/7H2O/7H2O-solo/water CONF152

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF152_orca
O	0.867560	1.041572	1.313271
H	0.318771	0.277464	1.516286
H	0.335605	1.556537	0.664353
H	2.299486	0.381988	0.641288
O	-3.034162	1.272857	0.300236
H	-2.707093	0.363869	0.491344
O	-1.983261	-1.185688	0.757814
H	-1.362807	-1.198898	-0.008068
H	-3.238817	1.643243	1.164528
H	-2.631191	-1.869311	0.562395
O	3.113680	-0.060930	0.305264
H	3.586732	-0.324490	1.100369
O	-0.300637	-1.053805	-1.351783
H	0.524945	-1.544011	-1.126379
H	-0.053420	-0.127408	-1.265335
O	2.005174	-2.305211	-0.688439
H	2.447857	-2.480917	-1.524398
H	2.466336	-1.512442	-0.324234
O	-0.696401	2.456978	-0.396647
H	-0.520615	2.176104	-1.300254
H	-1.568921	2.056219	-0.172591

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	0.962416
O1	H3	0.984510
H4	O11	0.985901
O5	H9	0.962325
O5	H6	0.984762
O7	H10	0.961947
O7	H8	0.985755
O11	H12	0.961995
O13	H15	0.962705
O13	H14	0.986253
O16	H18	0.986812
O16	H17	0.962117
O19	H21	0.985951
O19	H20	0.962443

Solvation input


CPCM Dielectric	-0.06814394Eh
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	-534.00147571	Eh
Nuclear Repulsion	374.48562179	Eh
Electronic Energy	-908.48709750	Eh
One Electron Energy	-1481.61836882	Eh
Two Electron Energy	573.13127132	Eh
Potential Energy	-1064.69882810	Eh
Kinetic Energy	530.69735240	Eh
Virial Ratio	2.00622600

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03915	-0.00779	-0.04694
y	-0.77709	0.01337	-0.76373
z	-0.05005	0.01367	-0.03638
μ [Debye]			1.94710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00147571	Eh
Dispersion correction	-0.00694895	Eh
Final Single Point Energy	-533.95658204	Eh
CPCM Dielectric	-0.06814394	Eh
Nuclear Repulsion	374.48562179	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF152_orca
O	0.862867	1.041676	1.316394
H	0.318098	0.271846	1.506689
H	0.335892	1.556986	0.663272
H	2.296591	0.377750	0.652464
O	-3.035354	1.272387	0.299508
H	-2.708908	0.362983	0.491194
O	-1.985092	-1.185680	0.759674
H	-1.362620	-1.201352	-0.004661
H	-3.235774	1.644843	1.163700
H	-2.637846	-1.863521	0.560248
O	3.108985	-0.057903	0.302333
H	3.597416	-0.319352	1.089442
O	-0.300513	-1.059016	-1.346556
H	0.527990	-1.543710	-1.121358
H	-0.058283	-0.130865	-1.268456
O	2.008544	-2.307263	-0.687733
H	2.448516	-2.478462	-1.526097
H	2.467005	-1.513089	-0.323150
O	-0.697815	2.459828	-0.392027
H	-0.511930	2.186324	-1.295546
H	-1.568948	2.049320	-0.180243

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	0.962093
O1	H3	0.984792
H4	O11	0.986088
O5	H9	0.962143
O5	H6	0.985051
O7	H10	0.961939
O7	H8	0.985863
O11	H12	0.962528
O13	H15	0.962413
O13	H14	0.985931
O16	H18	0.986823
O16	H17	0.962153
O19	H21	0.986023
O19	H20	0.962135

Solvation input


CPCM Dielectric	-0.06838949Eh
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	-534.00154853	Eh
Nuclear Repulsion	374.47499276	Eh
Electronic Energy	-908.47654128	Eh
One Electron Energy	-1481.59304134	Eh
Two Electron Energy	573.11650005	Eh
Potential Energy	-1064.70104582	Eh
Kinetic Energy	530.69949729	Eh
Virial Ratio	2.00622207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01335	-0.00705	-0.02041
y	-0.77273	0.01407	-0.75866
z	-0.07965	0.01147	-0.06818
μ [Debye]			1.93683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00154853	Eh
Dispersion correction	-0.00694926	Eh
Final Single Point Energy	-533.9566554	Eh
CPCM Dielectric	-0.06838949	Eh
Nuclear Repulsion	374.47499276	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF152_orca
O	0.860381	1.037379	1.319256
H	0.315714	0.265060	1.499415
H	0.336200	1.558552	0.668190
H	2.294133	0.377080	0.653493
O	-3.033312	1.270782	0.294780
H	-2.707182	0.361942	0.490069
O	-1.988907	-1.186932	0.761394
H	-1.364831	-1.203617	-0.001834
H	-3.234298	1.646115	1.157640
H	-2.645540	-1.859865	0.557972
O	3.107006	-0.054405	0.298940
H	3.603561	-0.311569	1.082380
O	-0.301473	-1.062660	-1.341232
H	0.528512	-1.544825	-1.116216
H	-0.062195	-0.133235	-1.269004
O	2.011912	-2.307186	-0.687135
H	2.449205	-2.476768	-1.527248
H	2.469667	-1.512022	-0.323901
O	-0.693060	2.460490	-0.389956
H	-0.510275	2.183235	-1.292751
H	-1.566395	2.056191	-0.175131

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	0.962079
O1	H3	0.985025
H4	O11	0.986230
O5	H9	0.962184
O5	H6	0.985134
O7	H10	0.961970
O7	H8	0.986036
O11	H12	0.962537
O13	H15	0.962446
O13	H14	0.985896
O16	H18	0.986795
O16	H17	0.962171
O19	H21	0.986064
O19	H20	0.961935

Solvation input


CPCM Dielectric	-0.06835051Eh
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	-534.00158244	Eh
Nuclear Repulsion	374.52211047	Eh
Electronic Energy	-908.52369291	Eh
One Electron Energy	-1481.68573031	Eh
Two Electron Energy	573.16203739	Eh
Potential Energy	-1064.69981835	Eh
Kinetic Energy	530.69823591	Eh
Virial Ratio	2.00622453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01566	-0.00687	-0.02253
y	-0.75633	0.01428	-0.74205
z	-0.09074	0.00981	-0.08093
μ [Debye]			1.89820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00158244	Eh
Dispersion correction	-0.00695171	Eh
Final Single Point Energy	-533.9566686	Eh
CPCM Dielectric	-0.06835051	Eh
Nuclear Repulsion	374.52211047	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF152_orca
O	0.860381	1.037379	1.319256
H	0.315714	0.265060	1.499415
H	0.336200	1.558552	0.668190
H	2.294133	0.377080	0.653493
O	-3.033312	1.270782	0.294780
H	-2.707182	0.361942	0.490069
O	-1.988907	-1.186932	0.761394
H	-1.364831	-1.203617	-0.001834
H	-3.234298	1.646115	1.157640
H	-2.645540	-1.859865	0.557972
O	3.107006	-0.054405	0.298940
H	3.603561	-0.311569	1.082380
O	-0.301473	-1.062660	-1.341232
H	0.528512	-1.544825	-1.116216
H	-0.062195	-0.133235	-1.269004
O	2.011912	-2.307186	-0.687135
H	2.449205	-2.476768	-1.527248
H	2.469667	-1.512022	-0.323901
O	-0.693060	2.460490	-0.389956
H	-0.510275	2.183235	-1.292751
H	-1.566395	2.056191	-0.175131

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	0.962079
O1	H3	0.985025
H4	O11	0.986230
O5	H9	0.962184
O5	H6	0.985134
O7	H10	0.961970
O7	H8	0.986036
O11	H12	0.962537
O13	H15	0.962446
O13	H14	0.985896
O16	H18	0.986795
O16	H17	0.962171
O19	H21	0.986064
O19	H20	0.961935

Solvation input


CPCM Dielectric	-0.06835102Eh
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	-534.00158706	Eh
Nuclear Repulsion	374.52211047	Eh
Electronic Energy	-908.52369754	Eh
One Electron Energy	-1481.68605349	Eh
Two Electron Energy	573.16235596	Eh
Potential Energy	-1064.70010352	Eh
Kinetic Energy	530.69851645	Eh
Virial Ratio	2.00622401

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01566	-0.00684	-0.02251
y	-0.75633	0.01429	-0.74204
z	-0.09074	0.00991	-0.08084
μ [Debye]			1.89814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00158706	Eh
Dispersion correction	-0.00695171	Eh
Final Single Point Energy	-533.95667322	Eh
CPCM Dielectric	-0.06835102	Eh
Nuclear Repulsion	374.52211047	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF152_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496043
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