/5H2O/5H2O-solo/water CONF7

Title:	/5H2O/5H2O-solo/water CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495457
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF7_orca
O	-0.261154	0.740569	2.124347
H	-0.640715	-0.087446	1.750680
H	0.294650	0.468355	2.855979
H	-1.077901	-1.513736	0.138881
O	-0.801964	-1.433733	-1.541023
H	-0.551252	-2.218835	-2.029631
O	1.284557	0.237996	-1.844812
H	1.191126	0.930509	-1.152051
H	-0.089370	-0.774959	-1.696251
H	2.162530	-0.127737	-1.726573
O	-1.275276	-1.525634	1.101648
H	-2.231378	-1.538329	1.169629
O	1.044488	2.013878	0.150935
H	0.508752	2.780299	-0.058523
H	0.581971	1.556836	0.889208

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	0.984532
O1	H3	0.958282
H4	O11	0.982863
O5	H9	0.982786
O5	H6	0.958112
O7	H8	0.983982
O7	H10	0.958425
O11	H12	0.958600
O13	H15	0.983797
O13	H14	0.958273

Solvation input


CPCM Dielectric	-0.04233095Eh
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	-381.42465881	Eh
Nuclear Repulsion	206.52897859	Eh
Electronic Energy	-587.95363740	Eh
One Electron Energy	-937.27300851	Eh
Two Electron Energy	349.31937112	Eh
Potential Energy	-760.55446699	Eh
Kinetic Energy	379.12980818	Eh
Virial Ratio	2.00605294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13910	-0.00884	0.13026
y	-0.49209	-0.03172	-0.52381
z	0.13248	0.01144	0.14392
μ [Debye]			1.41989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42465881	Eh
Dispersion correction	-0.00396133	Eh
Final Single Point Energy	-381.39306889	Eh
CPCM Dielectric	-0.04233095	Eh
Nuclear Repulsion	206.52897859	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF7_orca
O	-0.280755	0.744959	2.125075
H	-0.645612	-0.092251	1.753728
H	0.305539	0.474113	2.837684
H	-1.093134	-1.530446	0.122567
O	-0.813282	-1.405129	-1.562299
H	-0.563167	-2.230213	-1.992338
O	1.281350	0.282638	-1.870515
H	1.196776	0.933260	-1.133098
H	-0.038746	-0.806226	-1.689665
H	2.132734	-0.145902	-1.726264
O	-1.264852	-1.535301	1.092407
H	-2.222678	-1.525764	1.178262
O	1.061575	2.021531	0.170526
H	0.504261	2.769092	-0.065248
H	0.579001	1.553651	0.891660

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	0.985870
O1	H3	0.961722
H4	O11	0.984937
O5	H9	0.987326
O5	H6	0.963460
O7	H8	0.987039
O7	H10	0.964007
O11	H12	0.961713
O13	H15	0.985811
O13	H14	0.961788

Solvation input


CPCM Dielectric	-0.04428174Eh
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	-381.42604099	Eh
Nuclear Repulsion	205.99813836	Eh
Electronic Energy	-587.42417935	Eh
One Electron Energy	-936.16784532	Eh
Two Electron Energy	348.74366597	Eh
Potential Energy	-760.49905015	Eh
Kinetic Energy	379.07300916	Eh
Virial Ratio	2.00620733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15557	-0.00731	0.14826
y	-0.68094	-0.02075	-0.70169
z	0.22216	0.01286	0.23502
μ [Debye]			1.91831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42604099	Eh
Dispersion correction	-0.00396001	Eh
Final Single Point Energy	-381.39444731	Eh
CPCM Dielectric	-0.04428174	Eh
Nuclear Repulsion	205.99813836	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF7_orca
O	-0.305079	0.746793	2.125587
H	-0.649349	-0.097880	1.748242
H	0.315891	0.475087	2.811992
H	-1.092746	-1.520483	0.112530
O	-0.818506	-1.385579	-1.573926
H	-0.547132	-2.235488	-1.949742
O	1.269491	0.306989	-1.881775
H	1.201672	0.937085	-1.121963
H	-0.027632	-0.805368	-1.690929
H	2.096536	-0.169577	-1.722264
O	-1.252321	-1.552438	1.085316
H	-2.210716	-1.514764	1.176995
O	1.079436	2.021134	0.191946
H	0.506228	2.748406	-0.078955
H	0.573143	1.554051	0.899505

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	0.987109
O1	H3	0.964666
H4	O11	0.986305
O5	H9	0.987834
O5	H6	0.968105
O7	H8	0.989411
O7	H10	0.967762
O11	H12	0.963507
O13	H15	0.987491
O13	H14	0.964821

Solvation input


CPCM Dielectric	-0.04587327Eh
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	-381.42641871	Eh
Nuclear Repulsion	205.86518629	Eh
Electronic Energy	-587.29160501	Eh
One Electron Energy	-935.83198100	Eh
Two Electron Energy	348.54037600	Eh
Potential Energy	-760.46447856	Eh
Kinetic Energy	379.03805985	Eh
Virial Ratio	2.00630111

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18300	-0.00597	0.17702
y	-0.75139	-0.01466	-0.76606
z	0.24232	0.00980	0.25212
μ [Debye]			2.09871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42641871	Eh
Dispersion correction	-0.00397513	Eh
Final Single Point Energy	-381.39472601	Eh
CPCM Dielectric	-0.04587327	Eh
Nuclear Repulsion	205.86518629	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF7_orca
O	-0.316019	0.748402	2.122425
H	-0.653996	-0.098077	1.743343
H	0.313632	0.476800	2.799763
H	-1.088708	-1.521467	0.111721
O	-0.814930	-1.385440	-1.569803
H	-0.536945	-2.231396	-1.938716
O	1.261616	0.308541	-1.879103
H	1.201129	0.938937	-1.120845
H	-0.035319	-0.796127	-1.689971
H	2.083137	-0.171060	-1.725275
O	-1.246994	-1.560335	1.084558
H	-2.204776	-1.509365	1.175218
O	1.088669	2.017495	0.199392
H	0.513900	2.738158	-0.082825
H	0.574399	1.552833	0.902780

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	0.987147
O1	H3	0.963854
H4	O11	0.986396
O5	H9	0.984644
O5	H6	0.963854
O7	H8	0.987934
O7	H10	0.963627
O11	H12	0.963412
O13	H15	0.987491
O13	H14	0.964034

Solvation input


CPCM Dielectric	-0.04584795Eh
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	-381.42660359	Eh
Nuclear Repulsion	206.11286161	Eh
Electronic Energy	-587.53946519	Eh
One Electron Energy	-936.27779819	Eh
Two Electron Energy	348.73833300	Eh
Potential Energy	-760.48826268	Eh
Kinetic Energy	379.06165910	Eh
Virial Ratio	2.00623894

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18459	-0.00127	0.18332
y	-0.73089	-0.01557	-0.74646
z	0.21663	0.00588	0.22250
μ [Debye]			2.03394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42660359	Eh
Dispersion correction	-0.00398603	Eh
Final Single Point Energy	-381.39488629	Eh
CPCM Dielectric	-0.04584795	Eh
Nuclear Repulsion	206.11286161	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF7_orca
O	-0.328234	0.749887	2.116715
H	-0.660346	-0.098139	1.737205
H	0.308326	0.480678	2.785212
H	-1.081202	-1.518271	0.106572
O	-0.817413	-1.381022	-1.571034
H	-0.515771	-2.231951	-1.908796
O	1.252241	0.315464	-1.881293
H	1.198617	0.941002	-1.120108
H	-0.049428	-0.777286	-1.690328
H	2.060021	-0.183356	-1.723555
O	-1.238247	-1.567286	1.079558
H	-2.193988	-1.510635	1.170727
O	1.099101	2.012045	0.207847
H	0.526174	2.727236	-0.082993
H	0.578814	1.549466	0.907050

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	0.986648
O1	H3	0.961546
H4	O11	0.986797
O5	H9	0.984139
O5	H6	0.963925
O7	H8	0.986700
O7	H10	0.962399
O11	H12	0.961749
O13	H15	0.986693
O13	H14	0.961422

Solvation input


CPCM Dielectric	-0.04613123Eh
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	-381.42677019	Eh
Nuclear Repulsion	206.38782548	Eh
Electronic Energy	-587.81459567	Eh
One Electron Energy	-936.77044552	Eh
Two Electron Energy	348.95584985	Eh
Potential Energy	-760.51150466	Eh
Kinetic Energy	379.08473448	Eh
Virial Ratio	2.00617813

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19670	0.00327	0.19998
y	-0.73201	-0.01457	-0.74657
z	0.23090	0.00156	0.23245
μ [Debye]			2.05146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42677019	Eh
Dispersion correction	-0.00400244	Eh
Final Single Point Energy	-381.39499413	Eh
CPCM Dielectric	-0.04613123	Eh
Nuclear Repulsion	206.38782548	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF7_orca
O	-0.334297	0.750340	2.115349
H	-0.662510	-0.097953	1.733330
H	0.308496	0.482573	2.778604
H	-1.077658	-1.517554	0.103499
O	-0.817076	-1.382054	-1.570745
H	-0.505932	-2.231356	-1.896673
O	1.247289	0.320848	-1.881313
H	1.200137	0.941402	-1.115208
H	-0.056023	-0.767536	-1.692296
H	2.046063	-0.193200	-1.724349
O	-1.234614	-1.568624	1.076532
H	-2.189852	-1.513194	1.169384
O	1.104479	2.011205	0.214303
H	0.532537	2.723623	-0.086525
H	0.577509	1.549263	0.908981

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	0.986541
O1	H3	0.961660
H4	O11	0.986933
O5	H9	0.985702
O5	H6	0.961433
O7	H8	0.987030
O7	H10	0.962768
O11	H12	0.961339
O13	H15	0.986745
O13	H14	0.961850

Solvation input


CPCM Dielectric	-0.04629764Eh
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	-381.42684693	Eh
Nuclear Repulsion	206.47829746	Eh
Electronic Energy	-587.90514439	Eh
One Electron Energy	-936.93375547	Eh
Two Electron Energy	349.02861108	Eh
Potential Energy	-760.51616438	Eh
Kinetic Energy	379.08931745	Eh
Virial Ratio	2.00616617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20077	0.00574	0.20651
y	-0.73861	-0.01417	-0.75278
z	0.22515	-0.00167	0.22348
μ [Debye]			2.06381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42684693	Eh
Dispersion correction	-0.00400929	Eh
Final Single Point Energy	-381.39503122	Eh
CPCM Dielectric	-0.04629764	Eh
Nuclear Repulsion	206.47829746	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF7_orca
O	-0.339298	0.749076	2.114481
H	-0.663332	-0.099663	1.729770
H	0.310440	0.484342	2.772520
H	-1.077271	-1.511422	0.094607
O	-0.820635	-1.383115	-1.577631
H	-0.481352	-2.237707	-1.868547
O	1.238101	0.326131	-1.879172
H	1.199300	0.941701	-1.108637
H	-0.067434	-0.754771	-1.698272
H	2.026002	-0.203519	-1.727190
O	-1.230811	-1.567799	1.068593
H	-2.185883	-1.516181	1.167609
O	1.110761	2.009361	0.222140
H	0.544484	2.722145	-0.088712
H	0.575257	1.549119	0.911479

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	0.986589
O1	H3	0.961904
H4	O11	0.987624
O5	H9	0.988272
O5	H6	0.964403
O7	H8	0.986993
O7	H10	0.961465
O11	H12	0.961577
O13	H15	0.986801
O13	H14	0.961956

Solvation input


CPCM Dielectric	-0.04660455Eh
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	-381.42694607	Eh
Nuclear Repulsion	206.58297159	Eh
Electronic Energy	-588.00991765	Eh
One Electron Energy	-937.12712482	Eh
Two Electron Energy	349.11720717	Eh
Potential Energy	-760.51069809	Eh
Kinetic Energy	379.08375203	Eh
Virial Ratio	2.00618120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21972	0.00888	0.22860
y	-0.74352	-0.01180	-0.75531
z	0.23956	-0.00382	0.23574
μ [Debye]			2.09345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42694607	Eh
Dispersion correction	-0.00401815	Eh
Final Single Point Energy	-381.39505517	Eh
CPCM Dielectric	-0.04660455	Eh
Nuclear Repulsion	206.58297159	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF7_orca
O	-0.333175	0.748733	2.115407
H	-0.660950	-0.099323	1.732284
H	0.309686	0.483923	2.779377
H	-1.079592	-1.512490	0.096578
O	-0.818030	-1.384996	-1.576635
H	-0.488679	-2.236186	-1.880022
O	1.240989	0.323527	-1.880010
H	1.196525	0.940907	-1.111545
H	-0.061415	-0.762027	-1.698214
H	2.032568	-0.200131	-1.724666
O	-1.233832	-1.564370	1.070413
H	-2.189393	-1.516876	1.168691
O	1.105831	2.010109	0.216605
H	0.541552	2.727488	-0.084913
H	0.576294	1.549443	0.909640

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	0.986620
O1	H3	0.961380
H4	O11	0.987338
O5	H9	0.987592
O5	H6	0.961790
O7	H8	0.986749
O7	H10	0.961742
O11	H12	0.961775
O13	H15	0.986367
O13	H14	0.961227

Solvation input


CPCM Dielectric	-0.04636579Eh
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	-381.42691501	Eh
Nuclear Repulsion	206.57240420	Eh
Electronic Energy	-587.99931920	Eh
One Electron Energy	-937.12058611	Eh
Two Electron Energy	349.12126691	Eh
Potential Energy	-760.51936515	Eh
Kinetic Energy	379.09245015	Eh
Virial Ratio	2.00615804

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21061	0.00740	0.21802
y	-0.74187	-0.01190	-0.75377
z	0.24609	-0.00221	0.24388
μ [Debye]			2.08857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42691501	Eh
Dispersion correction	-0.00401343	Eh
Final Single Point Energy	-381.39506244	Eh
CPCM Dielectric	-0.04636579	Eh
Nuclear Repulsion	206.5724042	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF7_orca
O	-0.333175	0.748733	2.115407
H	-0.660950	-0.099323	1.732284
H	0.309686	0.483923	2.779377
H	-1.079592	-1.512490	0.096578
O	-0.818030	-1.384996	-1.576635
H	-0.488679	-2.236186	-1.880022
O	1.240989	0.323527	-1.880010
H	1.196525	0.940907	-1.111545
H	-0.061415	-0.762027	-1.698214
H	2.032568	-0.200131	-1.724666
O	-1.233832	-1.564370	1.070413
H	-2.189393	-1.516876	1.168691
O	1.105831	2.010109	0.216605
H	0.541552	2.727488	-0.084913
H	0.576294	1.549443	0.909640

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	0.986620
O1	H3	0.961380
H4	O11	0.987338
O5	H9	0.987592
O5	H6	0.961790
O7	H8	0.986749
O7	H10	0.961742
O11	H12	0.961775
O13	H15	0.986367
O13	H14	0.961227

Solvation input


CPCM Dielectric	-0.04636629Eh
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	-381.42687669	Eh
Nuclear Repulsion	206.57240420	Eh
Electronic Energy	-587.99928088	Eh
One Electron Energy	-937.11843452	Eh
Two Electron Energy	349.11915364	Eh
Potential Energy	-760.51668176	Eh
Kinetic Energy	379.08980507	Eh
Virial Ratio	2.00616496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21061	0.00739	0.21800
y	-0.74187	-0.01200	-0.75387
z	0.24609	-0.00225	0.24384
μ [Debye]			2.08876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42687669	Eh
Dispersion correction	-0.00401343	Eh
Final Single Point Energy	-381.39502412	Eh
CPCM Dielectric	-0.04636629	Eh
Nuclear Repulsion	206.5724042	Eh

Report data

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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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances