/7H2O/7H2O-solo/water CONF32

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF32_orca
O	-0.806672	1.176739	-1.353598
H	-0.308400	1.563028	-0.587139
H	-1.230198	1.915335	-1.801642
H	3.281335	1.060119	-0.516429
O	-0.228714	-2.587565	-0.152824
H	0.243947	-2.468970	0.676879
O	-2.165138	-0.634330	0.102491
H	-3.103258	-0.709089	-0.106295
H	-0.996801	-1.987719	-0.073732
H	-1.800244	0.052676	-0.502302
O	2.746770	0.452329	0.003303
H	2.236291	-0.060159	-0.664822
O	1.186416	-0.859267	-1.808955
H	0.529976	-0.148326	-1.880872
H	0.737183	-1.532843	-1.257720
O	-0.948820	0.242112	2.433435
H	-1.548660	0.817884	2.916715
H	-1.477837	-0.094232	1.684598
O	0.569355	1.949670	0.802744
H	1.388435	1.452670	0.591300
H	0.092836	1.384939	1.443494

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	0.992448
O1	H3	0.962103
H4	O11	0.961920
O5	H6	0.962227
O5	H9	0.977767
O7	H10	0.985342
O7	H8	0.963976
O11	H12	0.984695
O13	H15	0.979477
O13	H14	0.970321
O16	H17	0.961707
O16	H18	0.976598
O19	H21	0.978035
O19	H20	0.981127

Solvation input


CPCM Dielectric	-0.06309596Eh
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	-534.00957239	Eh
Nuclear Repulsion	391.73057876	Eh
Electronic Energy	-925.74015115	Eh
One Electron Energy	-1516.38173928	Eh
Two Electron Energy	590.64158812	Eh
Potential Energy	-1064.67637726	Eh
Kinetic Energy	530.66680486	Eh
Virial Ratio	2.00629918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.21557	-0.37979	-2.59536
y	1.46989	-0.06332	1.40657
z	-0.10917	-0.01792	-0.12709
μ [Debye]			7.51034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00957239	Eh
Dispersion correction	-0.00745913	Eh
Final Single Point Energy	-533.95763532	Eh
CPCM Dielectric	-0.06309596	Eh
Nuclear Repulsion	391.73057876	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF32_orca
O	-0.805829	1.175970	-1.354344
H	-0.309488	1.562719	-0.587138
H	-1.231156	1.914351	-1.801090
H	3.278707	1.060743	-0.517639
O	-0.227936	-2.587925	-0.155660
H	0.244203	-2.472800	0.675044
O	-2.164425	-0.636554	0.101605
H	-3.102726	-0.705350	-0.101280
H	-0.995456	-1.987661	-0.074821
H	-1.799110	0.053404	-0.499611
O	2.747174	0.452087	0.004193
H	2.236656	-0.062306	-0.662395
O	1.187345	-0.858173	-1.810816
H	0.529852	-0.148072	-1.881680
H	0.737536	-1.532797	-1.260801
O	-0.949795	0.245213	2.436852
H	-1.553982	0.825345	2.909517
H	-1.473272	-0.097623	1.686935
O	0.568661	1.948784	0.804340
H	1.388021	1.452394	0.592474
H	0.092821	1.383247	1.444947

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	0.992237
O1	H3	0.962129
H4	O11	0.961924
O5	H6	0.962413
O5	H9	0.977721
O7	H10	0.985372
O7	H8	0.962447
O11	H12	0.984667
O13	H15	0.979777
O13	H14	0.970341
O16	H17	0.961773
O16	H18	0.976699
O19	H21	0.978076
O19	H20	0.981143

Solvation input


CPCM Dielectric	-0.06320012Eh
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	-534.00955226	Eh
Nuclear Repulsion	391.66118571	Eh
Electronic Energy	-925.67073797	Eh
One Electron Energy	-1516.23233937	Eh
Two Electron Energy	590.56160140	Eh
Potential Energy	-1064.67757225	Eh
Kinetic Energy	530.66801998	Eh
Virial Ratio	2.00629684

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22056	-0.38037	-2.60093
y	1.47060	-0.06263	1.40797
z	-0.10811	-0.01696	-0.12506
μ [Debye]			7.52426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00955226	Eh
Dispersion correction	-0.00745822	Eh
Final Single Point Energy	-533.95763565	Eh
CPCM Dielectric	-0.06320012	Eh
Nuclear Repulsion	391.66118571	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF32_orca
O	-0.805829	1.175970	-1.354344
H	-0.309488	1.562719	-0.587138
H	-1.231156	1.914351	-1.801090
H	3.278707	1.060743	-0.517639
O	-0.227936	-2.587925	-0.155660
H	0.244203	-2.472800	0.675044
O	-2.164425	-0.636554	0.101605
H	-3.102726	-0.705350	-0.101280
H	-0.995456	-1.987661	-0.074821
H	-1.799110	0.053404	-0.499611
O	2.747174	0.452087	0.004193
H	2.236656	-0.062306	-0.662395
O	1.187345	-0.858173	-1.810816
H	0.529852	-0.148072	-1.881680
H	0.737536	-1.532797	-1.260801
O	-0.949795	0.245213	2.436852
H	-1.553982	0.825345	2.909517
H	-1.473272	-0.097623	1.686935
O	0.568661	1.948784	0.804340
H	1.388021	1.452394	0.592474
H	0.092821	1.383247	1.444947

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	0.992237
O1	H3	0.962129
H4	O11	0.961924
O5	H6	0.962413
O5	H9	0.977721
O7	H10	0.985372
O7	H8	0.962447
O11	H12	0.984667
O13	H15	0.979777
O13	H14	0.970341
O16	H17	0.961773
O16	H18	0.976699
O19	H21	0.978076
O19	H20	0.981143

Solvation input


CPCM Dielectric	-0.06320019Eh
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	-534.00954695	Eh
Nuclear Repulsion	391.66118571	Eh
Electronic Energy	-925.67073266	Eh
One Electron Energy	-1516.23198446	Eh
Two Electron Energy	590.56125180	Eh
Potential Energy	-1064.67720945	Eh
Kinetic Energy	530.66766251	Eh
Virial Ratio	2.00629751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22056	-0.38044	-2.60100
y	1.47060	-0.06280	1.40780
z	-0.10811	-0.01705	-0.12515
μ [Debye]			7.52422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00954695	Eh
Dispersion correction	-0.00745822	Eh
Final Single Point Energy	-533.95763033	Eh
CPCM Dielectric	-0.06320019	Eh
Nuclear Repulsion	391.66118571	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496083
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