/7H2O/7H2O-solo/water CONF46

Title:	/7H2O/7H2O-solo/water CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496105
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 CONF46_orca
O	-1.697821	0.837414	-1.120552
H	-1.246344	1.157503	-0.315960
H	-1.065317	0.204489	-1.492148
H	0.497125	-2.238416	-1.519383
O	-3.129057	-1.256806	0.121134
H	-3.023078	-2.006719	-0.496556
O	-0.586334	-1.383003	1.379058
H	-1.513261	-1.443177	1.078313
H	-2.740149	-0.487839	-0.356548
H	-0.446420	-0.422944	1.499108
O	0.428802	-1.342603	-1.173708
H	0.117324	-1.436162	-0.244785
O	2.704426	0.142015	-1.285738
H	2.537145	0.746315	-2.029853
H	1.903184	-0.440765	-1.250960
O	-0.275894	1.368020	1.262264
H	0.685136	1.560050	1.119204
H	-0.565408	1.956824	1.967671
O	2.345088	1.742341	0.863054
H	2.749252	1.280587	1.608229
H	2.510959	1.157073	0.081526

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	0.976553
O1	H3	0.968885
H4	O11	0.962622
O5	H9	0.985261
O5	H6	0.977314
O7	H10	0.977600
O7	H8	0.976351
O11	H12	0.984210
O13	H14	0.973072
O13	H15	0.991378
O16	H17	0.990414
O16	H18	0.963383
O19	H21	0.990373
O19	H20	0.965324

Solvation input


CPCM Dielectric	-0.06096941Eh
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	-534.00618768	Eh
Nuclear Repulsion	384.17009420	Eh
Electronic Energy	-918.17628188	Eh
One Electron Energy	-1501.16449565	Eh
Two Electron Energy	582.98821376	Eh
Potential Energy	-1064.56673271	Eh
Kinetic Energy	530.56054503	Eh
Virial Ratio	2.00649434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68397	0.17935	0.86332
y	-0.52267	0.08555	-0.43712
z	-0.36887	-0.04800	-0.41687
μ [Debye]			2.67817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00618768	Eh
Dispersion correction	-0.00729997	Eh
Final Single Point Energy	-533.95600865	Eh
CPCM Dielectric	-0.06096941	Eh
Nuclear Repulsion	384.1700942	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF46_orca
O	-1.700153	0.837858	-1.120494
H	-1.257961	1.147391	-0.307792
H	-1.070282	0.200759	-1.482960
H	0.498584	-2.236572	-1.518979
O	-3.122282	-1.251852	0.118461
H	-3.027207	-1.988171	-0.496622
O	-0.580862	-1.383284	1.378707
H	-1.504271	-1.450068	1.070383
H	-2.733518	-0.490386	-0.359337
H	-0.449451	-0.421072	1.490488
O	0.436145	-1.341532	-1.171634
H	0.118707	-1.436414	-0.244567
O	2.700876	0.138964	-1.283959
H	2.539883	0.732521	-2.025938
H	1.901450	-0.435851	-1.252164
O	-0.277813	1.375326	1.258386
H	0.687331	1.556619	1.134364
H	-0.569861	1.957166	1.966762
O	2.341561	1.741814	0.858329
H	2.749467	1.284982	1.601071
H	2.509018	1.156001	0.080871

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	0.975617
O1	H3	0.966444
H4	O11	0.962104
O5	H9	0.979418
O5	H6	0.964122
O7	H10	0.977556
O7	H8	0.975811
O11	H12	0.984491
O13	H14	0.963723
O13	H15	0.985142
O16	H17	0.989824
O16	H18	0.962095
O19	H21	0.987755
O19	H20	0.962678

Solvation input


CPCM Dielectric	-0.06106219Eh
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	-534.00663026	Eh
Nuclear Repulsion	384.65419279	Eh
Electronic Energy	-918.66082305	Eh
One Electron Energy	-1502.06110671	Eh
Two Electron Energy	583.40028366	Eh
Potential Energy	-1064.65735101	Eh
Kinetic Energy	530.65072075	Eh
Virial Ratio	2.00632414

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66335	0.18038	0.84373
y	-0.54743	0.08434	-0.46309
z	-0.34960	-0.04838	-0.39799
μ [Debye]			2.64728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00663026	Eh
Dispersion correction	-0.00731107	Eh
Final Single Point Energy	-533.95651596	Eh
CPCM Dielectric	-0.06106219	Eh
Nuclear Repulsion	384.65419279	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF46_orca
O	-1.703132	0.834637	-1.115930
H	-1.258322	1.147338	-0.306413
H	-1.071731	0.200869	-1.480182
H	0.498059	-2.236110	-1.519654
O	-3.121039	-1.251613	0.118796
H	-3.028123	-1.979564	-0.502348
O	-0.577056	-1.385947	1.374367
H	-1.501474	-1.451182	1.069727
H	-2.735809	-0.486699	-0.353005
H	-0.446962	-0.423938	1.488343
O	0.437039	-1.340690	-1.173377
H	0.125888	-1.435332	-0.244143
O	2.701800	0.135946	-1.281200
H	2.545355	0.723178	-2.026767
H	1.902833	-0.436638	-1.249298
O	-0.282100	1.375136	1.260669
H	0.680583	1.558863	1.124341
H	-0.568686	1.957879	1.970129
O	2.336590	1.742124	0.859438
H	2.749804	1.286296	1.599169
H	2.505849	1.159652	0.080729

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	0.975170
O1	H3	0.965924
H4	O11	0.961981
O5	H9	0.977799
O5	H6	0.961439
O7	H10	0.977434
O7	H8	0.975505
O11	H12	0.984504
O13	H14	0.961866
O13	H15	0.983473
O16	H17	0.989495
O16	H18	0.961798
O19	H21	0.987071
O19	H20	0.962147

Solvation input


CPCM Dielectric	-0.06070945Eh
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	-534.00667522	Eh
Nuclear Repulsion	384.82258797	Eh
Electronic Energy	-918.82926319	Eh
One Electron Energy	-1502.38979479	Eh
Two Electron Energy	583.56053160	Eh
Potential Energy	-1064.68053902	Eh
Kinetic Energy	530.67386380	Eh
Virial Ratio	2.00628034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67676	0.18105	0.85781
y	-0.52819	0.08609	-0.44211
z	-0.36199	-0.04579	-0.40778
μ [Debye]			2.66293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00667522	Eh
Dispersion correction	-0.00731535	Eh
Final Single Point Energy	-533.95654792	Eh
CPCM Dielectric	-0.06070945	Eh
Nuclear Repulsion	384.82258797	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF46_orca
O	-1.703995	0.837048	-1.115175
H	-1.262390	1.146769	-0.302597
H	-1.074039	0.199231	-1.475155
H	0.498498	-2.235946	-1.522316
O	-3.121043	-1.246658	0.120342
H	-3.031847	-1.975432	-0.500650
O	-0.571684	-1.387086	1.372042
H	-1.495399	-1.454431	1.065480
H	-2.734157	-0.483493	-0.352820
H	-0.445250	-0.424587	1.485667
O	0.439526	-1.341007	-1.174429
H	0.124682	-1.437259	-0.246407
O	2.705659	0.132147	-1.280791
H	2.551197	0.717383	-2.028394
H	1.906586	-0.439875	-1.248658
O	-0.285216	1.377965	1.259315
H	0.679649	1.558116	1.133014
H	-0.575125	1.956340	1.971085
O	2.333316	1.744411	0.855706
H	2.748271	1.293136	1.597329
H	2.502127	1.157441	0.080808

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	0.975308
O1	H3	0.966044
H4	O11	0.961987
O5	H9	0.977744
O5	H6	0.961612
O7	H10	0.977395
O7	H8	0.975584
O11	H12	0.984691
O13	H14	0.961910
O13	H15	0.983239
O16	H17	0.989632
O16	H18	0.961864
O19	H21	0.986660
O19	H20	0.962207

Solvation input


CPCM Dielectric	-0.06093290Eh
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	-534.00668192	Eh
Nuclear Repulsion	384.79210183	Eh
Electronic Energy	-918.79878374	Eh
One Electron Energy	-1502.31754311	Eh
Two Electron Energy	583.51875936	Eh
Potential Energy	-1064.67445003	Eh
Kinetic Energy	530.66776811	Eh
Virial Ratio	2.00629191

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66562	0.18173	0.84735
y	-0.54623	0.08673	-0.45950
z	-0.34763	-0.04277	-0.39040
μ [Debye]			2.64342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00668192	Eh
Dispersion correction	-0.00731396	Eh
Final Single Point Energy	-533.95655928	Eh
CPCM Dielectric	-0.0609329	Eh
Nuclear Repulsion	384.79210183	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF46_orca
O	-1.703995	0.837048	-1.115175
H	-1.262390	1.146769	-0.302597
H	-1.074039	0.199231	-1.475155
H	0.498498	-2.235946	-1.522316
O	-3.121043	-1.246658	0.120342
H	-3.031847	-1.975432	-0.500650
O	-0.571684	-1.387086	1.372042
H	-1.495399	-1.454431	1.065480
H	-2.734157	-0.483493	-0.352820
H	-0.445250	-0.424587	1.485667
O	0.439526	-1.341007	-1.174429
H	0.124682	-1.437259	-0.246407
O	2.705659	0.132147	-1.280791
H	2.551197	0.717383	-2.028394
H	1.906586	-0.439875	-1.248658
O	-0.285216	1.377965	1.259315
H	0.679649	1.558116	1.133014
H	-0.575125	1.956340	1.971085
O	2.333316	1.744411	0.855706
H	2.748271	1.293136	1.597329
H	2.502127	1.157441	0.080808

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	0.975308
O1	H3	0.966044
H4	O11	0.961987
O5	H9	0.977744
O5	H6	0.961612
O7	H10	0.977395
O7	H8	0.975584
O11	H12	0.984691
O13	H14	0.961910
O13	H15	0.983239
O16	H17	0.989632
O16	H18	0.961864
O19	H21	0.986660
O19	H20	0.962207

Solvation input


CPCM Dielectric	-0.06093491Eh
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	-534.00671722	Eh
Nuclear Repulsion	384.79210183	Eh
Electronic Energy	-918.79881905	Eh
One Electron Energy	-1502.31962326	Eh
Two Electron Energy	583.52080421	Eh
Potential Energy	-1064.67675271	Eh
Kinetic Energy	530.67003549	Eh
Virial Ratio	2.00628768

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66562	0.18180	0.84742
y	-0.54623	0.08677	-0.45947
z	-0.34763	-0.04269	-0.39032
μ [Debye]			2.64345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00671722	Eh
Dispersion correction	-0.00731396	Eh
Final Single Point Energy	-533.95659459	Eh
CPCM Dielectric	-0.06093491	Eh
Nuclear Repulsion	384.79210183	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