/7H2O/7H2O-solo/water CONF56

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF56_orca
O	-0.949900	2.088670	-1.593000
H	-0.121610	1.582188	-1.724711
H	-0.799634	2.563475	-0.768730
H	1.814613	0.401277	-2.500236
O	1.567758	0.690670	1.232615
H	1.565911	0.799415	0.270420
O	-0.121789	-1.726754	-0.937041
H	-0.410668	-2.424910	-1.532986
H	1.579491	-0.282245	1.351694
H	-0.932490	-1.192405	-0.716167
O	1.280946	0.495123	-1.704725
H	0.852162	-0.375015	-1.561073
O	1.261884	-2.053161	1.414137
H	2.087464	-2.500128	1.201233
H	0.753525	-2.063322	0.577987
O	-2.125299	-0.102745	-0.303360
H	-1.820945	0.152610	0.595576
H	-1.845878	0.660765	-0.848092
O	-1.044172	0.701325	2.094053
H	-0.120296	0.797482	1.770803
H	-1.021972	-0.105479	2.619651

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	0.979763
O1	H3	0.963037
H4	O11	0.962520
O5	H6	0.968322
O5	H9	0.980245
O7	H10	0.995766
O7	H8	0.962301
O11	H12	0.980628
O13	H14	0.962647
O13	H15	0.978611
O16	H17	0.982814
O16	H18	0.978650
O19	H21	0.963161
O19	H20	0.983506

Solvation input


CPCM Dielectric	-0.06305368Eh
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	-534.00894758	Eh
Nuclear Repulsion	396.06915346	Eh
Electronic Energy	-930.07810105	Eh
One Electron Energy	-1524.75300983	Eh
Two Electron Energy	594.67490879	Eh
Potential Energy	-1064.66539427	Eh
Kinetic Energy	530.65644669	Eh
Virial Ratio	2.00631765

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.53222	0.15832	1.69054
y	-1.80835	-0.17301	-1.98136
z	-1.39004	-0.21665	-1.60669
μ [Debye]			7.77856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00894758	Eh
Dispersion correction	-0.0077456	Eh
Final Single Point Energy	-533.95714137	Eh
CPCM Dielectric	-0.06305368	Eh
Nuclear Repulsion	396.06915346	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF56_orca
O	-0.951927	2.086944	-1.596972
H	-0.121832	1.583092	-1.725327
H	-0.804504	2.566506	-0.775322
H	1.819799	0.402711	-2.494418
O	1.571496	0.688043	1.233641
H	1.567880	0.797599	0.271625
O	-0.121255	-1.727406	-0.937760
H	-0.410477	-2.423745	-1.535613
H	1.577976	-0.284835	1.352382
H	-0.931625	-1.194412	-0.714702
O	1.279993	0.496538	-1.703556
H	0.851525	-0.373958	-1.562286
O	1.262470	-2.060030	1.414402
H	2.091611	-2.494795	1.192886
H	0.750343	-2.065887	0.580417
O	-2.126885	-0.102703	-0.302333
H	-1.821560	0.153526	0.595586
H	-1.848205	0.659437	-0.848746
O	-1.042515	0.704083	2.092656
H	-0.116596	0.793150	1.775449
H	-1.026600	-0.097016	2.626063

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	0.962716
O1	H2	0.979489
H4	O11	0.962111
O5	H6	0.968241
O5	H9	0.980119
O7	H8	0.962271
O7	H10	0.995257
O11	H12	0.980462
O13	H14	0.962063
O13	H15	0.978693
O16	H18	0.978308
O16	H17	0.982413
O19	H21	0.962567
O19	H20	0.982792

Solvation input


CPCM Dielectric	-0.06305567Eh
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	-534.00888868	Eh
Nuclear Repulsion	395.90583445	Eh
Electronic Energy	-929.91472313	Eh
One Electron Energy	-1524.42394476	Eh
Two Electron Energy	594.50922163	Eh
Potential Energy	-1064.67249905	Eh
Kinetic Energy	530.66361037	Eh
Virial Ratio	2.00630395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.52737	0.15922	1.68659
y	-1.78921	-0.17247	-1.96168
z	-1.38352	-0.21777	-1.60128
μ [Debye]			7.73345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00888868	Eh
Dispersion correction	-0.00773741	Eh
Final Single Point Energy	-533.95716005	Eh
CPCM Dielectric	-0.06305567	Eh
Nuclear Repulsion	395.90583445	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF56_orca
O	-0.951927	2.086944	-1.596972
H	-0.121832	1.583092	-1.725327
H	-0.804504	2.566506	-0.775322
H	1.819799	0.402711	-2.494418
O	1.571496	0.688043	1.233641
H	1.567880	0.797599	0.271625
O	-0.121255	-1.727406	-0.937760
H	-0.410477	-2.423745	-1.535613
H	1.577976	-0.284835	1.352382
H	-0.931625	-1.194412	-0.714702
O	1.279993	0.496538	-1.703556
H	0.851525	-0.373958	-1.562286
O	1.262470	-2.060030	1.414402
H	2.091611	-2.494795	1.192886
H	0.750343	-2.065887	0.580417
O	-2.126885	-0.102703	-0.302333
H	-1.821560	0.153526	0.595586
H	-1.848205	0.659437	-0.848746
O	-1.042515	0.704083	2.092656
H	-0.116596	0.793150	1.775449
H	-1.026600	-0.097016	2.626063

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	0.962716
O1	H2	0.979489
H4	O11	0.962111
O5	H6	0.968241
O5	H9	0.980119
O7	H8	0.962271
O7	H10	0.995257
O11	H12	0.980462
O13	H14	0.962063
O13	H15	0.978693
O16	H18	0.978308
O16	H17	0.982413
O19	H21	0.962567
O19	H20	0.982792

Solvation input


CPCM Dielectric	-0.06305634Eh
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	-534.00886754	Eh
Nuclear Repulsion	395.90583445	Eh
Electronic Energy	-929.91470199	Eh
One Electron Energy	-1524.42273183	Eh
Two Electron Energy	594.50802984	Eh
Potential Energy	-1064.67100108	Eh
Kinetic Energy	530.66213355	Eh
Virial Ratio	2.00630671

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.52737	0.15917	1.68654
y	-1.78921	-0.17258	-1.96179
z	-1.38352	-0.21777	-1.60129
μ [Debye]			7.73358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00886754	Eh
Dispersion correction	-0.00773741	Eh
Final Single Point Energy	-533.95713891	Eh
CPCM Dielectric	-0.06305634	Eh
Nuclear Repulsion	395.90583445	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF56_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496119
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