/7H2O/7H2O-solo/water CONF30

Title:	/7H2O/7H2O-solo/water CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496079
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF30_orca
O	-0.915966	1.594209	-1.190041
H	-0.213397	2.065023	-0.702208
H	-1.364462	1.061695	-0.510471
H	2.886782	-0.254661	0.469805
O	0.164419	-0.828301	2.320671
H	0.884413	-0.549320	1.714729
O	-1.235350	-2.419174	-0.831655
H	-1.836302	-2.474686	-1.579941
H	0.144100	-1.787555	2.241737
H	-1.606122	-1.709457	-0.272322
O	1.972949	0.046851	0.479709
H	1.569978	-0.261148	-0.373307
O	0.691851	-0.619192	-1.770273
H	0.088669	-1.334892	-1.486245
H	0.130457	0.182382	-1.722306
O	-1.935830	-0.229670	0.733014
H	-1.215211	-0.391303	1.387099
H	-2.752434	-0.191579	1.241578
O	1.260430	2.710112	0.219536
H	1.622202	1.812959	0.362015
H	1.798528	3.075017	-0.489012

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	0.972900
O1	H2	0.976345
H4	O11	0.962340
O5	H6	0.981523
O5	H9	0.962711
O7	H10	0.976741
O7	H8	0.961331
O11	H12	0.992414
O13	H15	0.979788
O13	H14	0.978124
O16	H18	0.962772
O16	H17	0.986531
O19	H20	0.977785
O19	H21	0.961637

Solvation input


CPCM Dielectric	-0.06206057Eh
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	-534.01018279	Eh
Nuclear Repulsion	392.95238511	Eh
Electronic Energy	-926.96256790	Eh
One Electron Energy	-1518.85754776	Eh
Two Electron Energy	591.89497986	Eh
Potential Energy	-1064.67667143	Eh
Kinetic Energy	530.66648864	Eh
Virial Ratio	2.00630093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11003	0.06946	0.17949
y	-1.05476	-0.14295	-1.19772
z	0.29901	0.29142	0.59043
μ [Debye]			3.42468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01018279	Eh
Dispersion correction	-0.00756086	Eh
Final Single Point Energy	-533.95828522	Eh
CPCM Dielectric	-0.06206057	Eh
Nuclear Repulsion	392.95238511	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF30_orca
O	-0.916672	1.594631	-1.190208
H	-0.213076	2.065344	-0.703455
H	-1.363922	1.062893	-0.508999
H	2.886578	-0.253749	0.469891
O	0.164081	-0.827922	2.321886
H	0.883055	-0.550837	1.713774
O	-1.235717	-2.420322	-0.834313
H	-1.839576	-2.467773	-1.581536
H	0.144873	-1.787389	2.246845
H	-1.603953	-1.714665	-0.267191
O	1.972872	0.048386	0.479731
H	1.567400	-0.266076	-0.369709
O	0.693536	-0.618093	-1.770129
H	0.088744	-1.334304	-1.490191
H	0.131443	0.182919	-1.722485
O	-1.936417	-0.232135	0.731951
H	-1.213451	-0.387859	1.385606
H	-2.751925	-0.195598	1.241187
O	1.260744	2.711268	0.218558
H	1.621827	1.814149	0.361797
H	1.799256	3.074446	-0.490897

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	0.973049
O1	H2	0.976497
H4	O11	0.962414
O5	H6	0.981580
O5	H9	0.962589
O7	H10	0.977332
O7	H8	0.961894
O11	H12	0.992392
O13	H15	0.979714
O13	H14	0.978313
O16	H18	0.962138
O16	H17	0.987013
O19	H20	0.977610
O19	H21	0.961883

Solvation input


CPCM Dielectric	-0.06210499Eh
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	-534.01006172	Eh
Nuclear Repulsion	392.86702538	Eh
Electronic Energy	-926.87708710	Eh
One Electron Energy	-1518.68216563	Eh
Two Electron Energy	591.80507853	Eh
Potential Energy	-1064.67223800	Eh
Kinetic Energy	530.66217628	Eh
Virial Ratio	2.00630888

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11022	0.06950	0.17972
y	-1.05720	-0.14302	-1.20022
z	0.30771	0.29150	0.59921
μ [Debye]			3.44025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01006172	Eh
Dispersion correction	-0.00755917	Eh
Final Single Point Energy	-533.95819422	Eh
CPCM Dielectric	-0.06210499	Eh
Nuclear Repulsion	392.86702538	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF30_orca
O	-0.916029	1.595275	-1.190546
H	-0.213379	2.065822	-0.702204
H	-1.364200	1.063474	-0.509907
H	2.885799	-0.254036	0.470709
O	0.164334	-0.828886	2.323594
H	0.882617	-0.550028	1.715474
O	-1.237430	-2.420145	-0.831708
H	-1.837835	-2.471090	-1.581779
H	0.146359	-1.788188	2.247099
H	-1.606782	-1.708854	-0.272232
O	1.971745	0.047173	0.479655
H	1.569504	-0.261169	-0.373524
O	0.693201	-0.619155	-1.770991
H	0.089071	-1.334305	-1.486867
H	0.131489	0.182050	-1.722666
O	-1.935367	-0.230823	0.733103
H	-1.214763	-0.393762	1.387739
H	-2.752178	-0.196229	1.239933
O	1.261378	2.711335	0.218234
H	1.622496	1.814127	0.360432
H	1.799671	3.074728	-0.491435

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	0.973108
O1	H2	0.976529
H4	O11	0.962446
O5	H6	0.981581
O5	H9	0.962515
O7	H10	0.977430
O7	H8	0.962127
O11	H12	0.992364
O13	H15	0.979686
O13	H14	0.978335
O16	H18	0.961901
O16	H17	0.987101
O19	H20	0.977552
O19	H21	0.962000

Solvation input


CPCM Dielectric	-0.06215619Eh
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	-534.01013145	Eh
Nuclear Repulsion	392.83034621	Eh
Electronic Energy	-926.84047766	Eh
One Electron Energy	-1518.60881689	Eh
Two Electron Energy	591.76833923	Eh
Potential Energy	-1064.67255627	Eh
Kinetic Energy	530.66242481	Eh
Virial Ratio	2.00630854

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11170	0.07023	0.18194
y	-1.05461	-0.14188	-1.19649
z	0.29806	0.29135	0.58941
μ [Debye]			3.42162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01013145	Eh
Dispersion correction	-0.0075574	Eh
Final Single Point Energy	-533.9582731	Eh
CPCM Dielectric	-0.06215619	Eh
Nuclear Repulsion	392.83034621	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF30_orca
O	-0.916655	1.595434	-1.190724
H	-0.213516	2.066037	-0.703144
H	-1.363554	1.063138	-0.509704
H	2.885566	-0.253778	0.470852
O	0.164044	-0.828441	2.324470
H	0.883444	-0.550194	1.717474
O	-1.237148	-2.419566	-0.834678
H	-1.841167	-2.468171	-1.581835
H	0.145437	-1.787786	2.248108
H	-1.605809	-1.712201	-0.269752
O	1.971619	0.047627	0.480358
H	1.568333	-0.262213	-0.371801
O	0.693959	-0.618501	-1.770711
H	0.089297	-1.334115	-1.489223
H	0.131719	0.182348	-1.723044
O	-1.935118	-0.233789	0.732611
H	-1.213590	-0.392309	1.387207
H	-2.751485	-0.197272	1.240294
O	1.261210	2.711683	0.216959
H	1.622475	1.814687	0.360378
H	1.800637	3.074698	-0.491982

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	0.973060
O1	H2	0.976527
H4	O11	0.962411
O5	H6	0.981530
O5	H9	0.962559
O7	H10	0.977455
O7	H8	0.962001
O11	H12	0.992379
O13	H15	0.979666
O13	H14	0.978241
O16	H18	0.962045
O16	H17	0.987029
O19	H20	0.977591
O19	H21	0.961956

Solvation input


CPCM Dielectric	-0.06208578Eh
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	-534.01014166	Eh
Nuclear Repulsion	392.81281220	Eh
Electronic Energy	-926.82295386	Eh
One Electron Energy	-1518.57599688	Eh
Two Electron Energy	591.75304301	Eh
Potential Energy	-1064.67352863	Eh
Kinetic Energy	530.66338697	Eh
Virial Ratio	2.00630674

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11151	0.07009	0.18159
y	-1.05379	-0.14168	-1.19547
z	0.30569	0.29203	0.59772
μ [Debye]			3.42851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01014166	Eh
Dispersion correction	-0.00755631	Eh
Final Single Point Energy	-533.95828932	Eh
CPCM Dielectric	-0.06208578	Eh
Nuclear Repulsion	392.8128122	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF30_orca
O	-0.916655	1.595434	-1.190724
H	-0.213516	2.066037	-0.703144
H	-1.363554	1.063138	-0.509704
H	2.885566	-0.253778	0.470852
O	0.164044	-0.828441	2.324470
H	0.883444	-0.550194	1.717474
O	-1.237148	-2.419566	-0.834678
H	-1.841167	-2.468171	-1.581835
H	0.145437	-1.787786	2.248108
H	-1.605809	-1.712201	-0.269752
O	1.971619	0.047627	0.480358
H	1.568333	-0.262213	-0.371801
O	0.693959	-0.618501	-1.770711
H	0.089297	-1.334115	-1.489223
H	0.131719	0.182348	-1.723044
O	-1.935118	-0.233789	0.732611
H	-1.213590	-0.392309	1.387207
H	-2.751485	-0.197272	1.240294
O	1.261210	2.711683	0.216959
H	1.622475	1.814687	0.360378
H	1.800637	3.074698	-0.491982

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	0.973060
O1	H2	0.976527
H4	O11	0.962411
O5	H6	0.981530
O5	H9	0.962559
O7	H10	0.977455
O7	H8	0.962001
O11	H12	0.992379
O13	H15	0.979666
O13	H14	0.978241
O16	H18	0.962045
O16	H17	0.987029
O19	H20	0.977591
O19	H21	0.961956

Solvation input


CPCM Dielectric	-0.06209112Eh
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	-534.01012485	Eh
Nuclear Repulsion	392.81281220	Eh
Electronic Energy	-926.82293705	Eh
One Electron Energy	-1518.57567004	Eh
Two Electron Energy	591.75273299	Eh
Potential Energy	-1064.67328481	Eh
Kinetic Energy	530.66315996	Eh
Virial Ratio	2.00630714

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11151	0.07012	0.18163
y	-1.05379	-0.14159	-1.19538
z	0.30569	0.29200	0.59769
μ [Debye]			3.42828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01012485	Eh
Dispersion correction	-0.00755631	Eh
Final Single Point Energy	-533.95827251	Eh
CPCM Dielectric	-0.06209112	Eh
Nuclear Repulsion	392.8128122	Eh

Report data

This HTML file

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

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