/7H2O/7H2O-solo/gas CONF67

Title:	/7H2O/7H2O-solo/gas CONF67_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496307
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF67_orca
O	0.732797	2.016424	-1.691803
H	1.218187	1.930303	-0.841337
H	1.168916	1.379422	-2.263756
H	-1.234003	1.498772	2.252762
O	-1.553835	0.921228	-0.770957
H	-0.797501	1.382407	-1.207243
O	-1.285003	-1.839492	1.870405
H	-2.213987	-1.951566	2.081670
H	-1.463381	-0.005541	-1.027076
H	-1.103320	-0.879880	1.990760
O	-0.836971	0.802908	1.726101
H	-1.165474	0.922904	0.785581
O	-0.722667	-1.955836	-0.725146
H	-1.035114	-2.763408	-1.135680
H	-0.935364	-2.017283	0.239755
O	1.852993	-1.027233	-1.032333
H	2.465249	-1.758421	-0.943771
H	0.959015	-1.410857	-0.955402
O	1.897586	1.233927	0.649557
H	2.027457	0.371569	0.219986
H	1.117729	1.116561	1.208822

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	0.983012
O1	H3	0.960782
H4	O11	0.958766
O5	H6	0.987458
O5	H9	0.965753
O7	H10	0.984047
O7	H8	0.959273
O11	H12	1.003440
O13	H15	0.989975
O13	H14	0.958297
O16	H17	0.957777
O16	H18	0.975850
O19	H21	0.966814
O19	H20	0.972141

Total SCF energy

	Value	Units
Total Energy	-533.96572797	Eh
Nuclear Repulsion	393.39078774	Eh
Electronic Energy	-927.35651571	Eh
One Electron Energy	-1519.92407383	Eh
Two Electron Energy	592.56755812	Eh
Potential Energy	-1064.73615759	Eh
Kinetic Energy	530.77042963	Eh
Virial Ratio	2.00602011

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96669	-0.00437	-0.97106
y	-2.07163	0.17757	-1.89406
z	0.29418	0.02059	0.31477
μ [Debye]			5.46901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96572797	Eh
Dispersion correction	-0.00747438	Eh
Final Single Point Energy	-533.91497704	Eh
Nuclear Repulsion	393.39078774	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF67_orca
O	0.732401	2.017831	-1.692060
H	1.217958	1.931492	-0.841754
H	1.167554	1.381351	-2.264432
H	-1.234620	1.496855	2.253326
O	-1.553246	0.922955	-0.770671
H	-0.796975	1.380826	-1.210344
O	-1.283930	-1.840153	1.871055
H	-2.212313	-1.951106	2.082495
H	-1.466591	-0.004547	-1.025672
H	-1.100258	-0.881330	1.994335
O	-0.837140	0.802064	1.725745
H	-1.167411	0.922158	0.785754
O	-0.719539	-1.957779	-0.724333
H	-1.036402	-2.761457	-1.138837
H	-0.947128	-2.016294	0.237330
O	1.856772	-1.029897	-1.030910
H	2.467289	-1.762027	-0.941158
H	0.961892	-1.411561	-0.955939
O	1.899109	1.235127	0.649590
H	2.027999	0.372707	0.220397
H	1.117883	1.119689	1.206984

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	0.982975
O1	H3	0.960247
H4	O11	0.958680
O5	H6	0.987372
O5	H9	0.965813
O7	H10	0.984010
O7	H8	0.958599
O11	H12	1.003536
O13	H15	0.989958
O13	H14	0.958183
O16	H17	0.957497
O16	H18	0.975755
O19	H21	0.966606
O19	H20	0.971899

Total SCF energy

	Value	Units
Total Energy	-533.96564362	Eh
Nuclear Repulsion	393.26343058	Eh
Electronic Energy	-927.22907420	Eh
One Electron Energy	-1519.66820808	Eh
Two Electron Energy	592.43913388	Eh
Potential Energy	-1064.73945876	Eh
Kinetic Energy	530.77381514	Eh
Virial Ratio	2.00601354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99049	0.00077	-0.98972
y	-2.06720	0.17857	-1.88863
z	0.28771	0.02191	0.30962
μ [Debye]			5.47657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96564362	Eh
Dispersion correction	-0.0074677	Eh
Final Single Point Energy	-533.91498152	Eh
Nuclear Repulsion	393.26343058	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF67_orca
O	0.731514	2.017596	-1.692689
H	1.217739	1.932094	-0.842708
H	1.167127	1.381966	-2.265472
H	-1.235162	1.496187	2.253609
O	-1.553762	0.922686	-0.770376
H	-0.797902	1.382374	-1.208949
O	-1.285594	-1.841091	1.870387
H	-2.214013	-1.950577	2.081832
H	-1.465207	-0.004416	-1.026040
H	-1.100117	-0.882714	1.994379
O	-0.837872	0.801317	1.726028
H	-1.166291	0.922907	0.785523
O	-0.723044	-1.955163	-0.725487
H	-1.037722	-2.760492	-1.138345
H	-0.939551	-2.017351	0.238368
O	1.856925	-1.031301	-1.031278
H	2.467550	-1.763033	-0.939273
H	0.962184	-1.412731	-0.954023
O	1.899130	1.235728	0.648681
H	2.029071	0.373118	0.220292
H	1.118303	1.119802	1.206440

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	0.982951
O1	H3	0.960138
H4	O11	0.958658
O5	H6	0.987413
O5	H9	0.965776
O7	H10	0.984003
O7	H8	0.958466
O11	H12	1.003590
O13	H15	0.989828
O13	H14	0.958138
O16	H17	0.957476
O16	H18	0.975714
O19	H21	0.966553
O19	H20	0.971853

Total SCF energy

	Value	Units
Total Energy	-533.96564486	Eh
Nuclear Repulsion	393.24044250	Eh
Electronic Energy	-927.20608736	Eh
One Electron Energy	-1519.62285077	Eh
Two Electron Energy	592.41676341	Eh
Potential Energy	-1064.74071754	Eh
Kinetic Energy	530.77507268	Eh
Virial Ratio	2.00601116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97268	-0.00203	-0.97472
y	-2.06626	0.17762	-1.88863
z	0.29557	0.01915	0.31472
μ [Debye]			5.46106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96564486	Eh
Dispersion correction	-0.00746711	Eh
Final Single Point Energy	-533.91499014	Eh
Nuclear Repulsion	393.2404425	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF67_orca
O	0.730807	2.017715	-1.693730
H	1.217975	1.932086	-0.844399
H	1.166408	1.382751	-2.267674
H	-1.234932	1.495962	2.253825
O	-1.554445	0.922685	-0.769853
H	-0.798592	1.384091	-1.206673
O	-1.285205	-1.841822	1.871100
H	-2.214030	-1.952344	2.081873
H	-1.463894	-0.004107	-1.025955
H	-1.102097	-0.882711	1.991971
O	-0.836374	0.801896	1.726061
H	-1.167864	0.920936	0.786248
O	-0.723643	-1.954224	-0.725683
H	-1.039250	-2.759131	-1.138842
H	-0.939210	-2.016803	0.238372
O	1.858213	-1.032541	-1.029129
H	2.467875	-1.765135	-0.936099
H	0.962908	-1.413052	-0.955101
O	1.898616	1.237139	0.647637
H	2.031106	0.374376	0.220291
H	1.118930	1.119140	1.206656

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	0.982867
O1	H3	0.960385
H4	O11	0.958703
O5	H6	0.987431
O5	H9	0.965780
O7	H10	0.983886
O7	H8	0.958831
O11	H12	1.003646
O13	H15	0.989842
O13	H14	0.958219
O16	H17	0.957620
O16	H18	0.975623
O19	H21	0.966611
O19	H20	0.971874

Total SCF energy

	Value	Units
Total Energy	-533.96564240	Eh
Nuclear Repulsion	393.20144321	Eh
Electronic Energy	-927.16708561	Eh
One Electron Energy	-1519.54600346	Eh
Two Electron Energy	592.37891786	Eh
Potential Energy	-1064.73866112	Eh
Kinetic Energy	530.77301872	Eh
Virial Ratio	2.00601505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97436	-0.00119	-0.97555
y	-2.06895	0.17849	-1.89046
z	0.29273	0.01965	0.31238
μ [Debye]			5.46522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9656424	Eh
Dispersion correction	-0.00746551	Eh
Final Single Point Energy	-533.91499144	Eh
Nuclear Repulsion	393.20144321	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF67_orca
O	0.730807	2.017715	-1.693730
H	1.217975	1.932086	-0.844399
H	1.166408	1.382751	-2.267674
H	-1.234932	1.495962	2.253825
O	-1.554445	0.922685	-0.769853
H	-0.798592	1.384091	-1.206673
O	-1.285205	-1.841822	1.871100
H	-2.214030	-1.952344	2.081873
H	-1.463894	-0.004107	-1.025955
H	-1.102097	-0.882711	1.991971
O	-0.836374	0.801896	1.726061
H	-1.167864	0.920936	0.786248
O	-0.723643	-1.954224	-0.725683
H	-1.039250	-2.759131	-1.138842
H	-0.939210	-2.016803	0.238372
O	1.858213	-1.032541	-1.029129
H	2.467875	-1.765135	-0.936099
H	0.962908	-1.413052	-0.955101
O	1.898616	1.237139	0.647637
H	2.031106	0.374376	0.220291
H	1.118930	1.119140	1.206656

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	0.982867
O1	H3	0.960385
H4	O11	0.958703
O5	H6	0.987431
O5	H9	0.965780
O7	H10	0.983886
O7	H8	0.958831
O11	H12	1.003646
O13	H15	0.989842
O13	H14	0.958219
O16	H17	0.957620
O16	H18	0.975623
O19	H21	0.966611
O19	H20	0.971874

Total SCF energy

	Value	Units
Total Energy	-533.96563483	Eh
Nuclear Repulsion	393.20144321	Eh
Electronic Energy	-927.16707804	Eh
One Electron Energy	-1519.54556467	Eh
Two Electron Energy	592.37848662	Eh
Potential Energy	-1064.73817873	Eh
Kinetic Energy	530.77254390	Eh
Virial Ratio	2.00601593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97436	-0.00116	-0.97552
y	-2.06895	0.17849	-1.89045
z	0.29273	0.01967	0.31240
μ [Debye]			5.46519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96563483	Eh
Dispersion correction	-0.00746551	Eh
Final Single Point Energy	-533.91498387	Eh
Nuclear Repulsion	393.20144321	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