/7H2O/7H2O-solo/water CONF25

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF25_orca
O	0.138961	1.118362	-1.779509
H	0.229152	1.686029	-2.550653
H	-0.685258	1.406225	-1.325851
H	1.409444	1.014159	-0.437128
O	-2.132702	1.663036	-0.378398
H	-2.097439	0.805855	0.093425
O	-1.647806	-0.763181	0.824302
H	-2.327353	-1.380823	1.111100
H	-2.856972	1.566096	-1.004243
H	-1.173245	-1.193471	0.068920
O	1.982556	0.820456	0.327624
H	1.366083	0.804460	1.088388
O	-0.267995	-1.681607	-1.286046
H	0.606449	-1.850835	-0.872614
H	-0.163037	-0.797199	-1.675589
O	2.185314	-1.866953	-0.044008
H	2.189856	-0.894041	0.115091
H	1.980868	-2.248082	0.815341
O	0.112029	0.675371	2.384470
H	-0.296437	1.545377	2.337733
H	-0.518959	0.093374	1.916323

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	0.961792
O1	H3	0.983874
H4	O11	0.975102
O5	H6	0.979091
O5	H9	0.962105
O7	H8	0.962039
O7	H10	0.990434
O11	H12	0.979314
O13	H15	0.972079
O13	H14	0.981945
O16	H17	0.985845
O16	H18	0.962049
O19	H21	0.977767
O19	H20	0.962257

Solvation input


CPCM Dielectric	-0.06320799Eh
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	-534.01020195	Eh
Nuclear Repulsion	395.13550663	Eh
Electronic Energy	-929.14570858	Eh
One Electron Energy	-1523.06090667	Eh
Two Electron Energy	593.91519809	Eh
Potential Energy	-1064.67578083	Eh
Kinetic Energy	530.66557888	Eh
Virial Ratio	2.00630269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.56164	-0.34083	-2.90247
y	0.52119	0.06752	0.58871
z	-0.34678	0.01121	-0.33557
μ [Debye]			7.57589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01020195	Eh
Dispersion correction	-0.00765706	Eh
Final Single Point Energy	-533.95825135	Eh
CPCM Dielectric	-0.06320799	Eh
Nuclear Repulsion	395.13550663	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF25_orca
O	0.138242	1.118301	-1.778996
H	0.228316	1.684777	-2.551014
H	-0.684954	1.407869	-1.324505
H	1.409302	1.015450	-0.437195
O	-2.134876	1.663986	-0.379962
H	-2.095174	0.808843	0.095461
O	-1.648222	-0.762820	0.823770
H	-2.328223	-1.380010	1.110469
H	-2.856873	1.559837	-1.007152
H	-1.173513	-1.193577	0.068729
O	1.982908	0.820188	0.326771
H	1.367045	0.804124	1.088009
O	-0.267749	-1.681203	-1.286130
H	0.605844	-1.850384	-0.870752
H	-0.161714	-0.797208	-1.676338
O	2.186242	-1.867648	-0.043721
H	2.190796	-0.894374	0.113313
H	1.977778	-2.246807	0.815571
O	0.113578	0.673769	2.383053
H	-0.295176	1.544217	2.345036
H	-0.520069	0.095274	1.914270

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	0.961780
O1	H3	0.983902
H4	O11	0.975087
O5	H6	0.979221
O5	H9	0.962026
O7	H8	0.962040
O7	H10	0.990448
O11	H12	0.979300
O13	H15	0.972087
O13	H14	0.982001
O16	H17	0.985872
O16	H18	0.962082
O19	H21	0.977713
O19	H20	0.962395

Solvation input


CPCM Dielectric	-0.06321847Eh
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	-534.01019675	Eh
Nuclear Repulsion	395.12064148	Eh
Electronic Energy	-929.13083823	Eh
One Electron Energy	-1523.02952958	Eh
Two Electron Energy	593.89869135	Eh
Potential Energy	-1064.67535897	Eh
Kinetic Energy	530.66516222	Eh
Virial Ratio	2.00630347

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.56106	-0.34140	-2.90246
y	0.52346	0.06771	0.59117
z	-0.33766	0.01152	-0.32614
μ [Debye]			7.57443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01019675	Eh
Dispersion correction	-0.00765701	Eh
Final Single Point Energy	-533.95824564	Eh
CPCM Dielectric	-0.06321847	Eh
Nuclear Repulsion	395.12064148	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF25_orca
O	0.138676	1.118593	-1.778848
H	0.228881	1.685203	-2.550752
H	-0.686064	1.406296	-1.326024
H	1.409601	1.014704	-0.437113
O	-2.134058	1.663292	-0.379093
H	-2.096761	0.806316	0.092941
O	-1.647767	-0.762797	0.824483
H	-2.327931	-1.379889	1.111025
H	-2.856988	1.563717	-1.006025
H	-1.173481	-1.193301	0.069027
O	1.982851	0.820541	0.327416
H	1.366469	0.804311	1.088270
O	-0.267931	-1.681082	-1.285904
H	0.606331	-1.850429	-0.872121
H	-0.162603	-0.796793	-1.675672
O	2.185729	-1.867130	-0.043908
H	2.190283	-0.894170	0.114855
H	1.979160	-2.247825	0.815147
O	0.113037	0.674487	2.384566
H	-0.295663	1.544591	2.341433
H	-0.518262	0.093969	1.914977

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	0.961779
O1	H3	0.983879
H4	O11	0.975100
O5	H6	0.979089
O5	H9	0.962074
O7	H8	0.962046
O7	H10	0.990452
O11	H12	0.979331
O13	H15	0.972101
O13	H14	0.981952
O16	H17	0.985839
O16	H18	0.962068
O19	H21	0.977780
O19	H20	0.962277

Solvation input


CPCM Dielectric	-0.06325191Eh
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	-534.01020019	Eh
Nuclear Repulsion	395.12521283	Eh
Electronic Energy	-929.13541302	Eh
One Electron Energy	-1523.03823049	Eh
Two Electron Energy	593.90281747	Eh
Potential Energy	-1064.67554046	Eh
Kinetic Energy	530.66534027	Eh
Virial Ratio	2.00630314

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.56209	-0.34109	-2.90318
y	0.52014	0.06755	0.58769
z	-0.34747	0.01086	-0.33661
μ [Debye]			7.57744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01020019	Eh
Dispersion correction	-0.00765704	Eh
Final Single Point Energy	-533.95824898	Eh
CPCM Dielectric	-0.06325191	Eh
Nuclear Repulsion	395.12521283	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF25_orca
O	0.138676	1.118593	-1.778848
H	0.228881	1.685203	-2.550752
H	-0.686064	1.406296	-1.326024
H	1.409601	1.014704	-0.437113
O	-2.134058	1.663292	-0.379093
H	-2.096761	0.806316	0.092941
O	-1.647767	-0.762797	0.824483
H	-2.327931	-1.379889	1.111025
H	-2.856988	1.563717	-1.006025
H	-1.173481	-1.193301	0.069027
O	1.982851	0.820541	0.327416
H	1.366469	0.804311	1.088270
O	-0.267931	-1.681082	-1.285904
H	0.606331	-1.850429	-0.872121
H	-0.162603	-0.796793	-1.675672
O	2.185729	-1.867130	-0.043908
H	2.190283	-0.894170	0.114855
H	1.979160	-2.247825	0.815147
O	0.113037	0.674487	2.384566
H	-0.295663	1.544591	2.341433
H	-0.518262	0.093969	1.914977

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	0.961779
O1	H3	0.983879
H4	O11	0.975100
O5	H6	0.979089
O5	H9	0.962074
O7	H8	0.962046
O7	H10	0.990452
O11	H12	0.979331
O13	H15	0.972101
O13	H14	0.981952
O16	H17	0.985839
O16	H18	0.962068
O19	H21	0.977780
O19	H20	0.962277

Solvation input


CPCM Dielectric	-0.06324509Eh
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	-534.01021571	Eh
Nuclear Repulsion	395.12521283	Eh
Electronic Energy	-929.13542854	Eh
One Electron Energy	-1523.03843018	Eh
Two Electron Energy	593.90300164	Eh
Potential Energy	-1064.67580497	Eh
Kinetic Energy	530.66558927	Eh
Virial Ratio	2.00630270

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.56209	-0.34104	-2.90313
y	0.52014	0.06761	0.58775
z	-0.34747	0.01104	-0.33643
μ [Debye]			7.57728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01021571	Eh
Dispersion correction	-0.00765704	Eh
Final Single Point Energy	-533.95826449	Eh
CPCM Dielectric	-0.06324509	Eh
Nuclear Repulsion	395.12521283	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496069
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