/7H2O/7H2O-solo/gas CONF48

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF48_orca
O	-0.404568	0.774922	-1.671650
H	0.061672	-0.071835	-1.694310
H	0.264376	1.446447	-1.400782
H	2.226751	2.578369	-1.322782
O	-2.095525	-2.423617	-0.200518
H	-2.280767	-1.472544	-0.050135
O	-2.021164	0.247770	0.275138
H	-1.458857	0.541109	-0.505113
H	-2.105977	-2.819038	0.674239
H	-2.728326	0.887736	0.371344
O	1.434739	2.524339	-0.786279
H	1.730465	2.190709	0.093667
O	0.460924	-1.938585	-0.888295
H	0.951440	-2.669293	-1.266655
H	-0.459983	-2.254501	-0.739468
O	0.430095	-0.580117	1.642314
H	0.644488	-1.129943	0.871872
H	-0.433143	-0.200452	1.421413
O	2.173261	1.454743	1.545610
H	1.569256	0.680464	1.642173
H	2.033999	1.994827	2.324790

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	0.985800
O1	H2	0.966897
H4	O11	0.958143
O5	H6	0.980546
O5	H9	0.960035
O7	H10	0.958588
O7	H8	1.005499
O11	H12	0.986442
O13	H14	0.957965
O13	H15	0.984897
O16	H17	0.970492
O16	H18	0.968567
O19	H21	0.958231
O19	H20	0.986739

Total SCF energy

	Value	Units
Total Energy	-533.96666382	Eh
Nuclear Repulsion	387.03084490	Eh
Electronic Energy	-920.99750871	Eh
One Electron Energy	-1507.34198945	Eh
Two Electron Energy	586.34448073	Eh
Potential Energy	-1064.74038793	Eh
Kinetic Energy	530.77372411	Eh
Virial Ratio	2.00601563

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04983	-0.04762	0.00221
y	-0.34697	-0.02014	-0.36711
z	0.48911	-0.06594	0.42316
μ [Debye]			1.42396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96666382	Eh
Dispersion correction	-0.00725486	Eh
Final Single Point Energy	-533.91578816	Eh
Nuclear Repulsion	387.0308449	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF48_orca
O	-0.404831	0.774327	-1.672837
H	0.061531	-0.071910	-1.695281
H	0.263469	1.445709	-1.400669
H	2.225361	2.581159	-1.321924
O	-2.095350	-2.424214	-0.199379
H	-2.279241	-1.473319	-0.047881
O	-2.020725	0.249566	0.274632
H	-1.460487	0.540654	-0.507501
H	-2.106095	-2.820143	0.674022
H	-2.729137	0.887925	0.368484
O	1.433922	2.524857	-0.785071
H	1.730989	2.190756	0.093873
O	0.460289	-1.938939	-0.888699
H	0.951179	-2.670010	-1.265869
H	-0.460448	-2.255109	-0.739677
O	0.429866	-0.575826	1.641620
H	0.643543	-1.129201	0.873505
H	-0.434687	-0.198999	1.421380
O	2.174648	1.455670	1.545972
H	1.575965	0.676949	1.640479
H	2.033396	1.991611	2.327395

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	0.985624
O1	H2	0.966496
H4	O11	0.957996
O5	H6	0.980290
O5	H9	0.959012
O7	H10	0.958206
O7	H8	1.005152
O11	H12	0.986111
O13	H14	0.957964
O13	H15	0.984849
O16	H17	0.970506
O16	H18	0.968481
O19	H21	0.958022
O19	H20	0.986792

Total SCF energy

	Value	Units
Total Energy	-533.96663662	Eh
Nuclear Repulsion	387.02221012	Eh
Electronic Energy	-920.98884674	Eh
One Electron Energy	-1507.32456295	Eh
Two Electron Energy	586.33571621	Eh
Potential Energy	-1064.74557996	Eh
Kinetic Energy	530.77894334	Eh
Virial Ratio	2.00600569

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04969	-0.04940	0.00029
y	-0.36192	-0.01821	-0.38014
z	0.48931	-0.06525	0.42406
μ [Debye]			1.44755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96663662	Eh
Dispersion correction	-0.00725335	Eh
Final Single Point Energy	-533.91578746	Eh
Nuclear Repulsion	387.02221012	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF48_orca
O	-0.405234	0.773766	-1.674088
H	0.061060	-0.072398	-1.696312
H	0.262941	1.444935	-1.401466
H	2.224618	2.583187	-1.320167
O	-2.095127	-2.425133	-0.198540
H	-2.279424	-1.474367	-0.047668
O	-2.021423	0.249419	0.273632
H	-1.458765	0.542266	-0.505928
H	-2.106656	-2.820887	0.674704
H	-2.729991	0.887620	0.366649
O	1.433084	2.524706	-0.783735
H	1.730357	2.190764	0.095110
O	0.460085	-1.939938	-0.889305
H	0.950959	-2.671391	-1.265729
H	-0.460563	-2.256042	-0.739877
O	0.429583	-0.575294	1.640991
H	0.643408	-1.127796	0.872454
H	-0.433625	-0.195803	1.419997
O	2.176616	1.454077	1.546523
H	1.573826	0.678724	1.641824
H	2.037429	1.991097	2.327503

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	0.985519
O1	H2	0.966394
H4	O11	0.957969
O5	H6	0.980145
O5	H9	0.958806
O7	H10	0.958134
O7	H8	1.005016
O11	H12	0.986031
O13	H14	0.957954
O13	H15	0.984806
O16	H17	0.970376
O16	H18	0.968494
O19	H21	0.957963
O19	H20	0.986717

Total SCF energy

	Value	Units
Total Energy	-533.96661555	Eh
Nuclear Repulsion	386.98638923	Eh
Electronic Energy	-920.95300478	Eh
One Electron Energy	-1507.25037144	Eh
Two Electron Energy	586.29736666	Eh
Potential Energy	-1064.74725105	Eh
Kinetic Energy	530.78063551	Eh
Virial Ratio	2.00600244

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05028	-0.04995	0.00033
y	-0.35234	-0.02095	-0.37329
z	0.49121	-0.06605	0.42515
μ [Debye]			1.43808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96661555	Eh
Dispersion correction	-0.00725245	Eh
Final Single Point Energy	-533.91579055	Eh
Nuclear Repulsion	386.98638923	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF48_orca
O	-0.405234	0.773766	-1.674088
H	0.061060	-0.072398	-1.696312
H	0.262941	1.444935	-1.401466
H	2.224618	2.583187	-1.320167
O	-2.095127	-2.425133	-0.198540
H	-2.279424	-1.474367	-0.047668
O	-2.021423	0.249419	0.273632
H	-1.458765	0.542266	-0.505928
H	-2.106656	-2.820887	0.674704
H	-2.729991	0.887620	0.366649
O	1.433084	2.524706	-0.783735
H	1.730357	2.190764	0.095110
O	0.460085	-1.939938	-0.889305
H	0.950959	-2.671391	-1.265729
H	-0.460563	-2.256042	-0.739877
O	0.429583	-0.575294	1.640991
H	0.643408	-1.127796	0.872454
H	-0.433625	-0.195803	1.419997
O	2.176616	1.454077	1.546523
H	1.573826	0.678724	1.641824
H	2.037429	1.991097	2.327503

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	0.985519
O1	H2	0.966394
H4	O11	0.957969
O5	H6	0.980145
O5	H9	0.958806
O7	H10	0.958134
O7	H8	1.005016
O11	H12	0.986031
O13	H14	0.957954
O13	H15	0.984806
O16	H17	0.970376
O16	H18	0.968494
O19	H21	0.957963
O19	H20	0.986717

Total SCF energy

	Value	Units
Total Energy	-533.96661908	Eh
Nuclear Repulsion	386.98638923	Eh
Electronic Energy	-920.95300831	Eh
One Electron Energy	-1507.25059089	Eh
Two Electron Energy	586.29758258	Eh
Potential Energy	-1064.74747604	Eh
Kinetic Energy	530.78085696	Eh
Virial Ratio	2.00600203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05028	-0.04991	0.00037
y	-0.35234	-0.02102	-0.37336
z	0.49121	-0.06608	0.42513
μ [Debye]			1.43815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96661908	Eh
Dispersion correction	-0.00725245	Eh
Final Single Point Energy	-533.91579408	Eh
Nuclear Repulsion	386.98638923	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/gas CONF48_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496275
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 )

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