/7H2O/7H2O-solo/gas CONF50

Title:	/7H2O/7H2O-solo/gas CONF50_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496281
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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]

21
/7H2O/7H2O-solo/gas CONF50_orca
O	-0.554809	-0.869582	-1.790386
H	-0.283510	-1.537574	-1.131442
H	0.286938	-0.495654	-2.126545
H	1.239206	1.125457	0.727293
O	-1.843761	0.435640	2.070696
H	-1.905997	0.661151	1.110968
O	-1.616578	1.075823	-0.501531
H	-1.246484	0.291922	-1.026585
H	-2.037544	1.249723	2.538850
H	-2.299206	1.468350	-1.048943
O	1.205185	1.772447	0.008495
H	0.260837	1.848196	-0.187809
O	0.319845	-2.465473	0.305482
H	-0.390261	-2.967842	0.707538
H	0.541828	-1.766992	0.948327
O	1.843397	0.371780	-2.268460
H	2.583445	-0.204755	-2.072214
H	1.745474	0.950738	-1.483695
O	0.687742	-0.313675	2.022116
H	-0.254307	-0.036510	2.158232
H	1.083631	-0.403827	2.890612

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	H2	0.976741
O1	H3	0.980491
H4	O11	0.967690
O5	H6	0.987829
O5	H9	0.958880
O7	H10	0.959019
O7	H8	1.013485
O11	H12	0.967505
O13	H15	0.974886
O13	H14	0.958266
O16	H17	0.958424
O16	H18	0.980121
O19	H21	0.958718
O19	H20	0.991365

Total SCF energy

	Value	Units
Total Energy	-533.96679486	Eh
Nuclear Repulsion	392.43391522	Eh
Electronic Energy	-926.40071008	Eh
One Electron Energy	-1518.03051425	Eh
Two Electron Energy	591.62980417	Eh
Potential Energy	-1064.74502516	Eh
Kinetic Energy	530.77823030	Eh
Virial Ratio	2.00600734

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63092	0.05255	-0.57837
y	0.14022	-0.03759	0.10263
z	1.92422	-0.13265	1.79157
μ [Debye]			4.79233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96679486	Eh
Dispersion correction	-0.00739657	Eh
Final Single Point Energy	-533.91618645	Eh
Nuclear Repulsion	392.43391522	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF50_orca
O	-0.555508	-0.869803	-1.789042
H	-0.282763	-1.537654	-1.129899
H	0.286092	-0.496707	-2.126548
H	1.236212	1.122159	0.728389
O	-1.843529	0.435282	2.070339
H	-1.906713	0.661758	1.111025
O	-1.618671	1.075664	-0.503097
H	-1.246996	0.293670	-1.030499
H	-2.036874	1.248881	2.539403
H	-2.299561	1.471152	-1.049950
O	1.206383	1.768369	0.008915
H	0.262592	1.850107	-0.186414
O	0.322141	-2.464683	0.306729
H	-0.388498	-2.968420	0.706347
H	0.541647	-1.768020	0.952042
O	1.842971	0.373124	-2.269384
H	2.583512	-0.203721	-2.076461
H	1.746712	0.950325	-1.482918
O	0.686878	-0.313489	2.022759
H	-0.255230	-0.036075	2.158773
H	1.084273	-0.402578	2.890477

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	H2	0.977182
O1	H3	0.980511
H4	O11	0.967533
O5	H6	0.987708
O5	H9	0.958826
O7	H10	0.958681
O7	H8	1.013810
O11	H12	0.967252
O13	H15	0.974654
O13	H14	0.958360
O16	H17	0.958316
O16	H18	0.980283
O19	H21	0.958538
O19	H20	0.991477

Total SCF energy

	Value	Units
Total Energy	-533.96679144	Eh
Nuclear Repulsion	392.44605462	Eh
Electronic Energy	-926.41284606	Eh
One Electron Energy	-1518.06151617	Eh
Two Electron Energy	591.64867010	Eh
Potential Energy	-1064.74623719	Eh
Kinetic Energy	530.77944574	Eh
Virial Ratio	2.00600503

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63004	0.05252	-0.57751
y	0.14645	-0.03947	0.10698
z	1.92220	-0.12977	1.79243
μ [Debye]			4.79435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96679144	Eh
Dispersion correction	-0.00739505	Eh
Final Single Point Energy	-533.91619434	Eh
Nuclear Repulsion	392.44605462	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF50_orca
O	-0.556455	-0.868851	-1.787571
H	-0.281164	-1.535710	-1.127839
H	0.284414	-0.495168	-2.126124
H	1.234054	1.114429	0.728122
O	-1.843383	0.435958	2.069390
H	-1.907549	0.662461	1.110247
O	-1.620072	1.077732	-0.505410
H	-1.249220	0.291711	-1.028297
H	-2.036389	1.249344	2.538875
H	-2.300548	1.472101	-1.053093
O	1.208694	1.764025	0.011438
H	0.266005	1.849264	-0.186275
O	0.325160	-2.464382	0.307713
H	-0.386184	-2.968041	0.706368
H	0.542657	-1.767427	0.953339
O	1.842822	0.375761	-2.271200
H	2.583710	-0.201807	-2.082216
H	1.746642	0.948835	-1.481381
O	0.685186	-0.313310	2.024186
H	-0.257630	-0.037264	2.159557
H	1.084320	-0.400323	2.891150

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	H2	0.977616
O1	H3	0.980468
H4	O11	0.967602
O5	H6	0.987611
O5	H9	0.958783
O7	H10	0.958400
O7	H8	1.014284
O11	H12	0.966964
O13	H15	0.974620
O13	H14	0.958441
O16	H17	0.958235
O16	H18	0.980550
O19	H21	0.958387
O19	H20	0.991680

Total SCF energy

	Value	Units
Total Energy	-533.96679150	Eh
Nuclear Repulsion	392.44050275	Eh
Electronic Energy	-926.40729425	Eh
One Electron Energy	-1518.04650294	Eh
Two Electron Energy	591.63920869	Eh
Potential Energy	-1064.74577676	Eh
Kinetic Energy	530.77898526	Eh
Virial Ratio	2.00600590

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63325	0.05205	-0.58120
y	0.14029	-0.03920	0.10109
z	1.91887	-0.12651	1.79236
μ [Debye]			4.79623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9667915	Eh
Dispersion correction	-0.00739641	Eh
Final Single Point Energy	-533.91619581	Eh
Nuclear Repulsion	392.44050275	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF50_orca
O	-0.556281	-0.868750	-1.786502
H	-0.280441	-1.534528	-1.126349
H	0.283979	-0.494672	-2.125907
H	1.234787	1.111532	0.729088
O	-1.843903	0.436050	2.069028
H	-1.908135	0.662002	1.109757
O	-1.620940	1.077620	-0.505102
H	-1.249069	0.293538	-1.029925
H	-2.037109	1.249663	2.538144
H	-2.301215	1.473144	-1.052628
O	1.209491	1.761422	0.012323
H	0.266835	1.846807	-0.186007
O	0.325746	-2.464557	0.307506
H	-0.385046	-2.968002	0.707285
H	0.544445	-1.766962	0.952327
O	1.842062	0.375771	-2.272104
H	2.584189	-0.200676	-2.084273
H	1.746122	0.948703	-1.482227
O	0.683911	-0.314420	2.024813
H	-0.258156	-0.035432	2.159921
H	1.083798	-0.398917	2.891805

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	H2	0.977318
O1	H3	0.980391
H4	O11	0.967858
O5	H6	0.987614
O5	H9	0.958835
O7	H10	0.958644
O7	H8	1.014156
O11	H12	0.967071
O13	H15	0.974814
O13	H14	0.958387
O16	H17	0.958292
O16	H18	0.980490
O19	H21	0.958501
O19	H20	0.991755

Total SCF energy

	Value	Units
Total Energy	-533.96679186	Eh
Nuclear Repulsion	392.46732169	Eh
Electronic Energy	-926.43411354	Eh
One Electron Energy	-1518.10095130	Eh
Two Electron Energy	591.66683775	Eh
Potential Energy	-1064.74489088	Eh
Kinetic Energy	530.77809903	Eh
Virial Ratio	2.00600758

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62859	0.05117	-0.57742
y	0.14977	-0.04108	0.10869
z	1.91534	-0.12534	1.79000
μ [Debye]			4.78866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96679186	Eh
Dispersion correction	-0.00739752	Eh
Final Single Point Energy	-533.91617898	Eh
Nuclear Repulsion	392.46732169	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF50_orca
O	-0.555638	-0.868395	-1.785505
H	-0.280568	-1.534703	-1.126030
H	0.284567	-0.495009	-2.125666
H	1.235726	1.110216	0.730463
O	-1.844618	0.436897	2.068387
H	-1.908345	0.663695	1.109228
O	-1.620700	1.078167	-0.504628
H	-1.249077	0.294345	-1.029534
H	-2.037520	1.250320	2.538043
H	-2.301570	1.473033	-1.052316
O	1.209642	1.758620	0.012168
H	0.266548	1.845527	-0.184304
O	0.326997	-2.463070	0.307358
H	-0.383049	-2.968461	0.705911
H	0.545074	-1.766560	0.953729
O	1.841255	0.376107	-2.273573
H	2.583526	-0.200720	-2.087148
H	1.746770	0.948348	-1.483203
O	0.683494	-0.312778	2.025101
H	-0.259940	-0.038046	2.159982
H	1.082495	-0.398200	2.892502

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	H2	0.977004
O1	H3	0.980342
H4	O11	0.968016
O5	H6	0.987666
O5	H9	0.958877
O7	H10	0.958888
O7	H8	1.013907
O11	H12	0.967254
O13	H15	0.974925
O13	H14	0.958347
O16	H17	0.958358
O16	H18	0.980343
O19	H21	0.958584
O19	H20	0.991836

Total SCF energy

	Value	Units
Total Energy	-533.96684992	Eh
Nuclear Repulsion	392.53195552	Eh
Electronic Energy	-926.49880544	Eh
One Electron Energy	-1518.23678365	Eh
Two Electron Energy	591.73797822	Eh
Potential Energy	-1064.74519426	Eh
Kinetic Energy	530.77834435	Eh
Virial Ratio	2.00600723

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62945	0.05151	-0.57794
y	0.14374	-0.04015	0.10359
z	1.91696	-0.12552	1.79144
μ [Debye]			4.79182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96684992	Eh
Dispersion correction	-0.00739876	Eh
Final Single Point Energy	-533.91619766	Eh
Nuclear Repulsion	392.53195552	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF50_orca
O	-0.555476	-0.867991	-1.785177
H	-0.279793	-1.534309	-1.125723
H	0.284437	-0.494406	-2.125965
H	1.234683	1.107420	0.730765
O	-1.845165	0.437031	2.068038
H	-1.908464	0.664329	1.108880
O	-1.620803	1.078840	-0.504640
H	-1.249471	0.293939	-1.028224
H	-2.038184	1.250247	2.537943
H	-2.301433	1.473088	-1.052838
O	1.210306	1.756409	0.013043
H	0.267526	1.845425	-0.183641
O	0.328444	-2.462615	0.307646
H	-0.381449	-2.969275	0.704894
H	0.544818	-1.766662	0.955004
O	1.840820	0.377318	-2.275137
H	2.583043	-0.200327	-2.091189
H	1.747146	0.946913	-1.482675
O	0.682695	-0.313478	2.026173
H	-0.259921	-0.035220	2.159960
H	1.081313	-0.397344	2.893827

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	H2	0.977170
O1	H3	0.980386
H4	O11	0.967939
O5	H6	0.987753
O5	H9	0.958847
O7	H10	0.958754
O7	H8	1.013951
O11	H12	0.967183
O13	H15	0.974803
O13	H14	0.958362
O16	H17	0.958335
O16	H18	0.980413
O19	H21	0.958516
O19	H20	0.991893

Total SCF energy

	Value	Units
Total Energy	-533.96685452	Eh
Nuclear Repulsion	392.53230572	Eh
Electronic Energy	-926.49916025	Eh
One Electron Energy	-1518.23666258	Eh
Two Electron Energy	591.73750233	Eh
Potential Energy	-1064.74567234	Eh
Kinetic Energy	530.77881781	Eh
Virial Ratio	2.00600634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63042	0.05153	-0.57889
y	0.14382	-0.03994	0.10388
z	1.91537	-0.12514	1.79023
μ [Debye]			4.78967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96685452	Eh
Dispersion correction	-0.00739906	Eh
Final Single Point Energy	-533.91619844	Eh
Nuclear Repulsion	392.53230572	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF50_orca
O	-0.555476	-0.867991	-1.785177
H	-0.279793	-1.534309	-1.125723
H	0.284437	-0.494406	-2.125965
H	1.234683	1.107420	0.730765
O	-1.845165	0.437031	2.068038
H	-1.908464	0.664329	1.108880
O	-1.620803	1.078840	-0.504640
H	-1.249471	0.293939	-1.028224
H	-2.038184	1.250247	2.537943
H	-2.301433	1.473088	-1.052838
O	1.210306	1.756409	0.013043
H	0.267526	1.845425	-0.183641
O	0.328444	-2.462615	0.307646
H	-0.381449	-2.969275	0.704894
H	0.544818	-1.766662	0.955004
O	1.840820	0.377318	-2.275137
H	2.583043	-0.200327	-2.091189
H	1.747146	0.946913	-1.482675
O	0.682695	-0.313478	2.026173
H	-0.259921	-0.035220	2.159960
H	1.081313	-0.397344	2.893827

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	H2	0.977170
O1	H3	0.980386
H4	O11	0.967939
O5	H6	0.987753
O5	H9	0.958847
O7	H10	0.958754
O7	H8	1.013951
O11	H12	0.967183
O13	H15	0.974803
O13	H14	0.958362
O16	H17	0.958335
O16	H18	0.980413
O19	H21	0.958516
O19	H20	0.991893

Total SCF energy

	Value	Units
Total Energy	-533.96685375	Eh
Nuclear Repulsion	392.53230572	Eh
Electronic Energy	-926.49915948	Eh
One Electron Energy	-1518.23662711	Eh
Two Electron Energy	591.73746763	Eh
Potential Energy	-1064.74562426	Eh
Kinetic Energy	530.77877051	Eh
Virial Ratio	2.00600643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63042	0.05152	-0.57890
y	0.14382	-0.03995	0.10387
z	1.91537	-0.12515	1.79022
μ [Debye]			4.78965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96685375	Eh
Dispersion correction	-0.00739906	Eh
Final Single Point Energy	-533.91619767	Eh
Nuclear Repulsion	392.53230572	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