.008112
O9	H10	0.958982
O13	H14	0.958776
O15	H16	0.969750
O17	H18	0.970549
O19	H20	0.957497
O19	H21	0.989620
O22	H23	0.958065
O22	H24	0.986384
O25	H26	0.984308
O25	H27	0.969415

Total SCF energy

	Value	Units
Total Energy	-686.54983782	Eh
Nuclear Repulsion	615.57919900	Eh
Electronic Energy	-1302.12903682	Eh
One Electron Energy	-2173.89661003	Eh
Two Electron Energy	871.76757321	Eh
Potential Energy	-1368.94275343	Eh
Kinetic Energy	682.39291561	Eh
Virial Ratio	2.00609168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47290	0.08289	-0.39001
y	-0.42341	0.08705	-0.33635
z	-0.25938	0.06915	-0.19023
μ [Debye]			1.39550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.54983782	Eh
Dispersion correction	-0.01059279	Eh
Final Single Point Energy	-686.47890642	Eh
Nuclear Repulsion	615.579199	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

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