/5H2O/5H2O-solo/gas CONF26_orca

Title:	/5H2O/5H2O-solo/gas CONF26_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495387
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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]

15
/5H2O/5H2O-solo/gas CONF26_orca
O	1.860615	-1.184927	-0.109358
H	1.793287	-0.205977	0.010851
H	2.358169	-1.312975	-0.918551
H	-2.873893	-0.385622	-0.832462
O	-0.577962	-2.233599	-0.094693
H	-0.598843	-2.776009	0.694190
O	1.607037	1.448941	0.191966
H	0.681774	1.724401	-0.017984
H	0.341120	-1.871904	-0.139671
H	1.764900	1.722207	1.097323
O	-2.308028	-0.215999	-0.077008
H	-1.679305	-0.979120	-0.049669
O	-0.943519	2.056725	-0.302901
H	-1.468614	1.222012	-0.240559
H	-1.376148	2.680764	0.281281

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	0.988598
O1	H3	0.958514
H4	O11	0.959003
O5	H9	0.988715
O5	H6	0.957591
O7	H10	0.958784
O7	H8	0.987962
O11	H12	0.989138
O13	H14	0.988108
O13	H15	0.958051

Total SCF energy

	Value	Units
Total Energy	-381.39475958	Eh
Nuclear Repulsion	207.41010480	Eh
Electronic Energy	-588.80486439	Eh
One Electron Energy	-938.79998133	Eh
Two Electron Energy	349.99511695	Eh
Potential Energy	-760.56393421	Eh
Kinetic Energy	379.16917463	Eh
Virial Ratio	2.00586964

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27787	0.05445	-0.22342
y	0.06284	-0.01666	0.04618
z	0.55663	-0.07963	0.47700
μ [Debye]			1.34398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39475958	Eh
Dispersion correction	-0.00397848	Eh
Final Single Point Energy	-381.36269101	Eh
Nuclear Repulsion	207.4101048	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF26_orca
O	1.860038	-1.184188	-0.105469
H	1.789249	-0.206193	0.018404
H	2.353474	-1.306887	-0.917621
H	-2.870331	-0.384273	-0.836567
O	-0.578817	-2.233782	-0.096469
H	-0.599558	-2.779829	0.691080
O	1.609632	1.449940	0.187217
H	0.683292	1.723903	-0.017545
H	0.338863	-1.867648	-0.138730
H	1.770393	1.724810	1.090474
O	-2.311398	-0.216947	-0.076241
H	-1.678596	-0.976706	-0.048109
O	-0.943338	2.052877	-0.302212
H	-1.467507	1.217501	-0.238447
H	-1.374798	2.676345	0.282990

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	0.988347
O1	H3	0.958188
H4	O11	0.958384
O5	H9	0.988927
O5	H6	0.958557
O7	H10	0.957743
O7	H8	0.987466
O11	H12	0.989173
O13	H14	0.988267
O13	H15	0.957774

Total SCF energy

	Value	Units
Total Energy	-381.39477596	Eh
Nuclear Repulsion	207.43786845	Eh
Electronic Energy	-588.83264441	Eh
One Electron Energy	-938.84316108	Eh
Two Electron Energy	350.01051667	Eh
Potential Energy	-760.56734466	Eh
Kinetic Energy	379.17256870	Eh
Virial Ratio	2.00586068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27281	0.05352	-0.21929
y	0.07094	-0.01798	0.05296
z	0.55958	-0.08026	0.47932
μ [Debye]			1.34653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39477596	Eh
Dispersion correction	-0.00398191	Eh
Final Single Point Energy	-381.36270042	Eh
Nuclear Repulsion	207.43786845	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF26_orca
O	1.859145	-1.181446	-0.101274
H	1.789401	-0.203001	0.017733
H	2.349953	-1.306847	-0.914513
H	-2.870063	-0.380281	-0.839045
O	-0.578378	-2.232456	-0.097219
H	-0.602261	-2.784076	0.686634
O	1.612634	1.452043	0.184602
H	0.685891	1.723996	-0.020095
H	0.340181	-1.868074	-0.135056
H	1.773580	1.730239	1.086585
O	-2.312672	-0.217767	-0.076703
H	-1.683347	-0.980157	-0.049069
O	-0.942325	2.049243	-0.299390
H	-1.467631	1.214417	-0.235908
H	-1.373510	2.673093	0.285471

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	0.988120
O1	H3	0.958110
H4	O11	0.958259
O5	H9	0.988917
O5	H6	0.958791
O7	H10	0.957533
O7	H8	0.987275
O11	H12	0.988965
O13	H14	0.988388
O13	H15	0.957691

Total SCF energy

	Value	Units
Total Energy	-381.39479254	Eh
Nuclear Repulsion	207.48102403	Eh
Electronic Energy	-588.87581657	Eh
One Electron Energy	-938.93211150	Eh
Two Electron Energy	350.05629494	Eh
Potential Energy	-760.57016019	Eh
Kinetic Energy	379.17536765	Eh
Virial Ratio	2.00585329

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27852	0.05413	-0.22439
y	0.06665	-0.01725	0.04940
z	0.55161	-0.07852	0.47309
μ [Debye]			1.33682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39479254	Eh
Dispersion correction	-0.00398203	Eh
Final Single Point Energy	-381.36270829	Eh
Nuclear Repulsion	207.48102403	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF26_orca
O	1.856554	-1.179608	-0.096019
H	1.790921	-0.200302	0.021418
H	2.346466	-1.306977	-0.909724
H	-2.868743	-0.378215	-0.843763
O	-0.579634	-2.232593	-0.099400
H	-0.604833	-2.788322	0.680833
O	1.616479	1.455174	0.179487
H	0.688415	1.724378	-0.023683
H	0.338403	-1.866120	-0.132703
H	1.780439	1.738963	1.079867
O	-2.315324	-0.219480	-0.077304
H	-1.686473	-0.982224	-0.049458
O	-0.941826	2.044975	-0.295225
H	-1.467792	1.210311	-0.231640
H	-1.372447	2.668976	0.290068

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	0.988504
O1	H3	0.958307
H4	O11	0.958608
O5	H9	0.989042
O5	H6	0.958245
O7	H10	0.958177
O7	H8	0.987447
O11	H12	0.988943
O13	H14	0.988609
O13	H15	0.957799

Total SCF energy

	Value	Units
Total Energy	-381.39481238	Eh
Nuclear Repulsion	207.48716156	Eh
Electronic Energy	-588.88197394	Eh
One Electron Energy	-938.94563356	Eh
Two Electron Energy	350.06365962	Eh
Potential Energy	-760.56735658	Eh
Kinetic Energy	379.17254419	Eh
Virial Ratio	2.00586084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27313	0.05317	-0.21997
y	0.06953	-0.01791	0.05162
z	0.54781	-0.07725	0.47056
μ [Debye]			1.32680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481238	Eh
Dispersion correction	-0.00398216	Eh
Final Single Point Energy	-381.36271521	Eh
Nuclear Repulsion	207.48716156	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF26_orca
O	1.851032	-1.174843	-0.080254
H	1.791418	-0.193414	0.028611
H	2.338797	-1.309859	-0.894434
H	-2.865367	-0.373183	-0.855450
O	-0.582678	-2.231659	-0.105937
H	-0.612254	-2.801608	0.663554
O	1.625719	1.463875	0.164769
H	0.692992	1.725995	-0.028014
H	0.333985	-1.859906	-0.125331
H	1.802999	1.763186	1.058451
O	-2.322666	-0.224059	-0.078830
H	-1.694465	-0.987453	-0.051378
O	-0.940927	2.034665	-0.284226
H	-1.467396	1.199697	-0.221959
H	-1.370570	2.657519	0.303177

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	0.989246
O1	H3	0.958662
H4	O11	0.959115
O5	H9	0.989367
O5	H6	0.958036
O7	H10	0.959001
O7	H8	0.987852
O11	H12	0.989020
O13	H14	0.989049
O13	H15	0.957905

Total SCF energy

	Value	Units
Total Energy	-381.39484601	Eh
Nuclear Repulsion	207.49505202	Eh
Electronic Energy	-588.88989802	Eh
One Electron Energy	-938.96587044	Eh
Two Electron Energy	350.07597241	Eh
Potential Energy	-760.56400466	Eh
Kinetic Energy	379.16915865	Eh
Virial Ratio	2.00586991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25872	0.05074	-0.20798
y	0.07076	-0.01872	0.05204
z	0.53786	-0.07439	0.46347
μ [Debye]			1.29797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39484601	Eh
Dispersion correction	-0.00398256	Eh
Final Single Point Energy	-381.36272131	Eh
Nuclear Repulsion	207.49505202	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF26_orca
O	1.850212	-1.175015	-0.077783
H	1.790523	-0.193804	0.031016
H	2.341053	-1.311203	-0.889718
H	-2.866022	-0.374821	-0.855335
O	-0.583273	-2.231752	-0.107887
H	-0.613210	-2.802012	0.661207
O	1.625852	1.464546	0.161384
H	0.692645	1.726557	-0.028909
H	0.333150	-1.859804	-0.126176
H	1.806454	1.765899	1.053142
O	-2.322850	-0.224435	-0.079886
H	-1.694124	-0.987555	-0.052455
O	-0.941150	2.035171	-0.281574
H	-1.467858	1.200335	-0.221248
H	-1.370783	2.656852	0.306971

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	0.989027
O1	H3	0.958494
H4	O11	0.958631
O5	H9	0.989197
O5	H6	0.957913
O7	H10	0.958469
O7	H8	0.987794
O11	H12	0.989142
O13	H14	0.988945
O13	H15	0.957840

Total SCF energy

	Value	Units
Total Energy	-381.39484634	Eh
Nuclear Repulsion	207.50186903	Eh
Electronic Energy	-588.89671536	Eh
One Electron Energy	-938.97785619	Eh
Two Electron Energy	350.08114083	Eh
Potential Energy	-760.56637377	Eh
Kinetic Energy	379.17152744	Eh
Virial Ratio	2.00586362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25450	0.05034	-0.20415
y	0.06943	-0.01856	0.05087
z	0.54103	-0.07506	0.46597
μ [Debye]			1.29954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39484634	Eh
Dispersion correction	-0.0039824	Eh
Final Single Point Energy	-381.36272522	Eh
Nuclear Repulsion	207.50186903	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF26_orca
O	1.850212	-1.175015	-0.077783
H	1.790523	-0.193804	0.031016
H	2.341053	-1.311203	-0.889718
H	-2.866022	-0.374821	-0.855335
O	-0.583273	-2.231752	-0.107887
H	-0.613210	-2.802012	0.661207
O	1.625852	1.464546	0.161384
H	0.692645	1.726557	-0.028909
H	0.333150	-1.859804	-0.126176
H	1.806454	1.765899	1.053142
O	-2.322850	-0.224435	-0.079886
H	-1.694124	-0.987555	-0.052455
O	-0.941150	2.035171	-0.281574
H	-1.467858	1.200335	-0.221248
H	-1.370783	2.656852	0.306971

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	0.989027
O1	H3	0.958494
H4	O11	0.958631
O5	H9	0.989197
O5	H6	0.957913
O7	H10	0.958469
O7	H8	0.987794
O11	H12	0.989142
O13	H14	0.988945
O13	H15	0.957840

Total SCF energy

	Value	Units
Total Energy	-381.39485567	Eh
Nuclear Repulsion	207.50186903	Eh
Electronic Energy	-588.89672469	Eh
One Electron Energy	-938.97837973	Eh
Two Electron Energy	350.08165503	Eh
Potential Energy	-760.56696628	Eh
Kinetic Energy	379.17211061	Eh
Virial Ratio	2.00586210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25450	0.05032	-0.20417
y	0.06943	-0.01856	0.05087
z	0.54103	-0.07509	0.46593
μ [Debye]			1.29947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39485567	Eh
Dispersion correction	-0.0039824	Eh
Final Single Point Energy	-381.36273455	Eh
Nuclear Repulsion	207.50186903	Eh

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