/6H2O/6Agua-solo/water CONF20_orca

Title:	/6H2O/6Agua-solo/water CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498736
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF20_orca
O	-0.180689	-2.095115	1.017510
H	-0.760889	-1.628403	0.380371
H	-0.769797	-2.389339	1.719343
H	1.135835	1.015073	-0.824097
H	-0.053577	-0.519024	-1.820162
H	-1.710836	0.239308	-0.472897
O	-1.549232	1.869852	0.079784
H	-1.816818	2.403993	-0.673602
O	1.452237	-0.165090	1.994082
H	0.853580	-0.875370	1.666913
H	-0.562900	1.873315	0.052493
H	2.336759	-0.504866	1.833438
O	0.877288	-0.389046	-2.081044
H	1.347235	-1.075092	-1.593144
O	1.151729	1.623876	-0.062252
H	1.286661	1.032030	0.709639
O	-1.635699	-0.685331	-0.808847
H	-2.526762	-0.953621	-1.056723

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	0.962385
O1	H2	0.979999
H4	O15	0.975347
H5	O13	0.975430
H6	O17	0.986643
O7	H11	0.986716
O7	H8	0.961509
O9	H10	0.984849
O9	H12	0.961058
O13	H14	0.964135
O15	H16	0.981990
O17	H18	0.963024

Solvation input


CPCM Dielectric	-0.05837594Eh
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	-457.71742141	Eh
Nuclear Repulsion	297.38275165	Eh
Electronic Energy	-755.10017307	Eh
One Electron Energy	-1223.01873760	Eh
Two Electron Energy	467.91856454	Eh
Potential Energy	-912.58093977	Eh
Kinetic Energy	454.86351835	Eh
Virial Ratio	2.00627420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22588	-0.23256	-1.45844
y	-1.41525	-0.20521	-1.62046
z	-0.29707	-0.06540	-0.36246
μ [Debye]			5.61750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71742141	Eh
Dispersion correction	-0.0059549	Eh
Final Single Point Energy	-457.6760201	Eh
CPCM Dielectric	-0.05837594	Eh
Nuclear Repulsion	297.38275165	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF20_orca
O	-0.182796	-2.100280	1.020207
H	-0.759910	-1.630215	0.381735
H	-0.773015	-2.381029	1.725911
H	1.139169	1.014054	-0.822818
H	-0.054786	-0.529481	-1.809866
H	-1.714479	0.242856	-0.476168
O	-1.550475	1.866356	0.079018
H	-1.814982	2.402452	-0.674876
O	1.452359	-0.165168	1.992755
H	0.855863	-0.876862	1.664547
H	-0.563964	1.873844	0.056369
H	2.338619	-0.507053	1.841163
O	0.868464	-0.382615	-2.081027
H	1.353289	-1.067779	-1.609023
O	1.146882	1.623697	-0.062520
H	1.292308	1.031398	0.707247
O	-1.635840	-0.683651	-0.806350
H	-2.522583	-0.953377	-1.065487

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	0.961871
O1	H2	0.980647
H4	O15	0.974565
H5	O13	0.973390
H6	O17	0.986722
O7	H11	0.986799
O7	H8	0.962143
O9	H10	0.984904
O9	H12	0.961937
O13	H14	0.962960
O15	H16	0.982094
O17	H18	0.962402

Solvation input


CPCM Dielectric	-0.05813348Eh
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	-457.71754434	Eh
Nuclear Repulsion	297.47591218	Eh
Electronic Energy	-755.19345651	Eh
One Electron Energy	-1223.22145900	Eh
Two Electron Energy	468.02800249	Eh
Potential Energy	-912.58748550	Eh
Kinetic Energy	454.86994117	Eh
Virial Ratio	2.00626026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18333	-0.23150	-1.41484
y	-1.41324	-0.20136	-1.61460
z	-0.30417	-0.06273	-0.36690
μ [Debye]			5.53582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71754434	Eh
Dispersion correction	-0.00595247	Eh
Final Single Point Energy	-457.6760976	Eh
CPCM Dielectric	-0.05813348	Eh
Nuclear Repulsion	297.47591218	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF20_orca
O	-0.187621	-2.109747	1.026545
H	-0.759263	-1.636205	0.385065
H	-0.779410	-2.360866	1.742454
H	1.129136	1.013594	-0.820150
H	-0.055851	-0.530989	-1.790388
H	-1.715858	0.245662	-0.471941
O	-1.550432	1.860226	0.076193
H	-1.812716	2.398404	-0.677809
O	1.456300	-0.167448	1.989567
H	0.861398	-0.880263	1.661516
H	-0.563179	1.869536	0.053554
H	2.343880	-0.515124	1.853938
O	0.857372	-0.373000	-2.085163
H	1.361417	-1.059802	-1.637816
O	1.144835	1.625288	-0.062090
H	1.288017	1.029833	0.705727
O	-1.632276	-0.681126	-0.802960
H	-2.511631	-0.950834	-1.085418

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	0.962185
O1	H2	0.981078
H4	O15	0.974203
H5	O13	0.972537
H6	O17	0.987672
O7	H11	0.987556
O7	H8	0.962781
O9	H10	0.984698
O9	H12	0.962846
O13	H14	0.962225
O15	H16	0.982146
O17	H18	0.962180

Solvation input


CPCM Dielectric	-0.05814041Eh
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	-457.71770997	Eh
Nuclear Repulsion	297.53100484	Eh
Electronic Energy	-755.24871481	Eh
One Electron Energy	-1223.33096265	Eh
Two Electron Energy	468.08224784	Eh
Potential Energy	-912.59010703	Eh
Kinetic Energy	454.87239706	Eh
Virial Ratio	2.00625519

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15733	-0.23096	-1.38829
y	-1.40290	-0.19454	-1.59743
z	-0.30419	-0.05645	-0.36064
μ [Debye]			5.45700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71770997	Eh
Dispersion correction	-0.0059529	Eh
Final Single Point Energy	-457.67616469	Eh
CPCM Dielectric	-0.05814041	Eh
Nuclear Repulsion	297.53100484	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF20_orca
O	-0.191152	-2.112449	1.032285
H	-0.760815	-1.639655	0.389214
H	-0.783069	-2.351540	1.752326
H	1.128776	1.015071	-0.821546
H	-0.059123	-0.528559	-1.786129
H	-1.712941	0.246498	-0.473227
O	-1.552762	1.857281	0.075031
H	-1.811474	2.395803	-0.679773
O	1.457942	-0.169148	1.989248
H	0.863070	-0.882114	1.662715
H	-0.565070	1.866695	0.056694
H	2.344972	-0.518025	1.856654
O	0.852349	-0.366625	-2.087505
H	1.362893	-1.056387	-1.651620
O	1.141091	1.624637	-0.061031
H	1.292037	1.027713	0.704446
O	-1.628308	-0.682095	-0.800872
H	-2.504300	-0.949969	-1.096082

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	0.962283
O1	H2	0.980607
H4	O15	0.974734
H5	O13	0.973566
H6	O17	0.988331
O7	H11	0.987907
O7	H8	0.962635
O9	H10	0.984285
O9	H12	0.962351
O13	H14	0.962508
O15	H16	0.982374
O17	H18	0.962428

Solvation input


CPCM Dielectric	-0.05801932Eh
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	-457.71780206	Eh
Nuclear Repulsion	297.56917719	Eh
Electronic Energy	-755.28697924	Eh
One Electron Energy	-1223.41555734	Eh
Two Electron Energy	468.12857810	Eh
Potential Energy	-912.58678796	Eh
Kinetic Energy	454.86898590	Eh
Virial Ratio	2.00626294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13481	-0.23143	-1.36624
y	-1.39643	-0.19217	-1.58860
z	-0.31683	-0.05455	-0.37137
μ [Debye]			5.40882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71780206	Eh
Dispersion correction	-0.00595152	Eh
Final Single Point Energy	-457.67619444	Eh
CPCM Dielectric	-0.05801932	Eh
Nuclear Repulsion	297.56917719	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF20_orca
O	-0.194907	-2.110648	1.039862
H	-0.763816	-1.640044	0.395389
H	-0.786828	-2.349473	1.758728
H	1.129692	1.013974	-0.822365
H	-0.063472	-0.521014	-1.793555
H	-1.706863	0.244299	-0.472891
O	-1.551798	1.854812	0.074929
H	-1.814645	2.391781	-0.679007
O	1.460512	-0.171094	1.990559
H	0.863386	-0.882908	1.666740
H	-0.564107	1.866345	0.053910
H	2.345846	-0.519785	1.853092
O	0.850569	-0.361863	-2.091637
H	1.358367	-1.052313	-1.655053
O	1.141924	1.622509	-0.060123
H	1.288731	1.026443	0.706652
O	-1.621742	-0.683688	-0.803238
H	-2.496736	-0.950211	-1.101167

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	0.961341
O1	H2	0.980036
H4	O15	0.975437
H5	O13	0.974501
H6	O17	0.988703
O7	H11	0.987982
O7	H8	0.962208
O9	H10	0.983919
O9	H12	0.961405
O13	H14	0.961866
O15	H16	0.982238
O17	H18	0.961983

Solvation input


CPCM Dielectric	-0.05801882Eh
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	-457.71785670	Eh
Nuclear Repulsion	297.61478141	Eh
Electronic Energy	-755.33263811	Eh
One Electron Energy	-1223.50440610	Eh
Two Electron Energy	468.17176799	Eh
Potential Energy	-912.59386909	Eh
Kinetic Energy	454.87601239	Eh
Virial Ratio	2.00624751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14829	-0.23398	-1.38227
y	-1.39251	-0.19301	-1.58552
z	-0.32481	-0.05357	-0.37838
μ [Debye]			5.43239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7178567	Eh
Dispersion correction	-0.00595202	Eh
Final Single Point Energy	-457.67620964	Eh
CPCM Dielectric	-0.05801882	Eh
Nuclear Repulsion	297.61478141	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF20_orca
O	-0.194907	-2.110648	1.039862
H	-0.763816	-1.640044	0.395389
H	-0.786828	-2.349473	1.758728
H	1.129692	1.013974	-0.822365
H	-0.063472	-0.521014	-1.793555
H	-1.706863	0.244299	-0.472891
O	-1.551798	1.854812	0.074929
H	-1.814645	2.391781	-0.679007
O	1.460512	-0.171094	1.990559
H	0.863386	-0.882908	1.666740
H	-0.564107	1.866345	0.053910
H	2.345846	-0.519785	1.853092
O	0.850569	-0.361863	-2.091637
H	1.358367	-1.052313	-1.655053
O	1.141924	1.622509	-0.060123
H	1.288731	1.026443	0.706652
O	-1.621742	-0.683688	-0.803238
H	-2.496736	-0.950211	-1.101167

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	0.961341
O1	H2	0.980036
H4	O15	0.975437
H5	O13	0.974501
H6	O17	0.988703
O7	H11	0.987982
O7	H8	0.962208
O9	H10	0.983919
O9	H12	0.961405
O13	H14	0.961866
O15	H16	0.982238
O17	H18	0.961983

Solvation input


CPCM Dielectric	-0.05801988Eh
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	-457.71783264	Eh
Nuclear Repulsion	297.61478141	Eh
Electronic Energy	-755.33261405	Eh
One Electron Energy	-1223.50321171	Eh
Two Electron Energy	468.17059767	Eh
Potential Energy	-912.59230408	Eh
Kinetic Energy	454.87447145	Eh
Virial Ratio	2.00625087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14829	-0.23413	-1.38242
y	-1.39251	-0.19313	-1.58563
z	-0.32481	-0.05341	-0.37822
μ [Debye]			5.43277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71783264	Eh
Dispersion correction	-0.00595202	Eh
Final Single Point Energy	-457.67618558	Eh
CPCM Dielectric	-0.05801988	Eh
Nuclear Repulsion	297.61478141	Eh

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