/9H2O/9Agua-solo/water CONF72

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF72_orca
O	1.768370	0.283835	-1.936521
H	1.881333	-0.416228	-1.270514
H	0.958200	0.026803	-2.426669
H	-0.925351	-1.431208	1.612953
H	-1.621414	-1.302732	-0.315736
H	-0.858790	0.388445	-3.631188
O	1.694422	0.600495	1.935886
H	2.461667	0.949099	2.400179
O	-1.743189	1.584313	0.425484
H	-1.951012	0.806243	-0.137204
H	1.475081	1.260750	1.230919
H	-2.493750	2.179989	0.343697
O	-2.059364	-0.712259	-0.985096
H	-2.958918	-1.041817	-1.080071
O	-0.826658	-2.110835	0.914958
H	0.110734	-2.041668	0.653930
O	-0.551604	-0.433722	-3.238504
H	-1.133048	-0.568247	-2.461166
O	1.842732	-1.528596	0.252877
H	2.566416	-2.128505	0.457502
H	1.899706	-0.807445	0.918733
O	-0.990954	0.060159	2.692749
H	-0.039478	0.252952	2.630455
H	-1.378708	0.643815	2.015914
O	0.956927	2.177433	-0.109992
H	1.218183	1.550401	-0.820268
H	-0.004726	2.059036	-0.007384

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	0.981166
O1	H2	0.972838
H4	O15	0.979199
H5	O13	0.994234
H6	O17	0.961521
O7	H11	0.990467
O7	H8	0.962163
O9	H10	0.982446
O9	H12	0.961697
O13	H14	0.962718
O15	H16	0.975512
O17	H18	0.980015
O19	H20	0.962019
O19	H21	0.983193
O22	H23	0.972808
O22	H24	0.974224
O25	H26	0.982810
O25	H27	0.974332

Solvation input


CPCM Dielectric	-0.07309968Eh
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	-686.59755999	Eh
Nuclear Repulsion	614.40356814	Eh
Electronic Energy	-1301.00112813	Eh
One Electron Energy	-2171.04878213	Eh
Two Electron Energy	870.04765401	Eh
Potential Energy	-1368.86311388	Eh
Kinetic Energy	682.26555389	Eh
Virial Ratio	2.00634944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81175	-0.18610	-0.99785
y	0.44784	-0.09230	0.35555
z	0.17513	0.02571	0.20085
μ [Debye]			2.74051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59755999	Eh
Dispersion correction	-0.01073455	Eh
Final Single Point Energy	-686.52486275	Eh
CPCM Dielectric	-0.07309968	Eh
Nuclear Repulsion	614.40356814	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF72_orca
O	1.768656	0.283845	-1.936667
H	1.877723	-0.415385	-1.269080
H	0.958114	0.029912	-2.426699
H	-0.925813	-1.432700	1.615481
H	-1.622526	-1.304585	-0.313265
H	-0.858949	0.390818	-3.629804
O	1.693857	0.601507	1.935065
H	2.463039	0.947599	2.398128
O	-1.743736	1.582510	0.427115
H	-1.947636	0.805271	-0.138345
H	1.477501	1.260570	1.227605
H	-2.493771	2.178447	0.340388
O	-2.055850	-0.713040	-0.985064
H	-2.957030	-1.038033	-1.081702
O	-0.828478	-2.111762	0.916559
H	0.109683	-2.042495	0.657019
O	-0.550196	-0.432818	-3.240791
H	-1.129182	-0.568920	-2.461660
O	1.839814	-1.528576	0.253225
H	2.564760	-2.127607	0.457083
H	1.897523	-0.806795	0.918251
O	-0.989500	0.059697	2.694261
H	-0.038818	0.254125	2.629452
H	-1.378998	0.643263	2.018797
O	0.955450	2.177172	-0.109948
H	1.217588	1.550971	-0.820813
H	-0.006490	2.057511	-0.008665

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	0.980608
O1	H2	0.972877
H4	O15	0.979332
H5	O13	0.994489
H6	O17	0.961788
O7	H11	0.990794
O7	H8	0.962210
O9	H10	0.982558
O9	H12	0.961881
O13	H14	0.962852
O15	H16	0.975861
O17	H18	0.980201
O19	H20	0.962259
O19	H21	0.983137
O22	H23	0.972522
O22	H24	0.973915
O25	H26	0.982941
O25	H27	0.974631

Solvation input


CPCM Dielectric	-0.07321402Eh
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	-686.59749735	Eh
Nuclear Repulsion	614.46413883	Eh
Electronic Energy	-1301.06163618	Eh
One Electron Energy	-2171.16291098	Eh
Two Electron Energy	870.10127479	Eh
Potential Energy	-1368.86041675	Eh
Kinetic Energy	682.26291939	Eh
Virial Ratio	2.00635324

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81015	-0.18462	-0.99477
y	0.45355	-0.09244	0.36111
z	0.17035	0.02559	0.19595
μ [Debye]			2.73566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59749735	Eh
Dispersion correction	-0.01073815	Eh
Final Single Point Energy	-686.524772	Eh
CPCM Dielectric	-0.07321402	Eh
Nuclear Repulsion	614.46413883	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF72_orca
O	1.767895	0.285320	-1.935986
H	1.878266	-0.413450	-1.268012
H	0.959046	0.029323	-2.426233
H	-0.928338	-1.433635	1.618869
H	-1.616512	-1.306164	-0.313480
H	-0.855792	0.393238	-3.632579
O	1.694748	0.601523	1.931668
H	2.464985	0.947681	2.392980
O	-1.742040	1.581232	0.425478
H	-1.947836	0.800894	-0.135218
H	1.472658	1.262782	1.227278
H	-2.493324	2.175898	0.338729
O	-2.050874	-0.713473	-0.984380
H	-2.952142	-1.038304	-1.081316
O	-0.832636	-2.113479	0.920213
H	0.106450	-2.043588	0.662257
O	-0.548098	-0.430853	-3.242909
H	-1.127955	-0.563930	-2.463785
O	1.834029	-1.528515	0.252107
H	2.558839	-2.128039	0.456230
H	1.892502	-0.806957	0.917211
O	-0.987006	0.060587	2.696986
H	-0.036359	0.253324	2.629733
H	-1.375467	0.643504	2.020941
O	0.954539	2.176964	-0.110166
H	1.214890	1.550298	-0.821327
H	-0.008007	2.058297	-0.009343

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	0.979854
O1	H2	0.972960
H4	O15	0.979524
H5	O13	0.995017
H6	O17	0.962104
O7	H11	0.991339
O7	H8	0.962237
O9	H10	0.982680
O9	H12	0.962071
O13	H14	0.962910
O15	H16	0.976375
O17	H18	0.980295
O19	H20	0.962520
O19	H21	0.983071
O22	H23	0.972317
O22	H24	0.973515
O25	H26	0.982977
O25	H27	0.975060

Solvation input


CPCM Dielectric	-0.07321735Eh
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	-686.59758757	Eh
Nuclear Repulsion	614.62641421	Eh
Electronic Energy	-1301.22400178	Eh
One Electron Energy	-2171.48448306	Eh
Two Electron Energy	870.26048128	Eh
Potential Energy	-1368.86047878	Eh
Kinetic Energy	682.26289121	Eh
Virial Ratio	2.00635341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81173	-0.18412	-0.99585
y	0.45161	-0.09485	0.35676
z	0.17223	0.02513	0.19735
μ [Debye]			2.73517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59758757	Eh
Dispersion correction	-0.01074491	Eh
Final Single Point Energy	-686.52480915	Eh
CPCM Dielectric	-0.07321735	Eh
Nuclear Repulsion	614.62641421	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF72_orca
O	1.768310	0.286121	-1.934259
H	1.876971	-0.414893	-1.268356
H	0.960348	0.031814	-2.427376
H	-0.929285	-1.434234	1.620750
H	-1.614630	-1.305868	-0.310988
H	-0.856876	0.395187	-3.632615
O	1.693984	0.602856	1.929341
H	2.463961	0.948081	2.391697
O	-1.741493	1.579038	0.425710
H	-1.944703	0.800655	-0.138912
H	1.475068	1.262912	1.222673
H	-2.492705	2.173567	0.338457
O	-2.047681	-0.714460	-0.984170
H	-2.948967	-1.038789	-1.081439
O	-0.834532	-2.115047	0.922933
H	0.103677	-2.043723	0.662407
O	-0.546627	-0.428378	-3.244160
H	-1.125973	-0.564248	-2.465234
O	1.829845	-1.528504	0.252293
H	2.554276	-2.128192	0.456591
H	1.888971	-0.806512	0.917100
O	-0.985077	0.059984	2.698878
H	-0.034586	0.254801	2.632251
H	-1.374339	0.642482	2.022795
O	0.952946	2.178030	-0.110510
H	1.214560	1.551598	-0.821462
H	-0.009073	2.056193	-0.008446

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	0.980122
O1	H2	0.972962
H4	O15	0.979507
H5	O13	0.995224
H6	O17	0.961983
O7	H11	0.991452
O7	H8	0.962194
O9	H10	0.982839
O9	H12	0.961976
O13	H14	0.962791
O15	H16	0.976318
O17	H18	0.980218
O19	H20	0.962374
O19	H21	0.983228
O22	H23	0.972536
O22	H24	0.973610
O25	H26	0.983012
O25	H27	0.975060

Solvation input


CPCM Dielectric	-0.07317155Eh
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	-686.59767080	Eh
Nuclear Repulsion	614.74334375	Eh
Electronic Energy	-1301.34101455	Eh
One Electron Energy	-2171.71736406	Eh
Two Electron Energy	870.37634951	Eh
Potential Energy	-1368.86190570	Eh
Kinetic Energy	682.26423491	Eh
Virial Ratio	2.00635155

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80960	-0.18345	-0.99305
y	0.45076	-0.09576	0.35500
z	0.16463	0.02365	0.18828
μ [Debye]			2.72296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5976708	Eh
Dispersion correction	-0.01074955	Eh
Final Single Point Energy	-686.52485233	Eh
CPCM Dielectric	-0.07317155	Eh
Nuclear Repulsion	614.74334375	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF72_orca
O	1.769669	0.286154	-1.934989
H	1.874633	-0.413196	-1.266694
H	0.960633	0.033620	-2.428258
H	-0.930849	-1.435738	1.623797
H	-1.615876	-1.307326	-0.308316
H	-0.856545	0.398689	-3.631113
O	1.693552	0.603980	1.927644
H	2.465159	0.948511	2.387692
O	-1.740287	1.577522	0.425903
H	-1.941809	0.797616	-0.137560
H	1.473137	1.264163	1.221528
H	-2.490984	2.171927	0.334945
O	-2.043830	-0.715489	-0.984341
H	-2.946058	-1.036418	-1.083649
O	-0.836031	-2.115331	0.924822
H	0.102648	-2.046195	0.666138
O	-0.546362	-0.426649	-3.246832
H	-1.122291	-0.564681	-2.465915
O	1.825101	-1.528860	0.252938
H	2.550424	-2.127488	0.456209
H	1.886166	-0.804861	0.915760
O	-0.983551	0.059652	2.701464
H	-0.032670	0.253017	2.632099
H	-1.374331	0.641899	2.025721
O	0.952022	2.177778	-0.110987
H	1.214701	1.551869	-0.822191
H	-0.010089	2.056298	-0.009866

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	0.980626
O1	H2	0.972998
H4	O15	0.979491
H5	O13	0.995201
H6	O17	0.961805
O7	H11	0.991476
O7	H8	0.962145
O9	H10	0.983034
O9	H12	0.961840
O13	H14	0.962742
O15	H16	0.976123
O17	H18	0.980091
O19	H20	0.962168
O19	H21	0.983482
O22	H23	0.972819
O22	H24	0.973832
O25	H26	0.983145
O25	H27	0.975008

Solvation input


CPCM Dielectric	-0.07319749Eh
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	-686.59765944	Eh
Nuclear Repulsion	614.81949231	Eh
Electronic Energy	-1301.41715175	Eh
One Electron Energy	-2171.86238133	Eh
Two Electron Energy	870.44522959	Eh
Potential Energy	-1368.86134055	Eh
Kinetic Energy	682.26368111	Eh
Virial Ratio	2.00635235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81119	-0.18238	-0.99357
y	0.45297	-0.09600	0.35696
z	0.16571	0.02335	0.18905
μ [Debye]			2.72619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59765944	Eh
Dispersion correction	-0.01075324	Eh
Final Single Point Energy	-686.52481527	Eh
CPCM Dielectric	-0.07319749	Eh
Nuclear Repulsion	614.81949231	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF72_orca
O	1.769302	0.286938	-1.935234
H	1.875693	-0.412666	-1.267464
H	0.960899	0.033073	-2.428425
H	-0.931179	-1.435949	1.624293
H	-1.614193	-1.308759	-0.310094
H	-0.855223	0.397724	-3.633513
O	1.692992	0.604361	1.927750
H	2.465684	0.947582	2.387035
O	-1.740028	1.577304	0.426468
H	-1.940479	0.797514	-0.137507
H	1.474164	1.264246	1.220799
H	-2.490777	2.171598	0.334584
O	-2.044054	-0.715633	-0.983690
H	-2.946277	-1.037031	-1.081930
O	-0.836046	-2.115607	0.925444
H	0.102542	-2.046039	0.666019
O	-0.546142	-0.426510	-3.245844
H	-1.123620	-0.562019	-2.465690
O	1.825082	-1.527965	0.252371
H	2.549549	-2.127570	0.456337
H	1.883789	-0.806144	0.917719
O	-0.983397	0.059381	2.701605
H	-0.032959	0.254075	2.632054
H	-1.375177	0.641358	2.026412
O	0.951964	2.178081	-0.111265
H	1.214320	1.552348	-0.822708
H	-0.010181	2.056769	-0.009572

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	0.980408
O1	H2	0.972976
H4	O15	0.979477
H5	O13	0.995143
H6	O17	0.961863
O7	H11	0.991521
O7	H8	0.962183
O9	H10	0.983016
O9	H12	0.961900
O13	H14	0.962785
O15	H16	0.976263
O17	H18	0.980043
O19	H20	0.962279
O19	H21	0.983443
O22	H23	0.972664
O22	H24	0.973691
O25	H26	0.983119
O25	H27	0.975080

Solvation input


CPCM Dielectric	-0.07314546Eh
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	-686.59773384	Eh
Nuclear Repulsion	614.83998492	Eh
Electronic Energy	-1301.43771877	Eh
One Electron Energy	-2171.90894833	Eh
Two Electron Energy	870.47122956	Eh
Potential Energy	-1368.86241048	Eh
Kinetic Energy	682.26467664	Eh
Virial Ratio	2.00635099

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80970	-0.18246	-0.99216
y	0.44898	-0.09669	0.35229
z	0.16076	0.02271	0.18347
μ [Debye]			2.71647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59773384	Eh
Dispersion correction	-0.01075321	Eh
Final Single Point Energy	-686.52488355	Eh
CPCM Dielectric	-0.07314546	Eh
Nuclear Repulsion	614.83998492	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF72_orca
O	1.769435	0.287250	-1.934522
H	1.873983	-0.413903	-1.268079
H	0.962264	0.034730	-2.429991
H	-0.931784	-1.435900	1.625881
H	-1.613295	-1.309445	-0.308967
H	-0.856126	0.399981	-3.632389
O	1.692844	0.604382	1.926450
H	2.465884	0.947465	2.385286
O	-1.739335	1.576401	0.426135
H	-1.939174	0.796168	-0.137466
H	1.472456	1.265258	1.220668
H	-2.490450	2.170232	0.333649
O	-2.042002	-0.716514	-0.983678
H	-2.944618	-1.036847	-1.082320
O	-0.837533	-2.116595	0.927931
H	0.100672	-2.046405	0.666573
O	-0.544813	-0.424487	-3.246741
H	-1.121289	-0.563011	-2.466293
O	1.822441	-1.528494	0.252808
H	2.547255	-2.127918	0.456590
H	1.883256	-0.804802	0.915920
O	-0.982728	0.059963	2.703069
H	-0.032359	0.254117	2.632501
H	-1.374454	0.641034	2.027351
O	0.951646	2.178670	-0.111758
H	1.214460	1.553036	-0.823071
H	-0.010422	2.056090	-0.009583

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	0.980194
O1	H2	0.972981
H4	O15	0.979471
H5	O13	0.995285
H6	O17	0.961971
O7	H11	0.991694
O7	H8	0.962199
O9	H10	0.983029
O9	H12	0.961958
O13	H14	0.962839
O15	H16	0.976454
O17	H18	0.980108
O19	H20	0.962388
O19	H21	0.983436
O22	H23	0.972562
O22	H24	0.973492
O25	H26	0.983085
O25	H27	0.975213

Solvation input


CPCM Dielectric	-0.07316442Eh
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	-686.59768968	Eh
Nuclear Repulsion	614.87689406	Eh
Electronic Energy	-1301.47458374	Eh
One Electron Energy	-2171.97907742	Eh
Two Electron Energy	870.50449368	Eh
Potential Energy	-1368.86098685	Eh
Kinetic Energy	682.26329717	Eh
Virial Ratio	2.00635296

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81043	-0.18226	-0.99269
y	0.44841	-0.09685	0.35157
z	0.15554	0.02201	0.17755
μ [Debye]			2.71456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59768968	Eh
Dispersion correction	-0.01075521	Eh
Final Single Point Energy	-686.52482693	Eh
CPCM Dielectric	-0.07316442	Eh
Nuclear Repulsion	614.87689406	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF72_orca
O	1.770032	0.287825	-1.935430
H	1.873782	-0.411929	-1.267365
H	0.962616	0.034848	-2.430477
H	-0.933168	-1.437295	1.627974
H	-1.613449	-1.309566	-0.306486
H	-0.855132	0.402635	-3.631741
O	1.692180	0.605302	1.925146
H	2.466414	0.947242	2.382796
O	-1.738790	1.575030	0.426256
H	-1.937399	0.794320	-0.137253
H	1.473088	1.265298	1.218037
H	-2.489585	2.168829	0.331352
O	-2.039356	-0.717436	-0.983771
H	-2.942373	-1.036169	-1.083694
O	-0.838554	-2.117458	0.929567
H	0.100125	-2.047769	0.669877
O	-0.544495	-0.423069	-3.248310
H	-1.119539	-0.561977	-2.466956
O	1.819525	-1.528180	0.252484
H	2.544310	-2.127578	0.456131
H	1.879863	-0.804960	0.916292
O	-0.981836	0.059572	2.704713
H	-0.031459	0.253934	2.633371
H	-1.374163	0.641036	2.029654
O	0.950822	2.178980	-0.112548
H	1.213781	1.553393	-0.823883
H	-0.011111	2.055589	-0.009778

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	0.980301
O1	H2	0.973001
H4	O15	0.979462
H5	O13	0.995354
H6	O17	0.961926
O7	H11	0.991766
O7	H8	0.962187
O9	H10	0.983105
O9	H12	0.961924
O13	H14	0.962816
O15	H16	0.976429
O17	H18	0.980043
O19	H20	0.962322
O19	H21	0.983529
O22	H23	0.972668
O22	H24	0.973512
O25	H26	0.983109
O25	H27	0.975245

Solvation input


CPCM Dielectric	-0.07320984Eh
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	-686.59774000	Eh
Nuclear Repulsion	614.91870563	Eh
Electronic Energy	-1301.51644563	Eh
One Electron Energy	-2172.05861754	Eh
Two Electron Energy	870.54217191	Eh
Potential Energy	-1368.86151979	Eh
Kinetic Energy	682.26377979	Eh
Virial Ratio	2.00635232

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80943	-0.18182	-0.99125
y	0.44843	-0.09725	0.35118
z	0.15951	0.02209	0.18160
μ [Debye]			2.71257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59774	Eh
Dispersion correction	-0.01075735	Eh
Final Single Point Energy	-686.52486477	Eh
CPCM Dielectric	-0.07320984	Eh
Nuclear Repulsion	614.91870563	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF72_orca
O	1.771174	0.287815	-1.935472
H	1.872510	-0.412510	-1.267655
H	0.962918	0.037502	-2.430955
H	-0.932894	-1.437586	1.629219
H	-1.612840	-1.310837	-0.307121
H	-0.855083	0.402311	-3.632765
O	1.692107	0.605300	1.924847
H	2.467059	0.946852	2.381535
O	-1.738705	1.574660	0.426791
H	-1.935872	0.794247	-0.137685
H	1.472273	1.265637	1.218415
H	-2.489185	2.168495	0.330126
O	-2.038904	-0.717826	-0.983348
H	-2.942090	-1.036015	-1.082992
O	-0.838874	-2.117494	0.930530
H	0.099660	-2.048521	0.670489
O	-0.544108	-0.422468	-3.247889
H	-1.119402	-0.560722	-2.466710
O	1.818456	-1.528710	0.252744
H	2.543467	-2.127695	0.456375
H	1.879491	-0.804468	0.915477
O	-0.981781	0.059721	2.705958
H	-0.031455	0.254202	2.633101
H	-1.375348	0.640134	2.030555
O	0.950552	2.178916	-0.112537
H	1.214480	1.553804	-0.823971
H	-0.011486	2.055706	-0.011104

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	0.980529
O1	H2	0.972987
H4	O15	0.979429
H5	O13	0.995226
H6	O17	0.961819
O7	H11	0.991674
O7	H8	0.962171
O9	H10	0.983134
O9	H12	0.961875
O13	H14	0.962766
O15	H16	0.976332
O17	H18	0.979958
O19	H20	0.962232
O19	H21	0.983599
O22	H23	0.972754
O22	H24	0.973624
O25	H26	0.983139
O25	H27	0.975185

Solvation input


CPCM Dielectric	-0.07320631Eh
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	-686.59773435	Eh
Nuclear Repulsion	614.91167928	Eh
Electronic Energy	-1301.50941363	Eh
One Electron Energy	-2172.04382456	Eh
Two Electron Energy	870.53441093	Eh
Potential Energy	-1368.86177635	Eh
Kinetic Energy	682.26404200	Eh
Virial Ratio	2.00635193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81041	-0.18176	-0.99217
y	0.45006	-0.09726	0.35280
z	0.15073	0.02134	0.17206
μ [Debye]			2.71209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59773435	Eh
Dispersion correction	-0.01075718	Eh
Final Single Point Energy	-686.52486728	Eh
CPCM Dielectric	-0.07320631	Eh
Nuclear Repulsion	614.91167928	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF72_orca
O	1.771174	0.287815	-1.935472
H	1.872510	-0.412510	-1.267655
H	0.962918	0.037502	-2.430955
H	-0.932894	-1.437586	1.629219
H	-1.612840	-1.310837	-0.307121
H	-0.855083	0.402311	-3.632765
O	1.692107	0.605300	1.924847
H	2.467059	0.946852	2.381535
O	-1.738705	1.574660	0.426791
H	-1.935872	0.794247	-0.137685
H	1.472273	1.265637	1.218415
H	-2.489185	2.168495	0.330126
O	-2.038904	-0.717826	-0.983348
H	-2.942090	-1.036015	-1.082992
O	-0.838874	-2.117494	0.930530
H	0.099660	-2.048521	0.670489
O	-0.544108	-0.422468	-3.247889
H	-1.119402	-0.560722	-2.466710
O	1.818456	-1.528710	0.252744
H	2.543467	-2.127695	0.456375
H	1.879491	-0.804468	0.915477
O	-0.981781	0.059721	2.705958
H	-0.031455	0.254202	2.633101
H	-1.375348	0.640134	2.030555
O	0.950552	2.178916	-0.112537
H	1.214480	1.553804	-0.823971
H	-0.011486	2.055706	-0.011104

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	0.980529
O1	H2	0.972987
H4	O15	0.979429
H5	O13	0.995226
H6	O17	0.961819
O7	H11	0.991674
O7	H8	0.962171
O9	H10	0.983134
O9	H12	0.961875
O13	H14	0.962766
O15	H16	0.976332
O17	H18	0.979958
O19	H20	0.962232
O19	H21	0.983599
O22	H23	0.972754
O22	H24	0.973624
O25	H26	0.983139
O25	H27	0.975185

Solvation input


CPCM Dielectric	-0.07320665Eh
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	-686.59773378	Eh
Nuclear Repulsion	614.91167928	Eh
Electronic Energy	-1301.50941305	Eh
One Electron Energy	-2172.04382097	Eh
Two Electron Energy	870.53440792	Eh
Potential Energy	-1368.86169719	Eh
Kinetic Energy	682.26396341	Eh
Virial Ratio	2.00635204

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81041	-0.18180	-0.99221
y	0.45006	-0.09736	0.35270
z	0.15073	0.02141	0.17214
μ [Debye]			2.71212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59773378	Eh
Dispersion correction	-0.01075718	Eh
Final Single Point Energy	-686.52486671	Eh
CPCM Dielectric	-0.07320665	Eh
Nuclear Repulsion	614.91167928	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF72_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497279
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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