/7H2O/7H2O-solo/gas CONF31

Title:	/7H2O/7H2O-solo/gas CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496241
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 CONF31_orca
O	-0.759142	1.857426	-0.655906
H	-0.242552	2.167521	0.120280
H	-0.093292	1.504318	-1.275329
H	1.597614	-0.052151	-1.393935
O	-0.699301	-2.077770	-1.312412
H	-1.278692	-1.455641	-0.809253
O	-1.946557	-0.253311	0.163811
H	-2.892776	-0.106868	0.207805
H	-1.207659	-2.875288	-1.463846
H	-1.531727	0.611441	-0.170344
O	1.108885	0.341634	-2.126751
H	0.543600	-0.376533	-2.427718
O	1.556016	-1.655300	0.123767
H	2.189634	-2.370790	0.192029
H	0.786337	-2.000758	-0.373309
O	0.168443	-0.316795	2.223152
H	0.775473	-0.810782	1.648619
H	-0.684885	-0.391535	1.774185
O	0.677721	2.274358	1.611776
H	0.317283	2.834409	2.300192
H	0.575492	1.351172	1.935576

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	0.975565
O1	H2	0.982593
H4	O11	0.964853
O5	H6	0.987880
O5	H9	0.957807
O7	H8	0.958494
O7	H10	1.015647
O11	H12	0.962233
O13	H14	0.958153
O13	H15	0.979199
O16	H17	0.970874
O16	H18	0.967123
O19	H21	0.983651
O19	H20	0.957857

Total SCF energy

	Value	Units
Total Energy	-533.96638780	Eh
Nuclear Repulsion	394.96057804	Eh
Electronic Energy	-928.92696584	Eh
One Electron Energy	-1523.15307399	Eh
Two Electron Energy	594.22610815	Eh
Potential Energy	-1064.73038724	Eh
Kinetic Energy	530.76399943	Eh
Virial Ratio	2.00603354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13058	0.20932	-0.92126
y	-1.92439	0.18875	-1.73564
z	0.17486	-0.12017	0.05469
μ [Debye]			4.99653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9663878	Eh
Dispersion correction	-0.00752965	Eh
Final Single Point Energy	-533.91571988	Eh
Nuclear Repulsion	394.96057804	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF31_orca
O	-0.756058	1.856071	-0.656535
H	-0.243080	2.166706	0.121921
H	-0.087753	1.504752	-1.274217
H	1.594788	-0.057158	-1.395517
O	-0.699169	-2.073198	-1.317972
H	-1.277715	-1.460913	-0.801925
O	-1.948008	-0.252994	0.159503
H	-2.894236	-0.105121	0.202911
H	-1.199431	-2.877839	-1.459652
H	-1.530663	0.615542	-0.161363
O	1.106894	0.339207	-2.127375
H	0.544123	-0.377981	-2.433893
O	1.559005	-1.647120	0.113146
H	2.187957	-2.365749	0.190234
H	0.777581	-1.998788	-0.361886
O	0.169113	-0.316472	2.220767
H	0.773009	-0.816886	1.648036
H	-0.686046	-0.393109	1.775717
O	0.679193	2.273863	1.613366
H	0.316543	2.834900	2.299881
H	0.573859	1.351038	1.937245

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	0.975494
O1	H2	0.982667
H4	O11	0.964760
O5	H6	0.987883
O5	H9	0.958010
O7	H8	0.958696
O7	H10	1.015621
O11	H12	0.961781
O13	H14	0.958097
O13	H15	0.979770
O16	H17	0.971146
O16	H18	0.967078
O19	H21	0.983666
O19	H20	0.957904

Total SCF energy

	Value	Units
Total Energy	-533.96645444	Eh
Nuclear Repulsion	395.10649510	Eh
Electronic Energy	-929.07294954	Eh
One Electron Energy	-1523.45235417	Eh
Two Electron Energy	594.37940463	Eh
Potential Energy	-1064.73099781	Eh
Kinetic Energy	530.76454337	Eh
Virial Ratio	2.00603264

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14284	0.21443	-0.92840
y	-1.94716	0.19140	-1.75576
z	0.23114	-0.12965	0.10149
μ [Debye]			5.05487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96645444	Eh
Dispersion correction	-0.00753416	Eh
Final Single Point Energy	-533.9156942	Eh
Nuclear Repulsion	395.1064951	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF31_orca
O	-0.755462	1.855734	-0.655512
H	-0.241502	2.165753	0.122460
H	-0.088092	1.504323	-1.274233
H	1.594715	-0.056980	-1.397295
O	-0.699619	-2.074683	-1.315166
H	-1.278977	-1.457736	-0.805755
O	-1.947564	-0.252933	0.161338
H	-2.893925	-0.105058	0.202313
H	-1.201144	-2.878735	-1.455444
H	-1.530347	0.612940	-0.166721
O	1.106683	0.339980	-2.128709
H	0.543465	-0.376761	-2.435316
O	1.557219	-1.648669	0.117305
H	2.189043	-2.365087	0.190203
H	0.781004	-1.997644	-0.367483
O	0.168084	-0.316773	2.222147
H	0.773204	-0.814707	1.648608
H	-0.686497	-0.392948	1.776017
O	0.679240	2.273662	1.614559
H	0.315962	2.834425	2.300962
H	0.574417	1.350651	1.938111

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	0.975545
O1	H2	0.982602
H4	O11	0.964738
O5	H6	0.987815
O5	H9	0.957969
O7	H8	0.958721
O7	H10	1.015593
O11	H12	0.961738
O13	H14	0.958003
O13	H15	0.979445
O16	H17	0.971110
O16	H18	0.967028
O19	H21	0.983678
O19	H20	0.957901

Total SCF energy

	Value	Units
Total Energy	-533.96646454	Eh
Nuclear Repulsion	395.07703447	Eh
Electronic Energy	-929.04349901	Eh
One Electron Energy	-1523.39097922	Eh
Two Electron Energy	594.34748021	Eh
Potential Energy	-1064.73153144	Eh
Kinetic Energy	530.76506690	Eh
Virial Ratio	2.00603167

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13687	0.21261	-0.92426
y	-1.93957	0.19064	-1.74893
z	0.20352	-0.12554	0.07798
μ [Debye]			5.03192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96646454	Eh
Dispersion correction	-0.00753293	Eh
Final Single Point Energy	-533.91573463	Eh
Nuclear Repulsion	395.07703447	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF31_orca
O	-0.752393	1.854246	-0.653867
H	-0.235845	2.163442	0.122633
H	-0.087734	1.500759	-1.274449
H	1.592526	-0.058819	-1.400300
O	-0.700420	-2.077503	-1.312250
H	-1.279987	-1.454599	-0.809999
O	-1.948245	-0.253163	0.160832
H	-2.894475	-0.103708	0.197941
H	-1.201701	-2.883135	-1.444070
H	-1.528630	0.611707	-0.167412
O	1.108174	0.340571	-2.132937
H	0.541858	-0.373209	-2.440960
O	1.555500	-1.646630	0.119025
H	2.189449	-2.361437	0.189458
H	0.783200	-1.993524	-0.373534
O	0.165959	-0.318618	2.224831
H	0.772936	-0.809940	1.647649
H	-0.687870	-0.392169	1.776895
O	0.679113	2.272495	1.618119
H	0.313716	2.832822	2.303739
H	0.574764	1.349158	1.941046

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	0.975626
O1	H2	0.982536
H4	O11	0.964814
O5	H6	0.988010
O5	H9	0.957968
O7	H8	0.958679
O7	H10	1.015786
O11	H12	0.961808
O13	H14	0.958019
O13	H15	0.979488
O16	H17	0.971060
O16	H18	0.966996
O19	H21	0.983729
O19	H20	0.957891

Total SCF energy

	Value	Units
Total Energy	-533.96643988	Eh
Nuclear Repulsion	395.01779873	Eh
Electronic Energy	-928.98423861	Eh
One Electron Energy	-1523.26258617	Eh
Two Electron Energy	594.27834756	Eh
Potential Energy	-1064.73088855	Eh
Kinetic Energy	530.76444867	Eh
Virial Ratio	2.00603279

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13465	0.21179	-0.92286
y	-1.92729	0.18947	-1.73782
z	0.18406	-0.12200	0.06206
μ [Debye]			5.00388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96643988	Eh
Dispersion correction	-0.00753282	Eh
Final Single Point Energy	-533.91574599	Eh
Nuclear Repulsion	395.01779873	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF31_orca
O	-0.749248	1.853281	-0.652512
H	-0.234124	2.162155	0.125056
H	-0.083791	1.501525	-1.273235
H	1.592365	-0.061890	-1.404666
O	-0.701612	-2.077888	-1.310871
H	-1.280828	-1.456315	-0.806448
O	-1.948199	-0.252124	0.161120
H	-2.894531	-0.102119	0.194224
H	-1.199905	-2.886541	-1.435812
H	-1.527856	0.609736	-0.173894
O	1.106858	0.340821	-2.134842
H	0.542593	-0.372460	-2.447733
O	1.554277	-1.641848	0.116425
H	2.189304	-2.355678	0.187213
H	0.781388	-1.990583	-0.374126
O	0.164960	-0.318946	2.225056
H	0.770965	-0.811502	1.647908
H	-0.689712	-0.393929	1.779061
O	0.680021	2.271621	1.620979
H	0.312857	2.832697	2.305051
H	0.574104	1.348736	1.944437

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	0.975634
O1	H2	0.982531
H4	O11	0.964909
O5	H6	0.988072
O5	H9	0.958032
O7	H8	0.958719
O7	H10	1.015739
O11	H12	0.961803
O13	H14	0.958031
O13	H15	0.979599
O16	H17	0.971058
O16	H18	0.966953
O19	H21	0.983646
O19	H20	0.957899

Total SCF energy

	Value	Units
Total Energy	-533.96646528	Eh
Nuclear Repulsion	395.08360733	Eh
Electronic Energy	-929.05007261	Eh
One Electron Energy	-1523.40314825	Eh
Two Electron Energy	594.35307564	Eh
Potential Energy	-1064.73167327	Eh
Kinetic Energy	530.76520799	Eh
Virial Ratio	2.00603140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13308	0.21242	-0.92066
y	-1.93607	0.19145	-1.74462
z	0.18006	-0.12103	0.05903
μ [Debye]			5.01631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96646528	Eh
Dispersion correction	-0.00753319	Eh
Final Single Point Energy	-533.91574813	Eh
Nuclear Repulsion	395.08360733	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF31_orca
O	-0.749248	1.853281	-0.652512
H	-0.234124	2.162155	0.125056
H	-0.083791	1.501525	-1.273235
H	1.592365	-0.061890	-1.404666
O	-0.701612	-2.077888	-1.310871
H	-1.280828	-1.456315	-0.806448
O	-1.948199	-0.252124	0.161120
H	-2.894531	-0.102119	0.194224
H	-1.199905	-2.886541	-1.435812
H	-1.527856	0.609736	-0.173894
O	1.106858	0.340821	-2.134842
H	0.542593	-0.372460	-2.447733
O	1.554277	-1.641848	0.116425
H	2.189304	-2.355678	0.187213
H	0.781388	-1.990583	-0.374126
O	0.164960	-0.318946	2.225056
H	0.770965	-0.811502	1.647908
H	-0.689712	-0.393929	1.779061
O	0.680021	2.271621	1.620979
H	0.312857	2.832697	2.305051
H	0.574104	1.348736	1.944437

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	0.975634
O1	H2	0.982531
H4	O11	0.964909
O5	H6	0.988072
O5	H9	0.958032
O7	H8	0.958719
O7	H10	1.015739
O11	H12	0.961803
O13	H14	0.958031
O13	H15	0.979599
O16	H17	0.971058
O16	H18	0.966953
O19	H21	0.983646
O19	H20	0.957899

Total SCF energy

	Value	Units
Total Energy	-533.96646405	Eh
Nuclear Repulsion	395.08360733	Eh
Electronic Energy	-929.05007138	Eh
One Electron Energy	-1523.40291938	Eh
Two Electron Energy	594.35284799	Eh
Potential Energy	-1064.73159975	Eh
Kinetic Energy	530.76513570	Eh
Virial Ratio	2.00603153

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13308	0.21245	-0.92063
y	-1.93607	0.19151	-1.74456
z	0.18006	-0.12100	0.05906
μ [Debye]			5.01613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96646405	Eh
Dispersion correction	-0.00753319	Eh
Final Single Point Energy	-533.9157469	Eh
Nuclear Repulsion	395.08360733	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