/7H2O/7H2O-solo/water CONF101

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF101_orca
O	-1.522162	1.277013	0.773847
H	-0.728617	0.986351	1.280015
H	-1.800241	0.466921	0.323272
H	0.822746	-0.179316	-2.833008
O	-0.425376	2.384427	-1.440397
H	-1.154732	2.500058	-2.057601
O	-1.465065	-1.335241	-0.645041
H	-0.740633	-0.959666	-1.188032
H	-0.852941	2.074851	-0.606246
H	-1.992944	-1.870504	-1.245096
O	0.603399	-0.043261	-1.905706
H	0.256076	0.881523	-1.836348
O	2.545538	0.098866	0.038312
H	2.959588	0.957994	-0.085811
H	1.919825	0.018972	-0.709758
O	-0.233298	-2.380725	1.579221
H	-0.705734	-2.092486	0.771061
H	0.604762	-2.721610	1.251782
O	0.655720	0.248972	2.074820
H	0.336856	-0.673408	2.034421
H	1.355703	0.269824	1.390593

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	0.985091
O1	H3	0.967778
H4	O11	0.962555
O5	H9	0.987146
O5	H6	0.962430
O7	H8	0.980152
O7	H10	0.961888
O11	H12	0.990287
O13	H14	0.961741
O13	H15	0.978524
O16	H18	0.962166
O16	H17	0.979490
O19	H21	0.979070
O19	H20	0.976776

Solvation input


CPCM Dielectric	-0.06939987Eh
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	-534.00897789	Eh
Nuclear Repulsion	392.45966387	Eh
Electronic Energy	-926.46864176	Eh
One Electron Energy	-1517.83564329	Eh
Two Electron Energy	591.36700152	Eh
Potential Energy	-1064.67716723	Eh
Kinetic Energy	530.66818934	Eh
Virial Ratio	2.00629544

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03146	-0.01829	-0.04975
y	-0.69968	-0.09433	-0.79401
z	-3.71305	-0.47228	-4.18533
μ [Debye]			10.82876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00897789	Eh
Dispersion correction	-0.00750793	Eh
Final Single Point Energy	-533.95784731	Eh
CPCM Dielectric	-0.06939987	Eh
Nuclear Repulsion	392.45966387	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF101_orca
O	-1.520490	1.277717	0.774621
H	-0.725632	0.984579	1.277211
H	-1.802926	0.468680	0.324711
H	0.822453	-0.179055	-2.832757
O	-0.424975	2.384618	-1.440546
H	-1.155120	2.499493	-2.056959
O	-1.466337	-1.334532	-0.645943
H	-0.740942	-0.958326	-1.187217
H	-0.851500	2.076658	-0.605245
H	-1.990160	-1.873234	-1.246497
O	0.604556	-0.043175	-1.905083
H	0.255147	0.880825	-1.835609
O	2.549127	0.100793	0.036959
H	2.948660	0.967201	-0.085806
H	1.922903	0.012285	-0.709934
O	-0.235381	-2.376739	1.579432
H	-0.703283	-2.091188	0.767761
H	0.599163	-2.730263	1.256872
O	0.658245	0.248618	2.074299
H	0.337198	-0.673033	2.034433
H	1.357771	0.267626	1.389594

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	0.985051
O1	H3	0.967848
H4	O11	0.962560
O5	H9	0.987163
O5	H6	0.962431
O7	H8	0.980156
O7	H10	0.961902
O11	H12	0.990298
O13	H14	0.961957
O13	H15	0.978693
O16	H18	0.962023
O16	H17	0.979429
O19	H21	0.979040
O19	H20	0.976781

Solvation input


CPCM Dielectric	-0.06944246Eh
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	-534.00898125	Eh
Nuclear Repulsion	392.44638737	Eh
Electronic Energy	-926.45536861	Eh
One Electron Energy	-1517.80862868	Eh
Two Electron Energy	591.35326006	Eh
Potential Energy	-1064.67654757	Eh
Kinetic Energy	530.66756632	Eh
Virial Ratio	2.00629663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04641	-0.01938	-0.06580
y	-0.71779	-0.09475	-0.81254
z	-3.70976	-0.47173	-4.18149
μ [Debye]			10.82860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00898125	Eh
Dispersion correction	-0.00750779	Eh
Final Single Point Energy	-533.95786006	Eh
CPCM Dielectric	-0.06944246	Eh
Nuclear Repulsion	392.44638737	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF101_orca
O	-1.520490	1.277717	0.774621
H	-0.725632	0.984579	1.277211
H	-1.802926	0.468680	0.324711
H	0.822453	-0.179055	-2.832757
O	-0.424975	2.384618	-1.440546
H	-1.155120	2.499493	-2.056959
O	-1.466337	-1.334532	-0.645943
H	-0.740942	-0.958326	-1.187217
H	-0.851500	2.076658	-0.605245
H	-1.990160	-1.873234	-1.246497
O	0.604556	-0.043175	-1.905083
H	0.255147	0.880825	-1.835609
O	2.549127	0.100793	0.036959
H	2.948660	0.967201	-0.085806
H	1.922903	0.012285	-0.709934
O	-0.235381	-2.376739	1.579432
H	-0.703283	-2.091188	0.767761
H	0.599163	-2.730263	1.256872
O	0.658245	0.248618	2.074299
H	0.337198	-0.673033	2.034433
H	1.357771	0.267626	1.389594

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	0.985051
O1	H3	0.967848
H4	O11	0.962560
O5	H9	0.987163
O5	H6	0.962431
O7	H8	0.980156
O7	H10	0.961902
O11	H12	0.990298
O13	H14	0.961957
O13	H15	0.978693
O16	H18	0.962023
O16	H17	0.979429
O19	H21	0.979040
O19	H20	0.976781

Solvation input


CPCM Dielectric	-0.06944232Eh
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	-534.00898381	Eh
Nuclear Repulsion	392.44638737	Eh
Electronic Energy	-926.45537117	Eh
One Electron Energy	-1517.80867152	Eh
Two Electron Energy	591.35330034	Eh
Potential Energy	-1064.67669808	Eh
Kinetic Energy	530.66771427	Eh
Virial Ratio	2.00629635

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04641	-0.01929	-0.06570
y	-0.71779	-0.09477	-0.81256
z	-3.70976	-0.47174	-4.18150
μ [Debye]			10.82864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00898381	Eh
Dispersion correction	-0.00750779	Eh
Final Single Point Energy	-533.95786262	Eh
CPCM Dielectric	-0.06944232	Eh
Nuclear Repulsion	392.44638737	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF101_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495993
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 )

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