/7H2O/7H2O-solo/water CONF49

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF49_orca
O	-1.062532	1.978590	-0.762038
H	-0.291115	1.915886	-0.151328
H	-1.754154	2.405158	-0.242236
H	2.017568	1.173374	-2.077325
O	-2.084000	-1.300678	1.492435
H	-2.060226	-1.080590	0.537476
O	-1.657540	-0.594186	-1.119845
H	-2.299412	-0.682441	-1.833916
H	-2.478384	-0.529775	1.909593
H	-1.480186	0.375945	-1.026865
O	2.471067	0.682026	-1.382436
H	1.960349	-0.155480	-1.307948
O	0.982436	-1.583011	-0.979934
H	0.984537	-1.514662	-0.008527
H	0.080133	-1.295153	-1.209879
O	0.592753	-0.934191	1.766303
H	-0.377916	-1.099126	1.764746
H	0.938620	-1.386955	2.541629
O	1.123089	1.680531	0.830207
H	1.700211	1.408536	0.087045
H	0.926338	0.838797	1.279047

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	0.964622
O1	H2	0.985892
H4	O11	0.964342
O5	H9	0.961172
O5	H6	0.980281
O7	H8	0.964202
O7	H10	0.990583
O11	H12	0.983767
O13	H15	0.974622
O13	H14	0.973811
O16	H18	0.962159
O16	H17	0.984583
O19	H21	0.974004
O19	H20	0.979459

Solvation input


CPCM Dielectric	-0.06277604Eh
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	-534.01011734	Eh
Nuclear Repulsion	393.48511338	Eh
Electronic Energy	-927.49523073	Eh
One Electron Energy	-1519.82151155	Eh
Two Electron Energy	592.32628082	Eh
Potential Energy	-1064.66730590	Eh
Kinetic Energy	530.65718856	Eh
Virial Ratio	2.00631845

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38403	-0.29919	-2.68322
y	0.42896	-0.08968	0.33927
z	0.47622	0.05215	0.52837
μ [Debye]			7.00447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01011734	Eh
Dispersion correction	-0.00756365	Eh
Final Single Point Energy	-533.95829155	Eh
CPCM Dielectric	-0.06277604	Eh
Nuclear Repulsion	393.48511338	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF49_orca
O	-1.061883	1.982104	-0.760485
H	-0.289709	1.914085	-0.150654
H	-1.755988	2.391342	-0.233925
H	2.010298	1.172612	-2.078232
O	-2.082227	-1.297319	1.488907
H	-2.057643	-1.077164	0.533814
O	-1.654523	-0.592020	-1.123715
H	-2.299880	-0.679840	-1.832279
H	-2.480965	-0.526835	1.904715
H	-1.479683	0.378499	-1.029181
O	2.469240	0.683909	-1.387794
H	1.962440	-0.155450	-1.308943
O	0.984172	-1.581855	-0.977183
H	0.984585	-1.515225	-0.005851
H	0.081529	-1.296198	-1.208042
O	0.593814	-0.935838	1.768754
H	-0.377730	-1.095834	1.767379
H	0.936930	-1.385320	2.546783
O	1.121366	1.677269	0.828301
H	1.700031	1.406432	0.085793
H	0.927457	0.835238	1.278050

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	0.962561
O1	H2	0.986293
H4	O11	0.962374
O5	H9	0.962047
O5	H6	0.980446
O7	H8	0.962425
O7	H10	0.990663
O11	H12	0.983660
O13	H15	0.974505
O13	H14	0.973615
O16	H18	0.961817
O16	H17	0.984631
O19	H21	0.974110
O19	H20	0.979553

Solvation input


CPCM Dielectric	-0.06285698Eh
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	-534.01012873	Eh
Nuclear Repulsion	393.60044865	Eh
Electronic Energy	-927.61057738	Eh
One Electron Energy	-1520.03595144	Eh
Two Electron Energy	592.42537406	Eh
Potential Energy	-1064.67833682	Eh
Kinetic Energy	530.66820809	Eh
Virial Ratio	2.00629757

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.39574	-0.29820	-2.69394
y	0.41106	-0.09121	0.31984
z	0.49597	0.05431	0.55027
μ [Debye]			7.03597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01012873	Eh
Dispersion correction	-0.00756988	Eh
Final Single Point Energy	-533.95829674	Eh
CPCM Dielectric	-0.06285698	Eh
Nuclear Repulsion	393.60044865	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF49_orca
O	-1.061883	1.982104	-0.760485
H	-0.289709	1.914085	-0.150654
H	-1.755988	2.391342	-0.233925
H	2.010298	1.172612	-2.078232
O	-2.082227	-1.297319	1.488907
H	-2.057643	-1.077164	0.533814
O	-1.654523	-0.592020	-1.123715
H	-2.299880	-0.679840	-1.832279
H	-2.480965	-0.526835	1.904715
H	-1.479683	0.378499	-1.029181
O	2.469240	0.683909	-1.387794
H	1.962440	-0.155450	-1.308943
O	0.984172	-1.581855	-0.977183
H	0.984585	-1.515225	-0.005851
H	0.081529	-1.296198	-1.208042
O	0.593814	-0.935838	1.768754
H	-0.377730	-1.095834	1.767379
H	0.936930	-1.385320	2.546783
O	1.121366	1.677269	0.828301
H	1.700031	1.406432	0.085793
H	0.927457	0.835238	1.278050

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	0.962561
O1	H2	0.986293
H4	O11	0.962374
O5	H9	0.962047
O5	H6	0.980446
O7	H8	0.962425
O7	H10	0.990663
O11	H12	0.983660
O13	H15	0.974505
O13	H14	0.973615
O16	H18	0.961817
O16	H17	0.984631
O19	H21	0.974110
O19	H20	0.979553

Solvation input


CPCM Dielectric	-0.06285774Eh
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	-534.01009206	Eh
Nuclear Repulsion	393.60044865	Eh
Electronic Energy	-927.61054072	Eh
One Electron Energy	-1520.03404648	Eh
Two Electron Energy	592.42350576	Eh
Potential Energy	-1064.67591052	Eh
Kinetic Energy	530.66581846	Eh
Virial Ratio	2.00630203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.39574	-0.29815	-2.69389
y	0.41106	-0.09109	0.31997
z	0.49597	0.05398	0.54994
μ [Debye]			7.03571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01009206	Eh
Dispersion correction	-0.00756988	Eh
Final Single Point Energy	-533.95826008	Eh
CPCM Dielectric	-0.06285774	Eh
Nuclear Repulsion	393.60044865	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496109
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