/7H2O/7H2O-solo/water CONF113

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF113_orca
O	-0.962845	2.325165	-1.132109
H	-1.435985	2.846553	-0.476218
H	-0.038269	2.281423	-0.796379
H	1.721722	1.196050	-0.086963
O	-1.951761	-0.849585	1.676038
H	-1.927272	-0.621571	0.710916
O	-1.866335	-0.257857	-0.918160
H	-1.562210	0.673006	-0.990417
H	-2.314001	-1.740327	1.705523
H	-1.126765	-0.787844	-1.279072
O	1.584372	2.159695	-0.216622
H	2.135835	2.383809	-0.972283
O	0.343873	-1.643622	-1.880861
H	0.944649	-1.298657	-1.187065
H	0.552721	-1.114568	-2.657533
O	0.617582	-1.118767	2.369110
H	0.799176	-0.385803	2.965752
H	-0.339286	-1.020996	2.133986
O	1.855870	-0.528464	0.108874
H	1.420883	-0.762063	0.972772
H	2.768877	-0.824045	0.185871

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	0.984616
O1	H2	0.962237
H4	O11	0.981982
O5	H9	0.962034
O5	H6	0.991993
O7	H8	0.981947
O7	H10	0.978830
O11	H12	0.961957
O13	H14	0.980452
O13	H15	0.962671
O16	H17	0.962390
O16	H18	0.990171
O19	H21	0.962745
O19	H20	0.995039

Solvation input


CPCM Dielectric	-0.06444680Eh
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	-534.00687425	Eh
Nuclear Repulsion	381.19865485	Eh
Electronic Energy	-915.20552910	Eh
One Electron Energy	-1495.69292974	Eh
Two Electron Energy	580.48740064	Eh
Potential Energy	-1064.70409102	Eh
Kinetic Energy	530.69721677	Eh
Virial Ratio	2.00623643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.96318	0.35570	2.31887
y	0.54256	-0.02000	0.52256
z	0.18008	0.11784	0.29792
μ [Debye]			6.08918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00687425	Eh
Dispersion correction	-0.00682081	Eh
Final Single Point Energy	-533.95821871	Eh
CPCM Dielectric	-0.0644468	Eh
Nuclear Repulsion	381.19865485	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF113_orca
O	-0.962656	2.329214	-1.132912
H	-1.435766	2.836829	-0.467100
H	-0.037381	2.282704	-0.799467
H	1.723423	1.196596	-0.087429
O	-1.951596	-0.849336	1.674533
H	-1.927449	-0.622353	0.709084
O	-1.867996	-0.255274	-0.920104
H	-1.561324	0.674516	-0.991678
H	-2.314767	-1.739722	1.705892
H	-1.128824	-0.786151	-1.280131
O	1.585088	2.160470	-0.214289
H	2.133525	2.385852	-0.971830
O	0.342966	-1.643508	-1.875929
H	0.945968	-1.294038	-1.186694
H	0.552627	-1.124140	-2.658199
O	0.617785	-1.117632	2.369579
H	0.798396	-0.381957	2.962916
H	-0.338795	-1.021735	2.132825
O	1.857311	-0.527873	0.109122
H	1.420431	-0.766061	0.970887
H	2.769866	-0.824881	0.186204

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	0.984623
O1	H2	0.961671
H4	O11	0.981979
O5	H9	0.962114
O5	H6	0.992067
O7	H8	0.981672
O7	H10	0.978685
O11	H12	0.962002
O13	H14	0.980197
O13	H15	0.962106
O16	H17	0.962230
O16	H18	0.990098
O19	H21	0.962763
O19	H20	0.995106

Solvation input


CPCM Dielectric	-0.06447969Eh
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	-534.00688233	Eh
Nuclear Repulsion	381.17280845	Eh
Electronic Energy	-915.17969078	Eh
One Electron Energy	-1495.63265000	Eh
Two Electron Energy	580.45295922	Eh
Potential Energy	-1064.70733633	Eh
Kinetic Energy	530.70045400	Eh
Virial Ratio	2.00623031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.96281	0.35577	2.31858
y	0.51884	-0.02109	0.49775
z	0.17087	0.11878	0.28964
μ [Debye]			6.07244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00688233	Eh
Dispersion correction	-0.00682043	Eh
Final Single Point Energy	-533.95824222	Eh
CPCM Dielectric	-0.06447969	Eh
Nuclear Repulsion	381.17280845	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF113_orca
O	-0.961972	2.329650	-1.131892
H	-1.436762	2.834767	-0.465576
H	-0.037775	2.282760	-0.795957
H	1.724699	1.197420	-0.086736
O	-1.951985	-0.849601	1.673447
H	-1.927794	-0.621403	0.708358
O	-1.869251	-0.255057	-0.921540
H	-1.562940	0.674637	-0.994008
H	-2.314683	-1.740178	1.704180
H	-1.129220	-0.785616	-1.280343
O	1.586370	2.161249	-0.214065
H	2.133848	2.385886	-0.972521
O	0.341926	-1.645174	-1.874756
H	0.943137	-1.297621	-1.182902
H	0.553959	-1.125229	-2.655772
O	0.617731	-1.117850	2.367757
H	0.799434	-0.383415	2.962279
H	-0.338663	-1.020169	2.131399
O	1.857836	-0.528320	0.107379
H	1.422605	-0.759785	0.971754
H	2.770336	-0.825441	0.184870

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	0.984475
O1	H2	0.961533
H4	O11	0.981995
O5	H9	0.962092
O5	H6	0.991996
O7	H8	0.981534
O7	H10	0.978713
O11	H12	0.962003
O13	H14	0.980260
O13	H15	0.961918
O16	H17	0.962220
O16	H18	0.989998
O19	H21	0.962778
O19	H20	0.995061

Solvation input


CPCM Dielectric	-0.06452027Eh
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	-534.00687500	Eh
Nuclear Repulsion	381.15815375	Eh
Electronic Energy	-915.16502875	Eh
One Electron Energy	-1495.59777531	Eh
Two Electron Energy	580.43274655	Eh
Potential Energy	-1064.70772889	Eh
Kinetic Energy	530.70085389	Eh
Virial Ratio	2.00622954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.96343	0.35601	2.31944
y	0.52174	-0.02090	0.50085
z	0.18009	0.11923	0.29932
μ [Debye]			6.07924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.006875	Eh
Dispersion correction	-0.00682032	Eh
Final Single Point Energy	-533.95824228	Eh
CPCM Dielectric	-0.06452027	Eh
Nuclear Repulsion	381.15815375	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF113_orca
O	-0.961972	2.329650	-1.131892
H	-1.436762	2.834767	-0.465576
H	-0.037775	2.282760	-0.795957
H	1.724699	1.197420	-0.086736
O	-1.951985	-0.849601	1.673447
H	-1.927794	-0.621403	0.708358
O	-1.869251	-0.255057	-0.921540
H	-1.562940	0.674637	-0.994008
H	-2.314683	-1.740178	1.704180
H	-1.129220	-0.785616	-1.280343
O	1.586370	2.161249	-0.214065
H	2.133848	2.385886	-0.972521
O	0.341926	-1.645174	-1.874756
H	0.943137	-1.297621	-1.182902
H	0.553959	-1.125229	-2.655772
O	0.617731	-1.117850	2.367757
H	0.799434	-0.383415	2.962279
H	-0.338663	-1.020169	2.131399
O	1.857836	-0.528320	0.107379
H	1.422605	-0.759785	0.971754
H	2.770336	-0.825441	0.184870

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	0.984475
O1	H2	0.961533
H4	O11	0.981995
O5	H9	0.962092
O5	H6	0.991996
O7	H8	0.981534
O7	H10	0.978713
O11	H12	0.962003
O13	H14	0.980260
O13	H15	0.961918
O16	H17	0.962220
O16	H18	0.989998
O19	H21	0.962778
O19	H20	0.995061

Solvation input


CPCM Dielectric	-0.06451718Eh
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	-534.00687717	Eh
Nuclear Repulsion	381.15815375	Eh
Electronic Energy	-915.16503092	Eh
One Electron Energy	-1495.59807094	Eh
Two Electron Energy	580.43304001	Eh
Potential Energy	-1064.70778742	Eh
Kinetic Energy	530.70091025	Eh
Virial Ratio	2.00622944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.96343	0.35599	2.31942
y	0.52174	-0.02086	0.50088
z	0.18009	0.11910	0.29919
μ [Debye]			6.07917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00687717	Eh
Dispersion correction	-0.00682032	Eh
Final Single Point Energy	-533.95824445	Eh
CPCM Dielectric	-0.06451718	Eh
Nuclear Repulsion	381.15815375	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF113_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496009
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