/7H2O/7H2O-solo/water CONF68

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF68_orca
O	-0.865996	-2.029633	-1.399997
H	-0.476099	-2.596619	-2.073848
H	-0.228660	-2.073930	-0.646452
H	2.805632	0.588882	-0.972352
O	-0.342693	-0.531413	2.578781
H	-0.023067	0.340445	2.255465
O	-0.276153	0.494820	-2.044067
H	-0.539599	-0.449943	-1.898677
H	-1.264252	-0.561458	2.300525
H	-0.291603	0.635600	-2.996153
O	1.977665	0.437521	-0.507594
H	1.266284	0.509519	-1.179437
O	-1.792721	1.761936	-0.100484
H	-1.325606	1.376147	-0.870364
H	-2.170510	0.996411	0.349216
O	0.972664	-1.961438	0.594069
H	0.492984	-1.538057	1.336880
H	1.479801	-1.223913	0.209049
O	0.512565	1.841375	1.482960
H	1.150371	1.462180	0.853923
H	-0.300863	1.940410	0.949976

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	0.963103
O1	H3	0.987922
H4	O11	0.961478
O5	H9	0.963120
O5	H6	0.983275
O7	H10	0.962562
O7	H8	0.991524
O11	H12	0.981132
O13	H15	0.964875
O13	H14	0.979666
O16	H17	0.980363
O16	H18	0.974357
O19	H20	0.972766
O19	H21	0.977520

Solvation input


CPCM Dielectric	-0.07073090Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01033942	Eh
Nuclear Repulsion	393.71142346	Eh
Electronic Energy	-927.72176288	Eh
One Electron Energy	-1519.88003174	Eh
Two Electron Energy	592.15826885	Eh
Potential Energy	-1064.66148669	Eh
Kinetic Energy	530.65114727	Eh
Virial Ratio	2.00633032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16993	0.00340	0.17333
y	-0.51662	0.03731	-0.47931
z	-2.98783	-0.39439	-3.38222
μ [Debye]			8.69399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01033942	Eh
Dispersion correction	-0.00762343	Eh
Final Single Point Energy	-533.95832774	Eh
CPCM Dielectric	-0.0707309	Eh
Nuclear Repulsion	393.71142346	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF68_orca
O	-0.864367	-2.031744	-1.397523
H	-0.482737	-2.597439	-2.076505
H	-0.220558	-2.078382	-0.649986
H	2.804091	0.596768	-0.973862
O	-0.342978	-0.530679	2.577732
H	-0.021797	0.341393	2.257017
O	-0.276276	0.493147	-2.043689
H	-0.539033	-0.451086	-1.897130
H	-1.261516	-0.561234	2.291915
H	-0.293996	0.633830	-2.995594
O	1.978261	0.436531	-0.507491
H	1.266083	0.509123	-1.178121
O	-1.788440	1.763499	-0.102638
H	-1.325138	1.369745	-0.868462
H	-2.173503	1.005333	0.349402
O	0.972287	-1.962365	0.595935
H	0.488535	-1.538155	1.335305
H	1.478866	-1.225214	0.210046
O	0.512916	1.841859	1.485773
H	1.150422	1.462717	0.856481
H	-0.300980	1.941198	0.952820

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	0.962636
O1	H3	0.987662
H4	O11	0.961859
O5	H9	0.962464
O5	H6	0.983120
O7	H10	0.962408
O7	H8	0.991008
O11	H12	0.980924
O13	H15	0.963031
O13	H14	0.977843
O16	H17	0.980121
O16	H18	0.974127
O19	H20	0.972713
O19	H21	0.977923

Solvation input


CPCM Dielectric	-0.07078460Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01036560	Eh
Nuclear Repulsion	393.75705601	Eh
Electronic Energy	-927.76742162	Eh
One Electron Energy	-1519.96733955	Eh
Two Electron Energy	592.19991794	Eh
Potential Energy	-1064.67496152	Eh
Kinetic Energy	530.66459591	Eh
Virial Ratio	2.00630487

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15477	0.00309	0.15785
y	-0.50932	0.03852	-0.47080
z	-2.99889	-0.39325	-3.39214
μ [Debye]			8.71402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0103656	Eh
Dispersion correction	-0.00762329	Eh
Final Single Point Energy	-533.95836684	Eh
CPCM Dielectric	-0.0707846	Eh
Nuclear Repulsion	393.75705601	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF68_orca
O	-0.864858	-2.036780	-1.399562
H	-0.478265	-2.602093	-2.075288
H	-0.227339	-2.078614	-0.646484
H	2.801797	0.604630	-0.975512
O	-0.343284	-0.531287	2.572731
H	-0.021404	0.341856	2.255690
O	-0.278369	0.490048	-2.042814
H	-0.540116	-0.453865	-1.896125
H	-1.260221	-0.560821	2.283068
H	-0.296909	0.631265	-2.994506
O	1.978258	0.437993	-0.506729
H	1.265593	0.508624	-1.176792
O	-1.786273	1.766356	-0.102773
H	-1.319809	1.373236	-0.865585
H	-2.172972	1.009630	0.347556
O	0.969526	-1.963793	0.592636
H	0.491922	-1.540613	1.336480
H	1.480089	-1.228546	0.209077
O	0.512057	1.843280	1.489988
H	1.151187	1.465076	0.861935
H	-0.300468	1.943262	0.954451

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	0.962101
O1	H3	0.987576
H4	O11	0.962155
O5	H9	0.962055
O5	H6	0.983108
O7	H10	0.962291
O7	H8	0.990455
O11	H12	0.980747
O13	H15	0.961752
O13	H14	0.976736
O16	H17	0.980046
O16	H18	0.973848
O19	H20	0.972613
O19	H21	0.978260

Solvation input


CPCM Dielectric	-0.07054864Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01034510	Eh
Nuclear Repulsion	393.74513415	Eh
Electronic Energy	-927.75547925	Eh
One Electron Energy	-1519.93749087	Eh
Two Electron Energy	592.18201162	Eh
Potential Energy	-1064.68130972	Eh
Kinetic Energy	530.67096462	Eh
Virial Ratio	2.00629275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16562	0.00324	0.16886
y	-0.49826	0.03867	-0.45959
z	-2.98734	-0.38960	-3.37693
μ [Debye]			8.67324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0103451	Eh
Dispersion correction	-0.00762204	Eh
Final Single Point Energy	-533.95837671	Eh
CPCM Dielectric	-0.07054864	Eh
Nuclear Repulsion	393.74513415	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF68_orca
O	-0.864858	-2.036780	-1.399562
H	-0.478265	-2.602093	-2.075288
H	-0.227339	-2.078614	-0.646484
H	2.801797	0.604630	-0.975512
O	-0.343284	-0.531287	2.572731
H	-0.021404	0.341856	2.255690
O	-0.278369	0.490048	-2.042814
H	-0.540116	-0.453865	-1.896125
H	-1.260221	-0.560821	2.283068
H	-0.296909	0.631265	-2.994506
O	1.978258	0.437993	-0.506729
H	1.265593	0.508624	-1.176792
O	-1.786273	1.766356	-0.102773
H	-1.319809	1.373236	-0.865585
H	-2.172972	1.009630	0.347556
O	0.969526	-1.963793	0.592636
H	0.491922	-1.540613	1.336480
H	1.480089	-1.228546	0.209077
O	0.512057	1.843280	1.489988
H	1.151187	1.465076	0.861935
H	-0.300468	1.943262	0.954451

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	0.962101
O1	H3	0.987576
H4	O11	0.962155
O5	H9	0.962055
O5	H6	0.983108
O7	H10	0.962291
O7	H8	0.990455
O11	H12	0.980747
O13	H15	0.961752
O13	H14	0.976736
O16	H17	0.980046
O16	H18	0.973848
O19	H20	0.972613
O19	H21	0.978260

Solvation input


CPCM Dielectric	-0.07054855Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01031901	Eh
Nuclear Repulsion	393.74513415	Eh
Electronic Energy	-927.75545315	Eh
One Electron Energy	-1519.93581786	Eh
Two Electron Energy	592.18036471	Eh
Potential Energy	-1064.67948800	Eh
Kinetic Energy	530.66916900	Eh
Virial Ratio	2.00629611

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16562	0.00306	0.16868
y	-0.49826	0.03849	-0.45977
z	-2.98734	-0.38944	-3.37677
μ [Debye]			8.67288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01031901	Eh
Dispersion correction	-0.00762204	Eh
Final Single Point Energy	-533.95835062	Eh
CPCM Dielectric	-0.07054855	Eh
Nuclear Repulsion	393.74513415	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF68_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496143
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results