/7H2O/7H2O-solo/water CONF106

Title:	/7H2O/7H2O-solo/water CONF106_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495997
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/water CONF106_orca
O	-0.907082	-0.089456	-1.908739
H	-0.065539	-0.577583	-1.783536
H	-0.694882	0.843286	-1.687567
H	1.662618	1.690615	0.988754
O	-0.431874	-0.328409	1.954870
H	-1.184227	-0.541947	1.338992
O	-2.350603	-0.845712	0.203171
H	-1.860406	-0.583649	-0.626177
H	-0.764965	-0.463335	2.847685
H	-3.003618	-0.137256	0.328891
O	0.785760	2.011791	1.222538
H	0.314748	1.212505	1.538622
O	1.443214	-1.467435	-1.538991
H	2.138568	-0.862462	-1.819628
H	1.566219	-1.562476	-0.567582
O	-0.308024	2.501370	-1.227617
H	0.425984	2.796477	-1.789292
H	0.092078	2.354252	-0.340276
O	1.748505	-1.738294	1.153156
H	0.956854	-1.271924	1.498424
H	1.589915	-2.668514	1.343662

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	0.981811
O1	H2	0.980887
H4	O11	0.962647
O5	H9	0.962431
O5	H6	0.995459
O7	H8	0.998393
O7	H10	0.971671
O11	H12	0.980112
O13	H14	0.963466
O13	H15	0.983767
O16	H18	0.984428
O16	H17	0.970224
O19	H21	0.962680
O19	H20	0.981541

Solvation input


CPCM Dielectric	-0.06809539Eh
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	-534.00641288	Eh
Nuclear Repulsion	383.61933696	Eh
Electronic Energy	-917.62574984	Eh
One Electron Energy	-1500.33618328	Eh
Two Electron Energy	582.71043344	Eh
Potential Energy	-1064.65132538	Eh
Kinetic Energy	530.64491250	Eh
Virial Ratio	2.00633475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01012	0.04810	1.05822
y	0.11676	-0.02234	0.09443
z	1.29365	0.36699	1.66064
μ [Debye]			5.01094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00641288	Eh
Dispersion correction	-0.00698493	Eh
Final Single Point Energy	-533.95789701	Eh
CPCM Dielectric	-0.06809539	Eh
Nuclear Repulsion	383.61933696	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF106_orca
O	-0.908269	-0.091046	-1.906547
H	-0.066023	-0.579875	-1.786238
H	-0.691801	0.841924	-1.692183
H	1.663692	1.690518	0.990822
O	-0.432466	-0.328942	1.952826
H	-1.187315	-0.535555	1.339145
O	-2.348125	-0.839233	0.201444
H	-1.851135	-0.576868	-0.619151
H	-0.764447	-0.461024	2.846500
H	-2.996974	-0.137043	0.322745
O	0.785878	2.010317	1.221609
H	0.315039	1.210048	1.535247
O	1.443903	-1.467422	-1.539238
H	2.135587	-0.857940	-1.813515
H	1.568321	-1.568571	-0.568727
O	-0.313846	2.501614	-1.223271
H	0.419402	2.780066	-1.781778
H	0.087599	2.354094	-0.337424
O	1.749776	-1.738136	1.151478
H	0.960364	-1.268078	1.496472
H	1.584075	-2.667003	1.339147

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	0.981450
O1	H2	0.981227
H4	O11	0.962336
O5	H9	0.962450
O5	H6	0.994530
O7	H8	0.994591
O7	H10	0.963737
O11	H12	0.980045
O13	H14	0.961833
O13	H15	0.983668
O16	H18	0.983690
O16	H17	0.962870
O19	H21	0.962014
O19	H20	0.981400

Solvation input


CPCM Dielectric	-0.06804993Eh
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	-534.00660805	Eh
Nuclear Repulsion	383.96479812	Eh
Electronic Energy	-917.97140617	Eh
One Electron Energy	-1500.97010157	Eh
Two Electron Energy	582.99869540	Eh
Potential Energy	-1064.68939316	Eh
Kinetic Energy	530.68278510	Eh
Virial Ratio	2.00626330

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01771	0.04740	1.06511
y	0.10853	-0.02242	0.08611
z	1.29387	0.36551	1.65939
μ [Debye]			5.01671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00660805	Eh
Dispersion correction	-0.00699655	Eh
Final Single Point Energy	-533.95811496	Eh
CPCM Dielectric	-0.06804993	Eh
Nuclear Repulsion	383.96479812	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF106_orca
O	-0.906639	-0.093716	-1.909088
H	-0.062599	-0.578740	-1.785545
H	-0.695475	0.839758	-1.692622
H	1.664773	1.690581	0.991592
O	-0.431650	-0.327255	1.952765
H	-1.185655	-0.536277	1.339167
O	-2.345262	-0.832189	0.200549
H	-1.847324	-0.574759	-0.619657
H	-0.763596	-0.457194	2.846717
H	-2.994039	-0.131942	0.318822
O	0.786551	2.009607	1.221619
H	0.316142	1.208825	1.534677
O	1.445886	-1.468929	-1.539109
H	2.133833	-0.854310	-1.810403
H	1.567852	-1.566789	-0.567932
O	-0.319366	2.499993	-1.219446
H	0.416682	2.765912	-1.777937
H	0.081868	2.351690	-0.333833
O	1.750605	-1.738573	1.150771
H	0.961496	-1.266748	1.493722
H	1.579149	-2.667099	1.334544

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	0.981235
O1	H2	0.981282
H4	O11	0.962270
O5	H9	0.962405
O5	H6	0.994342
O7	H8	0.993454
O7	H10	0.961897
O11	H12	0.980072
O13	H14	0.961576
O13	H15	0.983685
O16	H18	0.983510
O16	H17	0.961453
O19	H21	0.961941
O19	H20	0.981289

Solvation input


CPCM Dielectric	-0.06819104Eh
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	-534.00665146	Eh
Nuclear Repulsion	384.12823334	Eh
Electronic Energy	-918.13488480	Eh
One Electron Energy	-1501.28003352	Eh
Two Electron Energy	583.14514872	Eh
Potential Energy	-1064.71352443	Eh
Kinetic Energy	530.70687297	Eh
Virial Ratio	2.00621770

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00954	0.04682	1.05636
y	0.10407	-0.02355	0.08052
z	1.29448	0.36614	1.66061
μ [Debye]			5.00677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00665146	Eh
Dispersion correction	-0.00700554	Eh
Final Single Point Energy	-533.95814202	Eh
CPCM Dielectric	-0.06819104	Eh
Nuclear Repulsion	384.12823334	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF106_orca
O	-0.905676	-0.096811	-1.912908
H	-0.063061	-0.584871	-1.791297
H	-0.691642	0.835031	-1.693629
H	1.665639	1.690964	0.992522
O	-0.430145	-0.325736	1.953056
H	-1.186985	-0.525778	1.339729
O	-2.341736	-0.825391	0.199108
H	-1.843952	-0.570018	-0.621356
H	-0.761980	-0.453276	2.847350
H	-2.992570	-0.127134	0.316800
O	0.787116	2.008650	1.223270
H	0.317982	1.206963	1.536469
O	1.447618	-1.466146	-1.539887
H	2.135241	-0.848642	-1.805460
H	1.569826	-1.570703	-0.569214
O	-0.326989	2.495439	-1.212808
H	0.409542	2.753823	-1.774004
H	0.077705	2.346633	-0.328782
O	1.749926	-1.738621	1.147939
H	0.962083	-1.265767	1.491835
H	1.575279	-2.666754	1.330652

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	0.980930
O1	H2	0.981321
H4	O11	0.962274
O5	H9	0.962363
O5	H6	0.994482
O7	H8	0.993059
O7	H10	0.961769
O11	H12	0.980246
O13	H14	0.961595
O13	H15	0.983907
O16	H18	0.983576
O16	H17	0.961343
O19	H21	0.961934
O19	H20	0.981097

Solvation input


CPCM Dielectric	-0.06824676Eh
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	-534.00671631	Eh
Nuclear Repulsion	384.34012242	Eh
Electronic Energy	-918.34683872	Eh
One Electron Energy	-1501.69449816	Eh
Two Electron Energy	583.34765944	Eh
Potential Energy	-1064.71291719	Eh
Kinetic Energy	530.70620089	Eh
Virial Ratio	2.00621910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00955	0.04645	1.05600
y	0.09797	-0.02548	0.07249
z	1.29522	0.36767	1.66289
μ [Debye]			5.01036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00671631	Eh
Dispersion correction	-0.00701291	Eh
Final Single Point Energy	-533.95815462	Eh
CPCM Dielectric	-0.06824676	Eh
Nuclear Repulsion	384.34012242	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF106_orca
O	-0.905676	-0.096811	-1.912908
H	-0.063061	-0.584871	-1.791297
H	-0.691642	0.835031	-1.693629
H	1.665639	1.690964	0.992522
O	-0.430145	-0.325736	1.953056
H	-1.186985	-0.525778	1.339729
O	-2.341736	-0.825391	0.199108
H	-1.843952	-0.570018	-0.621356
H	-0.761980	-0.453276	2.847350
H	-2.992570	-0.127134	0.316800
O	0.787116	2.008650	1.223270
H	0.317982	1.206963	1.536469
O	1.447618	-1.466146	-1.539887
H	2.135241	-0.848642	-1.805460
H	1.569826	-1.570703	-0.569214
O	-0.326989	2.495439	-1.212808
H	0.409542	2.753823	-1.774004
H	0.077705	2.346633	-0.328782
O	1.749926	-1.738621	1.147939
H	0.962083	-1.265767	1.491835
H	1.575279	-2.666754	1.330652

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	0.980930
O1	H2	0.981321
H4	O11	0.962274
O5	H9	0.962363
O5	H6	0.994482
O7	H8	0.993059
O7	H10	0.961769
O11	H12	0.980246
O13	H14	0.961595
O13	H15	0.983907
O16	H18	0.983576
O16	H17	0.961343
O19	H21	0.961934
O19	H20	0.981097

Solvation input


CPCM Dielectric	-0.06824738Eh
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	-534.00673047	Eh
Nuclear Repulsion	384.34012242	Eh
Electronic Energy	-918.34685288	Eh
One Electron Energy	-1501.69542868	Eh
Two Electron Energy	583.34857580	Eh
Potential Energy	-1064.71390415	Eh
Kinetic Energy	530.70717369	Eh
Virial Ratio	2.00621728

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00955	0.04654	1.05609
y	0.09797	-0.02551	0.07246
z	1.29522	0.36773	1.66295
μ [Debye]			5.01061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00673047	Eh
Dispersion correction	-0.00701291	Eh
Final Single Point Energy	-533.95816878	Eh
CPCM Dielectric	-0.06824738	Eh
Nuclear Repulsion	384.34012242	Eh

Report data

This HTML file

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

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