/9H2O/9Agua-solo/water CONF67

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF67_orca
O	2.019672	0.021133	-1.327142
H	1.796942	-0.725107	-0.735462
H	1.228710	0.093988	-1.894326
H	-1.102767	-0.768617	1.789970
H	-0.432113	-2.295251	-0.825745
H	-0.485163	-0.088240	-3.627694
O	0.807535	1.538272	2.618001
H	1.533793	1.410699	3.235911
O	-1.419015	1.720443	-0.723926
H	-0.601947	1.857460	-0.232247
H	1.244818	1.768489	1.765711
H	-1.130879	1.233171	-1.521554
O	-1.257319	-2.174622	-1.333294
H	-1.829532	-1.692941	-0.709610
O	-0.269263	-0.937989	2.267778
H	0.123242	-0.046143	2.402759
O	-0.447002	0.026769	-2.672387
H	-0.770583	-0.819509	-2.277901
O	1.060330	-2.036565	0.248292
H	0.617472	-1.642913	1.046087
H	1.573806	-2.784720	0.567782
O	-2.439282	-0.443324	0.576534
H	-3.356311	-0.287370	0.822624
H	-2.133578	0.384601	0.140404
O	2.031498	2.165753	0.290274
H	2.006228	1.383776	-0.314848
H	1.515281	2.843836	-0.156323

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	0.976026
O1	H2	0.978043
H4	O15	0.975559
H5	O13	0.976280
H6	O17	0.962961
O7	H11	0.985198
O7	H8	0.962049
O9	H10	0.963391
O9	H12	0.978093
O13	H14	0.973872
O15	H16	0.983702
O17	H18	0.988185
O19	H21	0.962012
O19	H20	0.993762
O22	H23	0.962198
O22	H24	0.984441
O25	H26	0.989090
O25	H27	0.962146

Solvation input


CPCM Dielectric	-0.06981251Eh
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	-686.59328894	Eh
Nuclear Repulsion	610.03375999	Eh
Electronic Energy	-1296.62704893	Eh
One Electron Energy	-2161.97138952	Eh
Two Electron Energy	865.34434059	Eh
Potential Energy	-1368.86026557	Eh
Kinetic Energy	682.26697663	Eh
Virial Ratio	2.00634108

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31371	-0.16418	-0.47788
y	0.05449	0.05132	0.10581
z	-0.34353	-0.16563	-0.50916
μ [Debye]			1.79519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59328894	Eh
Dispersion correction	-0.01064022	Eh
Final Single Point Energy	-686.5238625	Eh
CPCM Dielectric	-0.06981251	Eh
Nuclear Repulsion	610.03375999	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF67_orca
O	2.022491	0.018890	-1.326712
H	1.797836	-0.725843	-0.734108
H	1.233385	0.093891	-1.895644
H	-1.103557	-0.769345	1.790267
H	-0.433463	-2.295057	-0.825341
H	-0.501066	-0.076761	-3.626417
O	0.807545	1.538966	2.616192
H	1.533117	1.410448	3.234652
O	-1.420507	1.716997	-0.724575
H	-0.606957	1.864959	-0.230773
H	1.245325	1.768219	1.764018
H	-1.124577	1.233021	-1.520280
O	-1.258819	-2.173559	-1.332350
H	-1.829652	-1.689055	-0.709612
O	-0.269533	-0.937322	2.267590
H	0.122483	-0.045245	2.401278
O	-0.438165	0.024594	-2.671152
H	-0.756017	-0.825280	-2.279893
O	1.060112	-2.037172	0.249080
H	0.614691	-1.645441	1.046305
H	1.573093	-2.785546	0.568751
O	-2.439690	-0.443452	0.579275
H	-3.357033	-0.290808	0.826019
H	-2.137843	0.383809	0.138539
O	2.031294	2.165986	0.288623
H	2.006976	1.383208	-0.315557
H	1.513100	2.841971	-0.158495

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	0.975703
O1	H2	0.977894
H4	O15	0.975525
H5	O13	0.976234
H6	O17	0.962684
O7	H11	0.985093
O7	H8	0.962011
O9	H10	0.963118
O9	H12	0.977217
O13	H14	0.973857
O15	H16	0.983540
O17	H18	0.988129
O19	H21	0.961979
O19	H20	0.993690
O22	H23	0.962134
O22	H24	0.984744
O25	H26	0.989124
O25	H27	0.961975

Solvation input


CPCM Dielectric	-0.06980399Eh
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	-686.59336394	Eh
Nuclear Repulsion	610.07719490	Eh
Electronic Energy	-1296.67055884	Eh
One Electron Energy	-2162.06826555	Eh
Two Electron Energy	865.39770671	Eh
Potential Energy	-1368.86421790	Eh
Kinetic Energy	682.27085396	Eh
Virial Ratio	2.00633548

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33262	-0.16656	-0.49919
y	0.06933	0.05324	0.12256
z	-0.34812	-0.16743	-0.51555
μ [Debye]			1.85046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59336394	Eh
Dispersion correction	-0.01063819	Eh
Final Single Point Energy	-686.52393171	Eh
CPCM Dielectric	-0.06980399	Eh
Nuclear Repulsion	610.0771949	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF67_orca
O	2.036619	0.010189	-1.321984
H	1.804855	-0.731702	-0.729178
H	1.257313	0.087136	-1.903236
H	-1.107263	-0.770782	1.788919
H	-0.435006	-2.297492	-0.822146
H	-0.549037	-0.039974	-3.622162
O	0.807054	1.539718	2.609423
H	1.530715	1.409796	3.229684
O	-1.428889	1.709299	-0.729073
H	-0.626191	1.886602	-0.227057
H	1.246022	1.769272	1.758138
H	-1.112362	1.222339	-1.513565
O	-1.257184	-2.169525	-1.332080
H	-1.827676	-1.680857	-0.712083
O	-0.272910	-0.936924	2.266480
H	0.119528	-0.044913	2.397354
O	-0.400749	0.019620	-2.667558
H	-0.744723	-0.822942	-2.282713
O	1.059305	-2.040812	0.252739
H	0.612421	-1.645665	1.047337
H	1.569533	-2.789305	0.576315
O	-2.441158	-0.445805	0.582265
H	-3.358380	-0.300191	0.833428
H	-2.143134	0.384757	0.143161
O	2.030281	2.167188	0.282434
H	2.010546	1.380787	-0.317199
H	1.505013	2.835234	-0.167915

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	0.975240
O1	H2	0.977515
H4	O15	0.975609
H5	O13	0.975902
H6	O17	0.967889
O7	H11	0.984923
O7	H8	0.961919
O9	H10	0.963214
O9	H12	0.976088
O13	H14	0.973989
O15	H16	0.983270
O17	H18	0.988096
O19	H21	0.961913
O19	H20	0.993596
O22	H23	0.962072
O22	H24	0.985629
O25	H26	0.989129
O25	H27	0.961772

Solvation input


CPCM Dielectric	-0.06996266Eh
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	-686.59345609	Eh
Nuclear Repulsion	610.08977951	Eh
Electronic Energy	-1296.68323559	Eh
One Electron Energy	-2162.13028335	Eh
Two Electron Energy	865.44704776	Eh
Potential Energy	-1368.85811927	Eh
Kinetic Energy	682.26466319	Eh
Virial Ratio	2.00634474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42664	-0.17232	-0.59896
y	0.12169	0.05733	0.17902
z	-0.33978	-0.17284	-0.51262
μ [Debye]			2.05491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59345609	Eh
Dispersion correction	-0.01062907	Eh
Final Single Point Energy	-686.52398237	Eh
CPCM Dielectric	-0.06996266	Eh
Nuclear Repulsion	610.08977951	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF67_orca
O	2.038523	0.009365	-1.321599
H	1.806810	-0.732787	-0.729007
H	1.259241	0.084896	-1.903600
H	-1.107554	-0.770374	1.788263
H	-0.435054	-2.296953	-0.823156
H	-0.544404	-0.039337	-3.618937
O	0.807212	1.539579	2.608286
H	1.531102	1.409815	3.228335
O	-1.431582	1.710982	-0.728513
H	-0.629422	1.886549	-0.225507
H	1.245994	1.769191	1.756821
H	-1.115269	1.220456	-1.511658
O	-1.257449	-2.168327	-1.332687
H	-1.827783	-1.681194	-0.711415
O	-0.273532	-0.937102	2.266400
H	0.119523	-0.045263	2.397051
O	-0.404517	0.023607	-2.667357
H	-0.741527	-0.820921	-2.281148
O	1.059176	-2.041497	0.253198
H	0.612666	-1.645784	1.047811
H	1.568936	-2.790240	0.577014
O	-2.441080	-0.445830	0.581921
H	-3.358208	-0.300123	0.833407
H	-2.143075	0.384603	0.142938
O	2.030169	2.167395	0.280899
H	2.011821	1.380177	-0.317641
H	1.503821	2.834159	-0.170376

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	0.975557
O1	H2	0.977571
H4	O15	0.975708
H5	O13	0.975961
H6	O17	0.963865
O7	H11	0.985010
O7	H8	0.961934
O9	H10	0.962964
O9	H12	0.976722
O13	H14	0.973940
O15	H16	0.983330
O17	H18	0.987907
O19	H21	0.961940
O19	H20	0.993665
O22	H23	0.962081
O22	H24	0.985460
O25	H26	0.989090
O25	H27	0.961907

Solvation input


CPCM Dielectric	-0.06992149Eh
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	-686.59346439	Eh
Nuclear Repulsion	610.04941994	Eh
Electronic Energy	-1296.64288433	Eh
One Electron Energy	-2162.03840534	Eh
Two Electron Energy	865.39552101	Eh
Potential Energy	-1368.86769738	Eh
Kinetic Energy	682.27423299	Eh
Virial Ratio	2.00633064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41304	-0.17120	-0.58423
y	0.10865	0.05628	0.16492
z	-0.33453	-0.17358	-0.50811
μ [Debye]			2.01220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59346439	Eh
Dispersion correction	-0.01062832	Eh
Final Single Point Energy	-686.52402255	Eh
CPCM Dielectric	-0.06992149	Eh
Nuclear Repulsion	610.04941994	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF67_orca
O	2.052088	0.002720	-1.318415
H	1.815043	-0.737430	-0.725298
H	1.276023	0.077966	-1.905359
H	-1.109812	-0.770123	1.786525
H	-0.434958	-2.295551	-0.824595
H	-0.563955	-0.018559	-3.609009
O	0.806888	1.540342	2.602588
H	1.530692	1.410357	3.222718
O	-1.440290	1.709508	-0.728890
H	-0.644290	1.894938	-0.219674
H	1.245812	1.769234	1.750849
H	-1.113113	1.213827	-1.506087
O	-1.256898	-2.164603	-1.334368
H	-1.826901	-1.678758	-0.711832
O	-0.276197	-0.936607	2.266006
H	0.117536	-0.044748	2.394641
O	-0.395864	0.029540	-2.663299
H	-0.731357	-0.815552	-2.277553
O	1.059174	-2.044211	0.256416
H	0.610673	-1.648559	1.050116
H	1.566653	-2.793986	0.581559
O	-2.441582	-0.447393	0.582519
H	-3.358725	-0.304129	0.835339
H	-2.146539	0.382651	0.141188
O	2.029391	2.167990	0.274321
H	2.017001	1.377511	-0.320008
H	1.498025	2.828650	-0.180629

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	0.975931
O1	H2	0.977650
H4	O15	0.975978
H5	O13	0.976013
H6	O17	0.961736
O7	H11	0.985142
O7	H8	0.961951
O9	H10	0.962965
O9	H12	0.978151
O13	H14	0.973910
O15	H16	0.983354
O17	H18	0.987692
O19	H21	0.961985
O19	H20	0.993807
O22	H23	0.962078
O22	H24	0.985290
O25	H26	0.989059
O25	H27	0.962186

Solvation input


CPCM Dielectric	-0.07001744Eh
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	-686.59347205	Eh
Nuclear Repulsion	609.95733491	Eh
Electronic Energy	-1296.55080696	Eh
One Electron Energy	-2161.84609578	Eh
Two Electron Energy	865.29528882	Eh
Potential Energy	-1368.86663324	Eh
Kinetic Energy	682.27316119	Eh
Virial Ratio	2.00633223

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43750	-0.17106	-0.60856
y	0.11084	0.05683	0.16767
z	-0.32534	-0.17860	-0.50394
μ [Debye]			2.05306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59347205	Eh
Dispersion correction	-0.01062297	Eh
Final Single Point Energy	-686.52405706	Eh
CPCM Dielectric	-0.07001744	Eh
Nuclear Repulsion	609.95733491	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF67_orca
O	2.069473	-0.006188	-1.315141
H	1.825632	-0.743763	-0.721329
H	1.293352	0.074904	-1.899967
H	-1.112547	-0.769767	1.783704
H	-0.432773	-2.294642	-0.825588
H	-0.584923	0.006670	-3.594223
O	0.805863	1.541213	2.595125
H	1.530275	1.412225	3.214782
O	-1.446158	1.707698	-0.728560
H	-0.654296	1.894409	-0.214416
H	1.244293	1.770070	1.743096
H	-1.112136	1.211980	-1.503669
O	-1.253202	-2.162091	-1.337186
H	-1.824998	-1.679167	-0.713848
O	-0.279806	-0.935934	2.265269
H	0.114431	-0.043979	2.391794
O	-0.391285	0.038484	-2.652945
H	-0.730054	-0.806774	-2.270651
O	1.059835	-2.046740	0.260223
H	0.609873	-1.649529	1.052418
H	1.563660	-2.798143	0.587391
O	-2.443146	-0.450504	0.580539
H	-3.360217	-0.308574	0.834275
H	-2.149927	0.380829	0.140316
O	2.028068	2.168273	0.265777
H	2.024542	1.373547	-0.322980
H	1.490670	2.820491	-0.194412

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	0.975172
O1	H2	0.977798
H4	O15	0.976204
H5	O13	0.975913
H6	O17	0.961516
O7	H11	0.985165
O7	H8	0.961970
O9	H10	0.962419
O9	H12	0.978826
O13	H14	0.974021
O15	H16	0.983369
O17	H18	0.987610
O19	H21	0.962021
O19	H20	0.993889
O22	H23	0.962053
O22	H24	0.985337
O25	H26	0.989058
O25	H27	0.962268

Solvation input


CPCM Dielectric	-0.07011231Eh
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	-686.59351125	Eh
Nuclear Repulsion	610.00303795	Eh
Electronic Energy	-1296.59654919	Eh
One Electron Energy	-2161.92199574	Eh
Two Electron Energy	865.32544655	Eh
Potential Energy	-1368.86830931	Eh
Kinetic Energy	682.27479806	Eh
Virial Ratio	2.00632987

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46981	-0.16683	-0.63664
y	0.11850	0.05358	0.17208
z	-0.31589	-0.18122	-0.49710
μ [Debye]			2.09915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59351125	Eh
Dispersion correction	-0.01062397	Eh
Final Single Point Energy	-686.5240907	Eh
CPCM Dielectric	-0.07011231	Eh
Nuclear Repulsion	610.00303795	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF67_orca
O	2.091281	-0.017623	-1.307099
H	1.839564	-0.754076	-0.715176
H	1.319882	0.068056	-1.895970
H	-1.117247	-0.769890	1.780507
H	-0.428996	-2.293619	-0.827428
H	-0.618766	0.047351	-3.571842
O	0.803808	1.543815	2.582965
H	1.528848	1.415358	3.202019
O	-1.450670	1.705616	-0.725243
H	-0.662736	1.893498	-0.204783
H	1.241815	1.770879	1.730409
H	-1.109532	1.205333	-1.495545
O	-1.247747	-2.158939	-1.341120
H	-1.822542	-1.680787	-0.716732
O	-0.284851	-0.933972	2.263557
H	0.109706	-0.041615	2.385735
O	-0.385310	0.051766	-2.635486
H	-0.724004	-0.797326	-2.260941
O	1.060348	-2.049657	0.265030
H	0.607599	-1.650764	1.054716
H	1.558756	-2.803476	0.594940
O	-2.446647	-0.455392	0.577493
H	-3.363998	-0.315646	0.831627
H	-2.156134	0.377259	0.136710
O	2.026557	2.170583	0.253154
H	2.034983	1.369026	-0.325872
H	1.480499	2.809196	-0.215805

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	0.974252
O1	H2	0.977802
H4	O15	0.976291
H5	O13	0.975895
H6	O17	0.965030
O7	H11	0.985018
O7	H8	0.961983
O9	H10	0.962818
O9	H12	0.979808
O13	H14	0.974104
O15	H16	0.983313
O17	H18	0.987904
O19	H21	0.962026
O19	H20	0.993832
O22	H23	0.962105
O22	H24	0.985898
O25	H26	0.988856
O25	H27	0.962252

Solvation input


CPCM Dielectric	-0.07017971Eh
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	-686.59358954	Eh
Nuclear Repulsion	610.20734136	Eh
Electronic Energy	-1296.80093090	Eh
One Electron Energy	-2162.32307138	Eh
Two Electron Energy	865.52214048	Eh
Potential Energy	-1368.86411815	Eh
Kinetic Energy	682.27052862	Eh
Virial Ratio	2.00633629

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51260	-0.15985	-0.67245
y	0.11350	0.04612	0.15963
z	-0.31624	-0.18426	-0.50051
μ [Debye]			2.16899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59358954	Eh
Dispersion correction	-0.01063102	Eh
Final Single Point Energy	-686.52410381	Eh
CPCM Dielectric	-0.07017971	Eh
Nuclear Repulsion	610.20734136	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF67_orca
O	2.086800	-0.016116	-1.308380
H	1.836377	-0.752158	-0.715432
H	1.313676	0.070568	-1.894626
H	-1.116642	-0.770257	1.781218
H	-0.428532	-2.293429	-0.827363
H	-0.607403	0.038060	-3.574053
O	0.803874	1.543807	2.584149
H	1.528930	1.415298	3.203169
O	-1.448167	1.705696	-0.723610
H	-0.658620	1.891843	-0.204594
H	1.241863	1.771510	1.731793
H	-1.108759	1.208658	-1.496502
O	-1.247653	-2.160375	-1.340914
H	-1.822807	-1.681792	-0.717229
O	-0.283770	-0.933900	2.263359
H	0.110170	-0.041362	2.386006
O	-0.390072	0.050474	-2.636687
H	-0.730230	-0.797988	-2.261581
O	1.060476	-2.048724	0.263722
H	0.607688	-1.650772	1.053797
H	1.559819	-2.802212	0.592833
O	-2.447055	-0.455628	0.577173
H	-3.364436	-0.314714	0.830524
H	-2.154986	0.377138	0.137730
O	2.027074	2.170015	0.254605
H	2.033113	1.369956	-0.326198
H	1.483745	2.811366	-0.213102

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	0.974125
O1	H2	0.977782
H4	O15	0.976174
H5	O13	0.975908
H6	O17	0.962311
O7	H11	0.984984
O7	H8	0.961981
O9	H10	0.963023
O9	H12	0.979595
O13	H14	0.974077
O15	H16	0.983288
O17	H18	0.988079
O19	H21	0.961978
O19	H20	0.993781
O22	H23	0.962097
O22	H24	0.985857
O25	H26	0.988667
O25	H27	0.961919

Solvation input


CPCM Dielectric	-0.07009353Eh
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	-686.59359448	Eh
Nuclear Repulsion	610.26836342	Eh
Electronic Energy	-1296.86195789	Eh
One Electron Energy	-2162.44094589	Eh
Two Electron Energy	865.57898800	Eh
Potential Energy	-1368.87009828	Eh
Kinetic Energy	682.27650380	Eh
Virial Ratio	2.00632748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49946	-0.15840	-0.65786
y	0.11588	0.04530	0.16117
z	-0.31667	-0.18228	-0.49895
μ [Debye]			2.13829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59359448	Eh
Dispersion correction	-0.01063363	Eh
Final Single Point Energy	-686.52411358	Eh
CPCM Dielectric	-0.07009353	Eh
Nuclear Repulsion	610.26836342	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF67_orca
O	2.086800	-0.016116	-1.308380
H	1.836377	-0.752158	-0.715432
H	1.313676	0.070568	-1.894626
H	-1.116642	-0.770257	1.781218
H	-0.428532	-2.293429	-0.827363
H	-0.607403	0.038060	-3.574053
O	0.803874	1.543807	2.584149
H	1.528930	1.415298	3.203169
O	-1.448167	1.705696	-0.723610
H	-0.658620	1.891843	-0.204594
H	1.241863	1.771510	1.731793
H	-1.108759	1.208658	-1.496502
O	-1.247653	-2.160375	-1.340914
H	-1.822807	-1.681792	-0.717229
O	-0.283770	-0.933900	2.263359
H	0.110170	-0.041362	2.386006
O	-0.390072	0.050474	-2.636687
H	-0.730230	-0.797988	-2.261581
O	1.060476	-2.048724	0.263722
H	0.607688	-1.650772	1.053797
H	1.559819	-2.802212	0.592833
O	-2.447055	-0.455628	0.577173
H	-3.364436	-0.314714	0.830524
H	-2.154986	0.377138	0.137730
O	2.027074	2.170015	0.254605
H	2.033113	1.369956	-0.326198
H	1.483745	2.811366	-0.213102

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	0.974125
O1	H2	0.977782
H4	O15	0.976174
H5	O13	0.975908
H6	O17	0.962311
O7	H11	0.984984
O7	H8	0.961981
O9	H10	0.963023
O9	H12	0.979595
O13	H14	0.974077
O15	H16	0.983288
O17	H18	0.988079
O19	H21	0.961978
O19	H20	0.993781
O22	H23	0.962097
O22	H24	0.985857
O25	H26	0.988667
O25	H27	0.961919

Solvation input


CPCM Dielectric	-0.07009408Eh
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	-686.59357298	Eh
Nuclear Repulsion	610.26836342	Eh
Electronic Energy	-1296.86193639	Eh
One Electron Energy	-2162.43999889	Eh
Two Electron Energy	865.57806250	Eh
Potential Energy	-1368.86867553	Eh
Kinetic Energy	682.27510255	Eh
Virial Ratio	2.00632951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49946	-0.15845	-0.65791
y	0.11588	0.04534	0.16121
z	-0.31667	-0.18256	-0.49922
μ [Debye]			2.13882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59357298	Eh
Dispersion correction	-0.01063363	Eh
Final Single Point Energy	-686.52409208	Eh
CPCM Dielectric	-0.07009408	Eh
Nuclear Repulsion	610.26836342	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF67_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497260
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 )

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