/6H2O/6Agua-solo/gas CONF61_orca

Title:	/6H2O/6Agua-solo/gas CONF61_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499105
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF61_orca
O	-1.366023	-1.338348	-0.667751
H	-0.972186	-1.468296	0.234792
H	-1.689244	-2.197247	-0.942917
H	1.265173	1.403354	-0.680098
H	0.601745	-1.259244	1.750118
H	-0.698200	1.321642	-1.662686
O	-2.505663	1.164950	-1.044628
H	-3.116865	1.125296	-1.782934
O	2.029301	-0.423774	1.788072
H	2.012525	0.354853	1.178324
H	-2.308714	0.237390	-0.819738
H	2.786074	-0.955775	1.514956
O	-0.284437	-1.707898	1.707852
H	-0.802615	-1.320515	2.424714
O	1.908010	1.589062	0.045547
H	2.679121	1.977879	-0.368342
O	0.175190	0.948723	-1.886432
H	0.023826	0.002668	-1.752784

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	0.993266
O1	H3	0.958069
H4	O15	0.987060
H5	O13	0.994181
H6	O17	0.975675
O7	H11	0.974542
O7	H8	0.959289
O9	H12	0.964532
O9	H10	0.989108
O13	H14	0.965642
O15	H16	0.957651
O17	H18	0.967364

Total SCF energy

	Value	Units
Total Energy	-457.67405238	Eh
Nuclear Repulsion	283.91423598	Eh
Electronic Energy	-741.58828836	Eh
One Electron Energy	-1196.54807624	Eh
Two Electron Energy	454.95978788	Eh
Potential Energy	-912.60909738	Eh
Kinetic Energy	454.93504500	Eh
Virial Ratio	2.00602066

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10997	0.07962	-0.03035
y	-1.03498	0.15769	-0.87729
z	-0.65916	0.12319	-0.53597
μ [Debye]			2.61426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67405238	Eh
Dispersion correction	-0.00519673	Eh
Final Single Point Energy	-457.63405818	Eh
Nuclear Repulsion	283.91423598	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF61_orca
O	-1.365081	-1.339474	-0.667318
H	-0.971436	-1.473144	0.234040
H	-1.688193	-2.197607	-0.944231
H	1.265038	1.401430	-0.677790
H	0.599096	-1.254627	1.749413
H	-0.700183	1.319102	-1.666624
O	-2.505767	1.165390	-1.041911
H	-3.114588	1.129271	-1.781094
O	2.028867	-0.422566	1.785817
H	2.017742	0.354082	1.175398
H	-2.310034	0.236948	-0.821200
H	2.781021	-0.953883	1.519045
O	-0.284112	-1.703127	1.705538
H	-0.797660	-1.320791	2.420211
O	1.907686	1.589089	0.047541
H	2.678631	1.975802	-0.367718
O	0.174520	0.946557	-1.880147
H	0.021483	0.002280	-1.752892

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	0.992608
O1	H3	0.957849
H4	O15	0.987075
H5	O13	0.991531
H6	O17	0.974416
O7	H11	0.974181
O7	H8	0.958311
O9	H12	0.958750
O9	H10	0.987885
O13	H14	0.959515
O15	H16	0.957258
O17	H18	0.965025

Total SCF energy

	Value	Units
Total Energy	-457.67415201	Eh
Nuclear Repulsion	284.19484351	Eh
Electronic Energy	-741.86899552	Eh
One Electron Energy	-1197.09369260	Eh
Two Electron Energy	455.22469708	Eh
Potential Energy	-912.65299911	Eh
Kinetic Energy	454.97884710	Eh
Virial Ratio	2.00592402

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10929	0.07702	-0.03228
y	-1.04284	0.15932	-0.88352
z	-0.67628	0.12633	-0.54995
μ [Debye]			2.64652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67415201	Eh
Dispersion correction	-0.00520088	Eh
Final Single Point Energy	-457.63419474	Eh
Nuclear Repulsion	284.19484351	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF61_orca
O	-1.366560	-1.341554	-0.669967
H	-0.969932	-1.471179	0.230721
H	-1.688134	-2.201427	-0.943049
H	1.263810	1.400142	-0.676265
H	0.597877	-1.253427	1.744287
H	-0.697141	1.318946	-1.658609
O	-2.505290	1.166363	-1.043404
H	-3.116526	1.128871	-1.780171
O	2.028782	-0.420770	1.786308
H	2.016780	0.355635	1.176028
H	-2.311044	0.238552	-0.819205
H	2.780106	-0.951648	1.521042
O	-0.284560	-1.701480	1.702315
H	-0.795926	-1.319503	2.416922
O	1.908833	1.587938	0.047191
H	2.679143	1.973100	-0.370490
O	0.174414	0.944705	-1.879534
H	0.022411	0.001473	-1.748035

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	0.992651
O1	H3	0.957792
H4	O15	0.987274
H5	O13	0.990560
H6	O17	0.973895
O7	H11	0.974079
O7	H8	0.958040
O9	H12	0.957437
O9	H10	0.987619
O13	H14	0.958157
O15	H16	0.957175
O17	H18	0.964408

Total SCF energy

	Value	Units
Total Energy	-457.67415636	Eh
Nuclear Repulsion	284.26024505	Eh
Electronic Energy	-741.93440141	Eh
One Electron Energy	-1197.21097054	Eh
Two Electron Energy	455.27656913	Eh
Potential Energy	-912.66119494	Eh
Kinetic Energy	454.98703858	Eh
Virial Ratio	2.00590592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10805	0.07471	-0.03334
y	-1.04117	0.15927	-0.88190
z	-0.65976	0.12227	-0.53749
μ [Debye]			2.62649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67415636	Eh
Dispersion correction	-0.00520478	Eh
Final Single Point Energy	-457.63420202	Eh
Nuclear Repulsion	284.26024505	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF61_orca
O	-1.366131	-1.343349	-0.672418
H	-0.971787	-1.473088	0.229197
H	-1.687751	-2.203252	-0.945478
H	1.264672	1.398648	-0.674987
H	0.597774	-1.251756	1.741960
H	-0.698530	1.317376	-1.659631
O	-2.506287	1.166601	-1.039797
H	-3.115526	1.133111	-1.778515
O	2.029128	-0.418167	1.786799
H	2.018424	0.357954	1.176144
H	-2.313253	0.237698	-0.819919
H	2.781140	-0.950009	1.524589
O	-0.284437	-1.699387	1.699279
H	-0.795946	-1.318669	2.414807
O	1.909895	1.588877	0.047695
H	2.680694	1.970795	-0.372121
O	0.174299	0.942505	-1.874410
H	0.020673	-0.001141	-1.747092

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	0.992597
O1	H3	0.957828
H4	O15	0.987304
H5	O13	0.990198
H6	O17	0.973904
O7	H11	0.973894
O7	H8	0.958122
O9	H12	0.957670
O9	H10	0.987612
O13	H14	0.958420
O15	H16	0.957203
O17	H18	0.964510

Total SCF energy

	Value	Units
Total Energy	-457.67417640	Eh
Nuclear Repulsion	284.31484116	Eh
Electronic Energy	-741.98901755	Eh
One Electron Energy	-1197.32640706	Eh
Two Electron Energy	455.33738951	Eh
Potential Energy	-912.66160100	Eh
Kinetic Energy	454.98742460	Eh
Virial Ratio	2.00590511

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11016	0.07365	-0.03651
y	-1.04585	0.16046	-0.88539
z	-0.67033	0.12348	-0.54686
μ [Debye]			2.64677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6741764	Eh
Dispersion correction	-0.0052055	Eh
Final Single Point Energy	-457.63420938	Eh
Nuclear Repulsion	284.31484116	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF61_orca
O	-1.368199	-1.346432	-0.676917
H	-0.972210	-1.474346	0.224365
H	-1.686986	-2.207730	-0.949066
H	1.265469	1.396635	-0.673805
H	0.597376	-1.248280	1.738976
H	-0.697810	1.315294	-1.653647
O	-2.508011	1.167465	-1.036276
H	-3.116513	1.138341	-1.775858
O	2.029484	-0.414018	1.787950
H	2.021723	0.361242	1.175810
H	-2.317114	0.237364	-0.820360
H	2.783197	-0.946823	1.531518
O	-0.284369	-1.696467	1.693912
H	-0.797193	-1.317749	2.410033
O	1.911912	1.589925	0.047232
H	2.683368	1.966773	-0.376088
O	0.174034	0.938625	-1.869141
H	0.018914	-0.005055	-1.742517

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	0.992713
O1	H3	0.957875
H4	O15	0.987494
H5	O13	0.990140
H6	O17	0.973873
O7	H11	0.973730
O7	H8	0.958178
O9	H12	0.957978
O9	H10	0.987828
O13	H14	0.958773
O15	H16	0.957266
O17	H18	0.964691

Total SCF energy

	Value	Units
Total Energy	-457.67419407	Eh
Nuclear Repulsion	284.34732808	Eh
Electronic Energy	-742.02152215	Eh
One Electron Energy	-1197.39467430	Eh
Two Electron Energy	455.37315215	Eh
Potential Energy	-912.65974720	Eh
Kinetic Energy	454.98555312	Eh
Virial Ratio	2.00590929

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10611	0.07095	-0.03516
y	-1.05088	0.16178	-0.88911
z	-0.66935	0.12210	-0.54725
μ [Debye]			2.65521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67419407	Eh
Dispersion correction	-0.00520685	Eh
Final Single Point Energy	-457.63421457	Eh
Nuclear Repulsion	284.34732808	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF61_orca
O	-1.371197	-1.352562	-0.687206
H	-0.974196	-1.478037	0.214142
H	-1.685395	-2.215670	-0.959184
H	1.267837	1.392132	-0.670686
H	0.597510	-1.240954	1.729841
H	-0.696463	1.311238	-1.641851
O	-2.511658	1.168368	-1.027772
H	-3.118194	1.149430	-1.769418
O	2.029777	-0.405205	1.793101
H	2.024638	0.368325	1.177980
H	-2.326502	0.235436	-0.820173
H	2.787149	-0.937212	1.546060
O	-0.283238	-1.691202	1.682936
H	-0.798478	-1.313274	2.397744
O	1.918815	1.590606	0.045453
H	2.690839	1.957059	-0.386232
O	0.173169	0.929690	-1.857283
H	0.012695	-0.013372	-1.731278

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	0.992866
O1	H3	0.957939
H4	O15	0.987937
H5	O13	0.990273
H6	O17	0.973781
O7	H11	0.973521
O7	H8	0.958271
O9	H12	0.957953
O9	H10	0.988306
O13	H14	0.958776
O15	H16	0.957424
O17	H18	0.964881

Total SCF energy

	Value	Units
Total Energy	-457.67424250	Eh
Nuclear Repulsion	284.42662011	Eh
Electronic Energy	-742.10086262	Eh
One Electron Energy	-1197.55417802	Eh
Two Electron Energy	455.45331540	Eh
Potential Energy	-912.65661973	Eh
Kinetic Energy	454.98237723	Eh
Virial Ratio	2.00591642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10812	0.06791	-0.04021
y	-1.05234	0.16223	-0.89011
z	-0.67547	0.12095	-0.55452
μ [Debye]			2.66757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6742425	Eh
Dispersion correction	-0.00521104	Eh
Final Single Point Energy	-457.63421858	Eh
Nuclear Repulsion	284.42662011	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF61_orca
O	-1.371197	-1.352562	-0.687206
H	-0.974196	-1.478037	0.214142
H	-1.685395	-2.215670	-0.959184
H	1.267837	1.392132	-0.670686
H	0.597510	-1.240954	1.729841
H	-0.696463	1.311238	-1.641851
O	-2.511658	1.168368	-1.027772
H	-3.118194	1.149430	-1.769418
O	2.029777	-0.405205	1.793101
H	2.024638	0.368325	1.177980
H	-2.326502	0.235436	-0.820173
H	2.787149	-0.937212	1.546060
O	-0.283238	-1.691202	1.682936
H	-0.798478	-1.313274	2.397744
O	1.918815	1.590606	0.045453
H	2.690839	1.957059	-0.386232
O	0.173169	0.929690	-1.857283
H	0.012695	-0.013372	-1.731278

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	0.992866
O1	H3	0.957939
H4	O15	0.987937
H5	O13	0.990273
H6	O17	0.973781
O7	H11	0.973521
O7	H8	0.958271
O9	H12	0.957953
O9	H10	0.988306
O13	H14	0.958776
O15	H16	0.957424
O17	H18	0.964881

Total SCF energy

	Value	Units
Total Energy	-457.67425313	Eh
Nuclear Repulsion	284.42662011	Eh
Electronic Energy	-742.10087324	Eh
One Electron Energy	-1197.55485932	Eh
Two Electron Energy	455.45398608	Eh
Potential Energy	-912.65729854	Eh
Kinetic Energy	454.98304541	Eh
Virial Ratio	2.00591496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10812	0.06796	-0.04016
y	-1.05234	0.16220	-0.89014
z	-0.67547	0.12075	-0.55472
μ [Debye]			2.66790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67425313	Eh
Dispersion correction	-0.00521104	Eh
Final Single Point Energy	-457.63422921	Eh
Nuclear Repulsion	284.42662011	Eh

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