/7H2O/7H2O-solo/gas CONF44

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF44_orca
O	-1.021298	3.078140	-0.668837
H	-0.114468	2.711956	-0.754413
H	-1.233214	3.458914	-1.521330
H	0.000991	0.997590	2.524558
O	-1.881481	0.588840	0.106900
H	-1.791674	1.519164	-0.185687
O	0.555586	-2.217485	1.987626
H	-0.274846	-2.574929	2.306709
H	-1.494106	0.074223	-0.619145
H	0.447462	-1.239751	2.003016
O	0.139086	0.425603	1.767388
H	-0.685701	0.492555	1.205911
O	0.987863	-2.733300	-0.584814
H	1.940630	-2.791759	-0.674818
H	0.821844	-2.617254	0.383212
O	-0.085979	-0.650607	-1.786340
H	-0.283431	-0.892765	-2.692192
H	0.321959	-1.451622	-1.364931
O	1.296030	1.637723	-0.791694
H	0.948016	0.877449	-1.286408
H	1.284040	1.334259	0.124730

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	0.981710
O1	H3	0.957414
H4	O11	0.958929
O5	H6	0.979375
O5	H9	0.970583
O7	H10	0.983815
O7	H8	0.958748
O11	H12	1.000006
O13	H15	0.988991
O13	H14	0.958793
O16	H17	0.958225
O16	H18	0.992786
O19	H21	0.965436
O19	H20	0.971531

Total SCF energy

	Value	Units
Total Energy	-533.96675207	Eh
Nuclear Repulsion	386.26250205	Eh
Electronic Energy	-920.22925413	Eh
One Electron Energy	-1505.69190432	Eh
Two Electron Energy	585.46265019	Eh
Potential Energy	-1064.74624859	Eh
Kinetic Energy	530.77949651	Eh
Virial Ratio	2.00600486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07667	0.05048	-0.02619
y	-0.29948	-0.10162	-0.40110
z	-0.50878	0.12694	-0.38183
μ [Debye]			1.40918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96675207	Eh
Dispersion correction	-0.00722875	Eh
Final Single Point Energy	-533.91639923	Eh
Nuclear Repulsion	386.26250205	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF44_orca
O	-1.020920	3.079118	-0.668364
H	-0.114192	2.712969	-0.755331
H	-1.234177	3.459555	-1.521178
H	0.000347	0.996594	2.524254
O	-1.881310	0.588990	0.106268
H	-1.791620	1.519261	-0.186593
O	0.556297	-2.217977	1.988572
H	-0.273476	-2.575817	2.308571
H	-1.493874	0.074137	-0.619385
H	0.447555	-1.240350	2.003548
O	0.138243	0.424984	1.766924
H	-0.685725	0.493506	1.204450
O	0.987879	-2.733511	-0.584517
H	1.940298	-2.793803	-0.675780
H	0.823286	-2.617336	0.383790
O	-0.083906	-0.650033	-1.787220
H	-0.284001	-0.892748	-2.692413
H	0.317619	-1.453666	-1.364088
O	1.296544	1.639085	-0.790829
H	0.949266	0.879131	-1.286659
H	1.283174	1.334854	0.125427

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	0.981725
O1	H3	0.957864
H4	O11	0.958802
O5	H6	0.979396
O5	H9	0.970439
O7	H10	0.983770
O7	H8	0.958630
O11	H12	0.999998
O13	H15	0.989043
O13	H14	0.958679
O16	H17	0.958292
O16	H18	0.993020
O19	H21	0.965536
O19	H20	0.971586

Total SCF energy

	Value	Units
Total Energy	-533.96673331	Eh
Nuclear Repulsion	386.21501612	Eh
Electronic Energy	-920.18174944	Eh
One Electron Energy	-1505.59866635	Eh
Two Electron Energy	585.41691692	Eh
Potential Energy	-1064.74530993	Eh
Kinetic Energy	530.77857661	Eh
Virial Ratio	2.00600657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08421	0.05175	-0.03246
y	-0.30384	-0.10081	-0.40464
z	-0.51028	0.12718	-0.38311
μ [Debye]			1.41877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96673331	Eh
Dispersion correction	-0.00722682	Eh
Final Single Point Energy	-533.91639707	Eh
Nuclear Repulsion	386.21501612	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF44_orca
O	-1.021091	3.079953	-0.668335
H	-0.114138	2.714227	-0.755079
H	-1.234355	3.460121	-1.521479
H	-0.000428	0.995922	2.523800
O	-1.881451	0.589515	0.105965
H	-1.791573	1.519813	-0.186747
O	0.557271	-2.218249	1.989394
H	-0.271883	-2.576504	2.310383
H	-1.494416	0.074622	-0.619753
H	0.447868	-1.240716	2.003851
O	0.137760	0.424685	1.766317
H	-0.686182	0.492755	1.203711
O	0.986812	-2.734126	-0.584312
H	1.938989	-2.796492	-0.676343
H	0.823158	-2.617657	0.384123
O	-0.085313	-0.650559	-1.787032
H	-0.283988	-0.893449	-2.692514
H	0.321252	-1.452186	-1.364764
O	1.296209	1.639992	-0.790689
H	0.949981	0.879623	-1.286649
H	1.282824	1.335656	0.125595

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	0.981755
O1	H3	0.958052
H4	O11	0.958743
O5	H6	0.979394
O5	H9	0.970349
O7	H10	0.983742
O7	H8	0.958581
O11	H12	1.000020
O13	H15	0.989047
O13	H14	0.958645
O16	H17	0.958314
O16	H18	0.993082
O19	H21	0.965596
O19	H20	0.971602

Total SCF energy

	Value	Units
Total Energy	-533.96672524	Eh
Nuclear Repulsion	386.18115613	Eh
Electronic Energy	-920.14788137	Eh
One Electron Energy	-1505.53255334	Eh
Two Electron Energy	585.38467197	Eh
Potential Energy	-1064.74479524	Eh
Kinetic Energy	530.77807000	Eh
Virial Ratio	2.00600751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07765	0.05054	-0.02711
y	-0.30522	-0.10042	-0.40563
z	-0.51147	0.12741	-0.38406
μ [Debye]			1.42154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96672524	Eh
Dispersion correction	-0.00722531	Eh
Final Single Point Energy	-533.91639909	Eh
Nuclear Repulsion	386.18115613	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF44_orca
O	-1.021091	3.079953	-0.668335
H	-0.114138	2.714227	-0.755079
H	-1.234355	3.460121	-1.521479
H	-0.000428	0.995922	2.523800
O	-1.881451	0.589515	0.105965
H	-1.791573	1.519813	-0.186747
O	0.557271	-2.218249	1.989394
H	-0.271883	-2.576504	2.310383
H	-1.494416	0.074622	-0.619753
H	0.447868	-1.240716	2.003851
O	0.137760	0.424685	1.766317
H	-0.686182	0.492755	1.203711
O	0.986812	-2.734126	-0.584312
H	1.938989	-2.796492	-0.676343
H	0.823158	-2.617657	0.384123
O	-0.085313	-0.650559	-1.787032
H	-0.283988	-0.893449	-2.692514
H	0.321252	-1.452186	-1.364764
O	1.296209	1.639992	-0.790689
H	0.949981	0.879623	-1.286649
H	1.282824	1.335656	0.125595

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	0.981755
O1	H3	0.958052
H4	O11	0.958743
O5	H6	0.979394
O5	H9	0.970349
O7	H10	0.983742
O7	H8	0.958581
O11	H12	1.000020
O13	H15	0.989047
O13	H14	0.958645
O16	H17	0.958314
O16	H18	0.993082
O19	H21	0.965596
O19	H20	0.971602

Total SCF energy

	Value	Units
Total Energy	-533.96672175	Eh
Nuclear Repulsion	386.18115613	Eh
Electronic Energy	-920.14787788	Eh
One Electron Energy	-1505.53230282	Eh
Two Electron Energy	585.38442494	Eh
Potential Energy	-1064.74457020	Eh
Kinetic Energy	530.77784845	Eh
Virial Ratio	2.00600792

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07765	0.05048	-0.02717
y	-0.30522	-0.10040	-0.40562
z	-0.51147	0.12743	-0.38404
μ [Debye]			1.42149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96672175	Eh
Dispersion correction	-0.00722531	Eh
Final Single Point Energy	-533.91639559	Eh
Nuclear Repulsion	386.18115613	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/gas CONF44_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496267
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