/7H2O/7H2O-solo/gas CONF45

Title:	/7H2O/7H2O-solo/gas CONF45_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496269
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF45_orca
O	-0.442319	0.490980	-1.915666
H	0.087963	-0.190353	-2.379779
H	0.211931	0.954362	-1.368654
H	1.487708	-0.795317	0.210619
O	-1.875364	0.438718	2.224672
H	-1.857726	-0.046036	1.367222
O	-1.659993	-0.910724	-0.088828
H	-1.263684	-0.344973	-0.816752
H	-1.777503	-0.231766	2.903529
H	-2.463699	-1.291375	-0.446988
O	1.272907	-1.731381	0.062184
H	0.319140	-1.771466	0.201846
O	1.200320	-1.578015	-2.672274
H	1.354966	-1.760937	-1.720551
H	0.812265	-2.376230	-3.032116
O	1.476146	1.137166	0.115063
H	1.033127	1.555209	0.896588
H	2.337276	1.549888	0.033260
O	0.157844	2.161150	2.165253
H	-0.237620	3.018756	1.995968
H	-0.603637	1.538154	2.260488

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	0.980211
O1	H3	0.970561
H4	O11	0.971796
O5	H6	0.985149
O5	H9	0.959152
O7	H10	0.958706
O7	H8	1.003498
O11	H12	0.964771
O13	H14	0.981403
O13	H15	0.957716
O16	H17	0.990862
O16	H18	0.958424
O19	H20	0.959446
O19	H21	0.988457

Total SCF energy

	Value	Units
Total Energy	-533.96617711	Eh
Nuclear Repulsion	385.66341399	Eh
Electronic Energy	-919.62959110	Eh
One Electron Energy	-1504.51216167	Eh
Two Electron Energy	584.88257058	Eh
Potential Energy	-1064.73860646	Eh
Kinetic Energy	530.77242935	Eh
Virial Ratio	2.00601717

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68135	0.05971	-0.62164
y	-0.17302	0.10709	-0.06593
z	0.26958	0.04586	0.31544
μ [Debye]			1.77977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96617711	Eh
Dispersion correction	-0.00719756	Eh
Final Single Point Energy	-533.91586579	Eh
Nuclear Repulsion	385.66341399	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF45_orca
O	-0.442709	0.490825	-1.914936
H	0.087675	-0.189398	-2.380080
H	0.211856	0.954531	-1.368411
H	1.487617	-0.795039	0.210957
O	-1.878989	0.439153	2.226832
H	-1.856629	-0.043615	1.369119
O	-1.659733	-0.910792	-0.086811
H	-1.263558	-0.343139	-0.813347
H	-1.778975	-0.231595	2.904320
H	-2.462189	-1.291914	-0.447166
O	1.271572	-1.730606	0.060724
H	0.317972	-1.769991	0.201035
O	1.200879	-1.578535	-2.672300
H	1.354783	-1.761332	-1.720740
H	0.815877	-2.377949	-3.033162
O	1.478621	1.135614	0.115552
H	1.030332	1.559600	0.891116
H	2.338388	1.550717	0.032836
O	0.157440	2.156656	2.164344
H	-0.233912	3.015915	1.996998
H	-0.606269	1.536706	2.258195

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	0.979984
O1	H3	0.970653
H4	O11	0.971870
O5	H6	0.984498
O5	H9	0.958590
O7	H10	0.958669
O7	H8	1.003513
O11	H12	0.964672
O13	H14	0.981105
O13	H15	0.957868
O16	H17	0.991073
O16	H18	0.958307
O19	H20	0.958899
O19	H21	0.988128

Total SCF energy

	Value	Units
Total Energy	-533.96619596	Eh
Nuclear Repulsion	385.69664800	Eh
Electronic Energy	-919.66284395	Eh
One Electron Energy	-1504.57632108	Eh
Two Electron Energy	584.91347713	Eh
Potential Energy	-1064.74375557	Eh
Kinetic Energy	530.77755962	Eh
Virial Ratio	2.00600748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67520	0.05646	-0.61875
y	-0.15909	0.10521	-0.05388
z	0.26208	0.05014	0.31222
μ [Debye]			1.76693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96619596	Eh
Dispersion correction	-0.00719881	Eh
Final Single Point Energy	-533.91587362	Eh
Nuclear Repulsion	385.696648	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF45_orca
O	-0.443769	0.491668	-1.914561
H	0.084998	-0.188742	-2.380607
H	0.212649	0.955161	-1.370039
H	1.487259	-0.792456	0.209369
O	-1.885017	0.441201	2.230555
H	-1.859084	-0.041376	1.373900
O	-1.659495	-0.908800	-0.083307
H	-1.263238	-0.342883	-0.810957
H	-1.782640	-0.228580	2.907797
H	-2.459191	-1.293645	-0.445793
O	1.270350	-1.727926	0.058844
H	0.316816	-1.766896	0.199068
O	1.202290	-1.578985	-2.672659
H	1.354125	-1.760891	-1.720893
H	0.823152	-2.380697	-3.035114
O	1.479812	1.138809	0.111167
H	1.033773	1.551895	0.894120
H	2.340639	1.552124	0.032362
O	0.156341	2.150787	2.160302
H	-0.230325	3.012002	1.995802
H	-0.609398	1.534042	2.255703

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	0.979669
O1	H3	0.970677
H4	O11	0.972014
O5	H6	0.983570
O5	H9	0.957990
O7	H10	0.958653
O7	H8	1.003372
O11	H12	0.964577
O13	H14	0.980817
O13	H15	0.958051
O16	H17	0.991265
O16	H18	0.958156
O19	H20	0.958260
O19	H21	0.987842

Total SCF energy

	Value	Units
Total Energy	-533.96621565	Eh
Nuclear Repulsion	385.72724005	Eh
Electronic Energy	-919.69345569	Eh
One Electron Energy	-1504.63437662	Eh
Two Electron Energy	584.94092093	Eh
Potential Energy	-1064.74800898	Eh
Kinetic Energy	530.78179333	Eh
Virial Ratio	2.00599949

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65881	0.05014	-0.60866
y	-0.17018	0.11053	-0.05965
z	0.26972	0.05315	0.32286
μ [Debye]			1.75784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96621565	Eh
Dispersion correction	-0.00719953	Eh
Final Single Point Energy	-533.91588274	Eh
Nuclear Repulsion	385.72724005	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF45_orca
O	-0.444070	0.493033	-1.914363
H	0.082252	-0.188518	-2.381238
H	0.214474	0.955355	-1.371425
H	1.488819	-0.791883	0.204453
O	-1.889561	0.443323	2.233349
H	-1.867180	-0.042413	1.378443
O	-1.657835	-0.906989	-0.080901
H	-1.263002	-0.341712	-0.809523
H	-1.788116	-0.224704	2.912930
H	-2.455704	-1.295323	-0.443870
O	1.269349	-1.727529	0.058851
H	0.315349	-1.763153	0.197518
O	1.203509	-1.579170	-2.673378
H	1.354465	-1.759627	-1.720975
H	0.829844	-2.383040	-3.036481
O	1.482045	1.138144	0.109680
H	1.033792	1.552301	0.890900
H	2.342443	1.552461	0.030958
O	0.156822	2.145623	2.157689
H	-0.227303	3.008854	1.996438
H	-0.610343	1.530782	2.255985

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	0.979540
O1	H3	0.970672
H4	O11	0.972008
O5	H6	0.983516
O5	H9	0.958322
O7	H10	0.958720
O7	H8	1.003156
O11	H12	0.964683
O13	H14	0.981032
O13	H15	0.957954
O16	H17	0.991343
O16	H18	0.958196
O19	H20	0.958500
O19	H21	0.988045

Total SCF energy

	Value	Units
Total Energy	-533.96624533	Eh
Nuclear Repulsion	385.71610647	Eh
Electronic Energy	-919.68235179	Eh
One Electron Energy	-1504.61672292	Eh
Two Electron Energy	584.93437113	Eh
Potential Energy	-1064.74588892	Eh
Kinetic Energy	530.77964359	Eh
Virial Ratio	2.00600362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65817	0.04628	-0.61189
y	-0.16938	0.11270	-0.05668
z	0.26823	0.05732	0.32555
μ [Debye]			1.76760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96624533	Eh
Dispersion correction	-0.00719801	Eh
Final Single Point Energy	-533.91589073	Eh
Nuclear Repulsion	385.71610647	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF45_orca
O	-0.445007	0.492939	-1.914444
H	0.080938	-0.187777	-2.382716
H	0.214235	0.955864	-1.372817
H	1.490289	-0.790958	0.204047
O	-1.895318	0.445739	2.237048
H	-1.872782	-0.039926	1.381578
O	-1.656896	-0.906374	-0.078057
H	-1.263508	-0.337411	-0.804517
H	-1.794664	-0.222514	2.917207
H	-2.452256	-1.297828	-0.443330
O	1.269687	-1.726043	0.057037
H	0.315817	-1.760817	0.197879
O	1.204315	-1.579185	-2.674332
H	1.354957	-1.760363	-1.721826
H	0.836361	-2.384623	-3.039338
O	1.483848	1.137410	0.106725
H	1.033882	1.550538	0.887749
H	2.343996	1.552693	0.029352
O	0.157691	2.140735	2.155985
H	-0.224106	3.005844	1.997002
H	-0.611432	1.527870	2.254787

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	0.979424
O1	H3	0.970700
H4	O11	0.971937
O5	H6	0.983975
O5	H9	0.958806
O7	H10	0.958779
O7	H8	1.003104
O11	H12	0.964839
O13	H14	0.981217
O13	H15	0.957784
O16	H17	0.991535
O16	H18	0.958280
O19	H20	0.958884
O19	H21	0.988390

Total SCF energy

	Value	Units
Total Energy	-533.96625779	Eh
Nuclear Repulsion	385.66460661	Eh
Electronic Energy	-919.63086440	Eh
One Electron Energy	-1504.52078044	Eh
Two Electron Energy	584.88991604	Eh
Potential Energy	-1064.74146356	Eh
Kinetic Energy	530.77520577	Eh
Virial Ratio	2.00601206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65333	0.04347	-0.60986
y	-0.16635	0.11276	-0.05358
z	0.27063	0.05915	0.32977
μ [Debye]			1.76750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96625779	Eh
Dispersion correction	-0.00719582	Eh
Final Single Point Energy	-533.91589428	Eh
Nuclear Repulsion	385.66460661	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF45_orca
O	-0.445007	0.492939	-1.914444
H	0.080938	-0.187777	-2.382716
H	0.214235	0.955864	-1.372817
H	1.490289	-0.790958	0.204047
O	-1.895318	0.445739	2.237048
H	-1.872782	-0.039926	1.381578
O	-1.656896	-0.906374	-0.078057
H	-1.263508	-0.337411	-0.804517
H	-1.794664	-0.222514	2.917207
H	-2.452256	-1.297828	-0.443330
O	1.269687	-1.726043	0.057037
H	0.315817	-1.760817	0.197879
O	1.204315	-1.579185	-2.674332
H	1.354957	-1.760363	-1.721826
H	0.836361	-2.384623	-3.039338
O	1.483848	1.137410	0.106725
H	1.033882	1.550538	0.887749
H	2.343996	1.552693	0.029352
O	0.157691	2.140735	2.155985
H	-0.224106	3.005844	1.997002
H	-0.611432	1.527870	2.254787

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	0.979424
O1	H3	0.970700
H4	O11	0.971937
O5	H6	0.983975
O5	H9	0.958806
O7	H10	0.958779
O7	H8	1.003104
O11	H12	0.964839
O13	H14	0.981217
O13	H15	0.957784
O16	H17	0.991535
O16	H18	0.958280
O19	H20	0.958884
O19	H21	0.988390

Total SCF energy

	Value	Units
Total Energy	-533.96626755	Eh
Nuclear Repulsion	385.66460661	Eh
Electronic Energy	-919.63087416	Eh
One Electron Energy	-1504.52139066	Eh
Two Electron Energy	584.89051650	Eh
Potential Energy	-1064.74209554	Eh
Kinetic Energy	530.77582798	Eh
Virial Ratio	2.00601090

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65333	0.04347	-0.60986
y	-0.16635	0.11274	-0.05361
z	0.27063	0.05913	0.32976
μ [Debye]			1.76750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96626755	Eh
Dispersion correction	-0.00719582	Eh
Final Single Point Energy	-533.91590404	Eh
Nuclear Repulsion	385.66460661	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