/7H2O/7H2O-solo/water CONF71

Title:	/7H2O/7H2O-solo/water CONF71_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496147
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 CONF71_orca
O	-1.888723	1.317333	-0.894001
H	-1.087145	1.627486	-0.428410
H	-2.539895	1.215817	-0.192755
H	1.333295	-0.735442	0.544438
O	-0.989757	0.553985	2.582691
H	-0.550423	1.189263	1.989077
O	-1.164431	-1.328587	-1.372971
H	-0.310830	-1.245214	-1.838751
H	-0.443768	0.551042	3.374812
H	-1.454637	-0.403343	-1.238694
O	1.969762	-0.110217	0.109452
H	2.809760	-0.223560	0.565579
O	1.430511	-1.006358	-2.461420
H	1.765554	-1.906222	-2.517933
H	1.752939	-0.681686	-1.598565
O	0.007927	-1.633357	1.110029
H	-0.406467	-0.941340	1.661523
H	-0.483710	-1.599776	0.259950
O	0.342511	2.019691	0.595723
H	1.042771	1.356336	0.413739
H	0.764767	2.883328	0.549332

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	0.962329
O1	H2	0.977495
H4	O11	0.992577
O5	H6	0.974151
O5	H9	0.962065
O7	H8	0.975980
O7	H10	0.978941
O11	H12	0.962546
O13	H15	0.976673
O13	H14	0.961875
O16	H18	0.982583
O16	H17	0.977116
O19	H21	0.962456
O19	H20	0.981592

Solvation input


CPCM Dielectric	-0.06829715Eh
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	-534.00931578	Eh
Nuclear Repulsion	392.72935062	Eh
Electronic Energy	-926.73866640	Eh
One Electron Energy	-1518.34825272	Eh
Two Electron Energy	591.60958632	Eh
Potential Energy	-1064.67071622	Eh
Kinetic Energy	530.66140044	Eh
Virial Ratio	2.00630895

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.31114	0.28533	2.59646
y	1.21667	0.39293	1.60959
z	1.83480	0.16454	1.99934
μ [Debye]			9.28009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00931578	Eh
Dispersion correction	-0.00757747	Eh
Final Single Point Energy	-533.95760626	Eh
CPCM Dielectric	-0.06829715	Eh
Nuclear Repulsion	392.72935062	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF71_orca
O	-1.888574	1.317064	-0.894723
H	-1.087929	1.628491	-0.428450
H	-2.540876	1.216644	-0.194375
H	1.335632	-0.736509	0.541274
O	-0.989631	0.553800	2.583149
H	-0.551072	1.187250	1.987009
O	-1.163130	-1.328249	-1.372604
H	-0.310398	-1.247538	-1.840523
H	-0.440584	0.550497	3.373002
H	-1.452180	-0.402216	-1.241766
O	1.970489	-0.107850	0.109239
H	2.810641	-0.221246	0.565052
O	1.432099	-1.007945	-2.462313
H	1.762723	-1.909861	-2.510967
H	1.750913	-0.679665	-1.599527
O	0.008725	-1.632049	1.107985
H	-0.402995	-0.941765	1.663884
H	-0.491645	-1.600276	0.262967
O	0.341128	2.020169	0.594149
H	1.041430	1.357433	0.409845
H	0.765243	2.882982	0.560537

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	0.962325
O1	H2	0.977461
H4	O11	0.992426
O5	H6	0.974154
O5	H9	0.961941
O7	H8	0.976020
O7	H10	0.978880
O11	H12	0.962538
O13	H15	0.976632
O13	H14	0.961838
O16	H18	0.982566
O16	H17	0.977256
O19	H21	0.962003
O19	H20	0.981636

Solvation input


CPCM Dielectric	-0.06818552Eh
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	-534.00933327	Eh
Nuclear Repulsion	392.73785574	Eh
Electronic Energy	-926.74718901	Eh
One Electron Energy	-1518.36816162	Eh
Two Electron Energy	591.62097261	Eh
Potential Energy	-1064.67286553	Eh
Kinetic Energy	530.66353226	Eh
Virial Ratio	2.00630494

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.30288	0.28536	2.58824
y	1.21053	0.39289	1.60342
z	1.84634	0.16403	2.01037
μ [Debye]			9.27376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00933327	Eh
Dispersion correction	-0.00757729	Eh
Final Single Point Energy	-533.95763091	Eh
CPCM Dielectric	-0.06818552	Eh
Nuclear Repulsion	392.73785574	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF71_orca
O	-1.888549	1.317563	-0.895766
H	-1.087845	1.628878	-0.429507
H	-2.540871	1.217087	-0.195442
H	1.334475	-0.733626	0.543348
O	-0.988554	0.553368	2.583138
H	-0.550726	1.187070	1.986683
O	-1.164023	-1.328332	-1.373093
H	-0.311031	-1.246335	-1.840185
H	-0.438879	0.550279	3.372537
H	-1.453359	-0.402688	-1.240122
O	1.969824	-0.107521	0.108309
H	2.810282	-0.220219	0.563777
O	1.431505	-1.009887	-2.461967
H	1.761951	-1.911915	-2.509296
H	1.751341	-0.680431	-1.600118
O	0.008732	-1.632693	1.108979
H	-0.405638	-0.940957	1.660953
H	-0.485622	-1.601470	0.260421
O	0.340388	2.020399	0.593606
H	1.041327	1.357616	0.411660
H	0.765281	2.882976	0.564927

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	0.962327
O1	H2	0.977467
H4	O11	0.992439
O5	H6	0.974182
O5	H9	0.961927
O7	H8	0.975958
O7	H10	0.978884
O11	H12	0.962560
O13	H15	0.976535
O13	H14	0.961816
O16	H18	0.982554
O16	H17	0.977178
O19	H21	0.961975
O19	H20	0.981683

Solvation input


CPCM Dielectric	-0.06835025Eh
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	-534.00931594	Eh
Nuclear Repulsion	392.73035077	Eh
Electronic Energy	-926.73966671	Eh
One Electron Energy	-1518.34517871	Eh
Two Electron Energy	591.60551200	Eh
Potential Energy	-1064.67222249	Eh
Kinetic Energy	530.66290655	Eh
Virial Ratio	2.00630609

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.30734	0.28603	2.59337
y	1.21564	0.39379	1.60943
z	1.85052	0.16432	2.01485
μ [Debye]			9.29598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00931594	Eh
Dispersion correction	-0.00757823	Eh
Final Single Point Energy	-533.95760838	Eh
CPCM Dielectric	-0.06835025	Eh
Nuclear Repulsion	392.73035077	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF71_orca
O	-1.888179	1.318466	-0.896935
H	-1.087889	1.629932	-0.430030
H	-2.540881	1.217192	-0.197080
H	1.334112	-0.733754	0.540659
O	-0.987321	0.551819	2.582412
H	-0.550001	1.186575	1.986645
O	-1.165350	-1.328095	-1.373627
H	-0.311464	-1.247636	-1.839320
H	-0.438889	0.550179	3.372739
H	-1.453539	-0.401944	-1.241530
O	1.969259	-0.105784	0.107975
H	2.809415	-0.218802	0.563932
O	1.431370	-1.011754	-2.461154
H	1.761981	-1.913754	-2.508178
H	1.751641	-0.682116	-1.599578
O	0.009538	-1.633674	1.107516
H	-0.401759	-0.943200	1.663395
H	-0.486812	-1.597747	0.260359
O	0.339761	2.021008	0.595508
H	1.040581	1.358450	0.412234
H	0.764438	2.883791	0.566902

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	0.962327
O1	H2	0.977484
H4	O11	0.992458
O5	H6	0.974219
O5	H9	0.961976
O7	H8	0.975943
O7	H10	0.978907
O11	H12	0.962565
O13	H15	0.976498
O13	H14	0.961831
O16	H18	0.982512
O16	H17	0.977201
O19	H21	0.962062
O19	H20	0.981693

Solvation input


CPCM Dielectric	-0.06838833Eh
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	-534.00934246	Eh
Nuclear Repulsion	392.72843917	Eh
Electronic Energy	-926.73778163	Eh
One Electron Energy	-1518.34154955	Eh
Two Electron Energy	591.60376792	Eh
Potential Energy	-1064.67231687	Eh
Kinetic Energy	530.66297441	Eh
Virial Ratio	2.00630601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.30795	0.28594	2.59389
y	1.21791	0.39426	1.61217
z	1.85430	0.16357	2.01787
μ [Debye]			9.30421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00934246	Eh
Dispersion correction	-0.00757799	Eh
Final Single Point Energy	-533.95762797	Eh
CPCM Dielectric	-0.06838833	Eh
Nuclear Repulsion	392.72843917	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF71_orca
O	-1.888179	1.318466	-0.896935
H	-1.087889	1.629932	-0.430030
H	-2.540881	1.217192	-0.197080
H	1.334112	-0.733754	0.540659
O	-0.987321	0.551819	2.582412
H	-0.550001	1.186575	1.986645
O	-1.165350	-1.328095	-1.373627
H	-0.311464	-1.247636	-1.839320
H	-0.438889	0.550179	3.372739
H	-1.453539	-0.401944	-1.241530
O	1.969259	-0.105784	0.107975
H	2.809415	-0.218802	0.563932
O	1.431370	-1.011754	-2.461154
H	1.761981	-1.913754	-2.508178
H	1.751641	-0.682116	-1.599578
O	0.009538	-1.633674	1.107516
H	-0.401759	-0.943200	1.663395
H	-0.486812	-1.597747	0.260359
O	0.339761	2.021008	0.595508
H	1.040581	1.358450	0.412234
H	0.764438	2.883791	0.566902

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	0.962327
O1	H2	0.977484
H4	O11	0.992458
O5	H6	0.974219
O5	H9	0.961976
O7	H8	0.975943
O7	H10	0.978907
O11	H12	0.962565
O13	H15	0.976498
O13	H14	0.961831
O16	H18	0.982512
O16	H17	0.977201
O19	H21	0.962062
O19	H20	0.981693

Solvation input


CPCM Dielectric	-0.06838276Eh
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	-534.00935175	Eh
Nuclear Repulsion	392.72843917	Eh
Electronic Energy	-926.73779091	Eh
One Electron Energy	-1518.34161612	Eh
Two Electron Energy	591.60382521	Eh
Potential Energy	-1064.67243608	Eh
Kinetic Energy	530.66308433	Eh
Virial Ratio	2.00630582

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.30795	0.28591	2.59386
y	1.21791	0.39436	1.61226
z	1.85430	0.16322	2.01752
μ [Debye]			9.30376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00935175	Eh
Dispersion correction	-0.00757799	Eh
Final Single Point Energy	-533.95763725	Eh
CPCM Dielectric	-0.06838276	Eh
Nuclear Repulsion	392.72843917	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