/9H2O/9Agua-solo/water CONF27

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF27_orca
O	0.705370	-1.920358	-1.255513
H	1.325767	-1.315458	-0.773129
H	1.255420	-2.570893	-1.702546
H	-0.007586	0.883980	-2.316759
H	-1.825367	-1.267236	0.308848
H	1.776963	0.019300	0.842544
O	1.234165	2.016008	-1.510644
H	1.701209	2.711382	-1.984073
O	-0.643559	2.984950	0.212105
H	-0.262860	2.944614	1.094215
H	0.621833	2.462194	-0.884482
H	-1.224010	2.196636	0.158911
O	-1.508945	-2.184402	0.378001
H	-0.747894	-2.212426	-0.234903
O	-0.671575	0.189272	-2.481587
H	-0.219132	-0.628957	-2.199233
O	2.258562	-0.134686	0.002600
H	2.040144	0.642942	-0.542554
O	-2.064051	0.623447	-0.182516
H	-1.637329	0.452544	-1.057147
H	-2.993520	0.766236	-0.384980
O	-0.119142	-2.188411	2.676437
H	0.659000	-2.720391	2.479482
H	-0.655933	-2.224954	1.846244
O	0.771948	0.342699	2.256519
H	0.467127	-0.558748	2.479553
H	0.028883	0.731572	1.809273

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	0.962076
O1	H2	0.991711
H4	O15	0.975022
H5	O13	0.972676
H6	O17	0.980385
O7	H8	0.962190
O7	H11	0.982910
O9	H12	0.980404
O9	H10	0.961601
O13	H14	0.977566
O15	H16	0.976692
O17	H18	0.974477
O19	H20	0.988068
O19	H21	0.961922
O22	H24	0.989293
O22	H23	0.962964
O25	H27	0.950472
O25	H26	0.977377

Solvation input


CPCM Dielectric	-0.07480522Eh
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	-686.59193361	Eh
Nuclear Repulsion	610.13050424	Eh
Electronic Energy	-1296.72243785	Eh
One Electron Energy	-2161.71501226	Eh
Two Electron Energy	864.99257442	Eh
Potential Energy	-1368.88790234	Eh
Kinetic Energy	682.29596873	Eh
Virial Ratio	2.00629634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31394	-0.07352	0.24042
y	0.71192	0.22086	0.93278
z	-1.04174	-0.12817	-1.16991
μ [Debye]			3.85195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59193361	Eh
Dispersion correction	-0.01078537	Eh
Final Single Point Energy	-686.5232137	Eh
CPCM Dielectric	-0.07480522	Eh
Nuclear Repulsion	610.13050424	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF27_orca
O	0.702099	-1.918484	-1.256231
H	1.324619	-1.312679	-0.778435
H	1.249897	-2.572879	-1.700364
H	-0.006657	0.885204	-2.316309
H	-1.808493	-1.261472	0.311669
H	1.782588	0.014056	0.836757
O	1.234589	2.016689	-1.509231
H	1.694646	2.720072	-1.977001
O	-0.651119	2.986220	0.209524
H	-0.270095	2.957894	1.092746
H	0.617399	2.455697	-0.881377
H	-1.215310	2.187030	0.159294
O	-1.508847	-2.183565	0.380564
H	-0.742183	-2.219117	-0.224560
O	-0.669741	0.190471	-2.483605
H	-0.216052	-0.625539	-2.199734
O	2.262852	-0.137525	-0.006196
H	2.041580	0.642999	-0.545800
O	-2.065666	0.615908	-0.186632
H	-1.632510	0.465492	-1.062125
H	-2.994313	0.768749	-0.389975
O	-0.120735	-2.194525	2.684972
H	0.655862	-2.724261	2.478986
H	-0.666427	-2.228752	1.861480
O	0.776953	0.337222	2.255130
H	0.460063	-0.566382	2.475748
H	0.030488	0.742331	1.805358

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	0.962065
O1	H2	0.991373
H4	O15	0.974845
H5	O13	0.972003
H6	O17	0.981937
O7	H8	0.961878
O7	H11	0.983795
O9	H12	0.979561
O9	H10	0.962322
O13	H14	0.977350
O15	H16	0.975853
O17	H18	0.974347
O19	H20	0.988300
O19	H21	0.962857
O22	H24	0.988479
O22	H23	0.962369
O25	H27	0.961051
O25	H26	0.982645

Solvation input


CPCM Dielectric	-0.07535994Eh
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	-686.59229785	Eh
Nuclear Repulsion	609.84839924	Eh
Electronic Energy	-1296.44069709	Eh
One Electron Energy	-2161.13712190	Eh
Two Electron Energy	864.69642481	Eh
Potential Energy	-1368.85723542	Eh
Kinetic Energy	682.26493757	Eh
Virial Ratio	2.00634264

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31990	-0.06858	0.25133
y	0.75214	0.22152	0.97366
z	-1.02399	-0.12417	-1.14817
μ [Debye]			3.87943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59229785	Eh
Dispersion correction	-0.01078407	Eh
Final Single Point Energy	-686.52350778	Eh
CPCM Dielectric	-0.07535994	Eh
Nuclear Repulsion	609.84839924	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF27_orca
O	0.698268	-1.916316	-1.258293
H	1.323357	-1.311656	-0.782273
H	1.243466	-2.575253	-1.698929
H	-0.001436	0.888653	-2.317966
H	-1.801105	-1.255172	0.312439
H	1.787436	0.009471	0.829695
O	1.235788	2.019132	-1.505528
H	1.689635	2.728760	-1.970021
O	-0.655187	2.987142	0.208000
H	-0.279889	2.966196	1.094083
H	0.614654	2.453481	-0.877917
H	-1.218199	2.187998	0.159234
O	-1.508660	-2.179363	0.385527
H	-0.741182	-2.220452	-0.218140
O	-0.666955	0.196541	-2.485957
H	-0.214961	-0.620500	-2.202379
O	2.266766	-0.141012	-0.014627
H	2.044548	0.641900	-0.550585
O	-2.063240	0.613761	-0.191295
H	-1.629424	0.451459	-1.064001
H	-2.991533	0.769262	-0.395272
O	-0.124265	-2.195369	2.694075
H	0.652162	-2.725752	2.490005
H	-0.670051	-2.234567	1.872087
O	0.782152	0.330562	2.250593
H	0.457187	-0.573054	2.470078
H	0.036159	0.745000	1.801998

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	0.962081
O1	H2	0.991436
H4	O15	0.974759
H5	O13	0.972109
H6	O17	0.982488
O7	H8	0.961927
O7	H11	0.984054
O9	H12	0.978771
O9	H10	0.962513
O13	H14	0.977305
O15	H16	0.975844
O17	H18	0.974466
O19	H20	0.988005
O19	H21	0.963076
O22	H24	0.987463
O22	H23	0.962180
O25	H27	0.964107
O25	H26	0.985037

Solvation input


CPCM Dielectric	-0.07537373Eh
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	-686.59240629	Eh
Nuclear Repulsion	609.77676074	Eh
Electronic Energy	-1296.36916703	Eh
One Electron Energy	-2161.00547378	Eh
Two Electron Energy	864.63630675	Eh
Potential Energy	-1368.85188330	Eh
Kinetic Energy	682.25947701	Eh
Virial Ratio	2.00635085

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30921	-0.06802	0.24119
y	0.74548	0.22202	0.96749
z	-1.00953	-0.12059	-1.13013
μ [Debye]			3.83079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59240629	Eh
Dispersion correction	-0.01078148	Eh
Final Single Point Energy	-686.52355619	Eh
CPCM Dielectric	-0.07537373	Eh
Nuclear Repulsion	609.77676074	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF27_orca
O	0.695473	-1.915924	-1.259598
H	1.322992	-1.311724	-0.785724
H	1.238430	-2.577346	-1.699195
H	0.001512	0.891547	-2.319131
H	-1.800348	-1.252614	0.314765
H	1.791179	0.005643	0.822954
O	1.234999	2.022029	-1.500969
H	1.686482	2.734607	-1.963358
O	-0.660869	2.987094	0.208320
H	-0.288216	2.968617	1.095440
H	0.612313	2.455116	-0.873892
H	-1.222244	2.187152	0.158534
O	-1.507702	-2.176625	0.390945
H	-0.741340	-2.218134	-0.213869
O	-0.663200	0.199014	-2.489264
H	-0.210900	-0.617662	-2.204943
O	2.270114	-0.144300	-0.021774
H	2.047253	0.639869	-0.555879
O	-2.060143	0.606714	-0.196122
H	-1.625925	0.459583	-1.071762
H	-2.988612	0.765205	-0.396729
O	-0.127300	-2.192983	2.703769
H	0.646974	-2.727371	2.501807
H	-0.673064	-2.234289	1.882550
O	0.786182	0.325901	2.244905
H	0.461348	-0.578024	2.466572
H	0.040106	0.739755	1.796258

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	0.962043
O1	H2	0.991662
H4	O15	0.974879
H5	O13	0.972235
H6	O17	0.982561
O7	H8	0.961981
O7	H11	0.984138
O9	H12	0.978533
O9	H10	0.962390
O13	H14	0.977156
O15	H16	0.975896
O17	H18	0.974606
O19	H20	0.988402
O19	H21	0.963025
O22	H24	0.986897
O22	H23	0.962216
O25	H27	0.963944
O25	H26	0.985766

Solvation input


CPCM Dielectric	-0.07532007Eh
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	-686.59245800	Eh
Nuclear Repulsion	609.77103768	Eh
Electronic Energy	-1296.36349568	Eh
One Electron Energy	-2161.00551453	Eh
Two Electron Energy	864.64201885	Eh
Potential Energy	-1368.85388531	Eh
Kinetic Energy	682.26142732	Eh
Virial Ratio	2.00634805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30201	-0.06649	0.23552
y	0.75586	0.22307	0.97892
z	-1.00385	-0.11875	-1.12260
μ [Debye]			3.83297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.592458	Eh
Dispersion correction	-0.01077958	Eh
Final Single Point Energy	-686.52355639	Eh
CPCM Dielectric	-0.07532007	Eh
Nuclear Repulsion	609.77103768	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF27_orca
O	0.690553	-1.915560	-1.262966
H	1.321835	-1.312525	-0.791812
H	1.230206	-2.580204	-1.701691
H	0.006175	0.896697	-2.319372
H	-1.797318	-1.246284	0.319766
H	1.797611	-0.002533	0.812998
O	1.233923	2.027852	-1.493370
H	1.682213	2.744056	-1.953417
O	-0.669423	2.987668	0.210393
H	-0.300209	2.969041	1.098649
H	0.608990	2.458503	-0.866706
H	-1.227687	2.185882	0.156630
O	-1.507767	-2.171565	0.398753
H	-0.740723	-2.215478	-0.205018
O	-0.657511	0.203868	-2.493409
H	-0.204901	-0.613606	-2.211286
O	2.274821	-0.149646	-0.033044
H	2.051158	0.637431	-0.562794
O	-2.057807	0.601842	-0.203523
H	-1.620642	0.456191	-1.078389
H	-2.985978	0.758525	-0.405341
O	-0.131975	-2.189125	2.717705
H	0.639785	-2.728536	2.518703
H	-0.677050	-2.231295	1.896353
O	0.793913	0.317730	2.235101
H	0.463397	-0.582561	2.463438
H	0.049910	0.734478	1.788220

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	0.962007
O1	H2	0.992045
H4	O15	0.975079
H5	O13	0.972740
H6	O17	0.982425
O7	H8	0.962058
O7	H11	0.984230
O9	H12	0.978473
O9	H10	0.962115
O13	H14	0.977151
O15	H16	0.976070
O17	H18	0.974757
O19	H20	0.988796
O19	H21	0.962695
O22	H24	0.986663
O22	H23	0.962382
O25	H27	0.962768
O25	H26	0.985851

Solvation input


CPCM Dielectric	-0.07526374Eh
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	-686.59256597	Eh
Nuclear Repulsion	609.71392687	Eh
Electronic Energy	-1296.30649284	Eh
One Electron Energy	-2160.89425931	Eh
Two Electron Energy	864.58776647	Eh
Potential Energy	-1368.85600626	Eh
Kinetic Energy	682.26344029	Eh
Virial Ratio	2.00634524

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29908	-0.06590	0.23318
y	0.75050	0.22338	0.97388
z	-0.99246	-0.11572	-1.10819
μ [Debye]			3.79647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59256597	Eh
Dispersion correction	-0.01077646	Eh
Final Single Point Energy	-686.52361639	Eh
CPCM Dielectric	-0.07526374	Eh
Nuclear Repulsion	609.71392687	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF27_orca
O	0.681126	-1.915944	-1.271328
H	1.319679	-1.315083	-0.806029
H	1.214413	-2.586753	-1.708596
H	0.020192	0.905012	-2.319857
H	-1.796505	-1.236391	0.326230
H	1.809957	-0.016601	0.795680
O	1.233820	2.040763	-1.478033
H	1.676898	2.762893	-1.934043
O	-0.686008	2.983528	0.216117
H	-0.323944	2.966386	1.107427
H	0.601755	2.464518	-0.853592
H	-1.238801	2.178202	0.157507
O	-1.505858	-2.161171	0.415318
H	-0.741760	-2.210728	-0.191583
O	-0.644484	0.214986	-2.502170
H	-0.198660	-0.606498	-2.219365
O	2.282330	-0.160230	-0.053475
H	2.058625	0.631364	-0.576360
O	-2.054570	0.591783	-0.219085
H	-1.614358	0.451366	-1.094010
H	-2.982885	0.745160	-0.422010
O	-0.142109	-2.177456	2.743238
H	0.623538	-2.730534	2.556509
H	-0.682633	-2.223835	1.919108
O	0.811014	0.307603	2.217313
H	0.476172	-0.587217	2.456967
H	0.068565	0.725716	1.772612

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	0.962072
O1	H2	0.992616
H4	O15	0.975278
H5	O13	0.973463
H6	O17	0.982257
O7	H8	0.962151
O7	H11	0.984378
O9	H12	0.978553
O9	H10	0.962194
O13	H14	0.977052
O15	H16	0.976511
O17	H18	0.974717
O19	H20	0.989443
O19	H21	0.962534
O22	H24	0.986665
O22	H23	0.962797
O25	H27	0.961149
O25	H26	0.985016

Solvation input


CPCM Dielectric	-0.07506982Eh
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	-686.59267089	Eh
Nuclear Repulsion	609.60908340	Eh
Electronic Energy	-1296.20175429	Eh
One Electron Energy	-2160.70453710	Eh
Two Electron Energy	864.50278281	Eh
Potential Energy	-1368.85810649	Eh
Kinetic Energy	682.26543560	Eh
Virial Ratio	2.00634245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28277	-0.06849	0.21428
y	0.72353	0.22524	0.94878
z	-0.97319	-0.11089	-1.08409
μ [Debye]			3.70208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59267089	Eh
Dispersion correction	-0.01076734	Eh
Final Single Point Energy	-686.52363633	Eh
CPCM Dielectric	-0.07506982	Eh
Nuclear Repulsion	609.6090834	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF27_orca
O	0.674083	-1.916957	-1.278592
H	1.318315	-1.318579	-0.817560
H	1.201886	-2.592567	-1.715316
H	0.027010	0.911762	-2.317744
H	-1.793756	-1.229613	0.328899
H	1.819752	-0.029751	0.783890
O	1.233917	2.050462	-1.469120
H	1.673039	2.777758	-1.920883
O	-0.696783	2.978116	0.221396
H	-0.341563	2.958933	1.115524
H	0.598738	2.466049	-0.842251
H	-1.246696	2.171096	0.156042
O	-1.503663	-2.154196	0.426287
H	-0.740823	-2.209886	-0.181464
O	-0.635556	0.221556	-2.507165
H	-0.190805	-0.601728	-2.227695
O	2.286961	-0.167669	-0.069261
H	2.062479	0.629170	-0.583700
O	-2.055218	0.585713	-0.229195
H	-1.610667	0.450035	-1.103072
H	-2.983605	0.734152	-0.435796
O	-0.149917	-2.167627	2.759464
H	0.609334	-2.733835	2.584655
H	-0.685782	-2.215947	1.932091
O	0.827336	0.301941	2.204102
H	0.481376	-0.584953	2.456844
H	0.086123	0.727392	1.764051

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	0.962160
O1	H2	0.992795
H4	O15	0.975325
H5	O13	0.973906
H6	O17	0.982432
O7	H8	0.962225
O7	H11	0.984444
O9	H12	0.978753
O9	H10	0.962296
O13	H14	0.976928
O15	H16	0.976577
O17	H18	0.974675
O19	H20	0.989795
O19	H21	0.962611
O22	H24	0.986931
O22	H23	0.963126
O25	H27	0.961275
O25	H26	0.984961

Solvation input


CPCM Dielectric	-0.07496864Eh
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	-686.59273605	Eh
Nuclear Repulsion	609.49820568	Eh
Electronic Energy	-1296.09094172	Eh
One Electron Energy	-2160.50350587	Eh
Two Electron Energy	864.41256415	Eh
Potential Energy	-1368.85593094	Eh
Kinetic Energy	682.26319490	Eh
Virial Ratio	2.00634585

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26805	-0.07160	0.19645
y	0.70485	0.22649	0.93134
z	-0.94832	-0.10802	-1.05634
μ [Debye]			3.61423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59273605	Eh
Dispersion correction	-0.01075838	Eh
Final Single Point Energy	-686.52364611	Eh
CPCM Dielectric	-0.07496864	Eh
Nuclear Repulsion	609.49820568	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF27_orca
O	0.671205	-1.918477	-1.284028
H	1.317218	-1.321993	-0.823680
H	1.196566	-2.595686	-1.721015
H	0.030054	0.914375	-2.315245
H	-1.791218	-1.227828	0.327971
H	1.823855	-0.033141	0.779657
O	1.234630	2.055079	-1.464671
H	1.671670	2.784299	-1.914944
O	-0.701125	2.972960	0.225202
H	-0.349232	2.951402	1.120587
H	0.597533	2.465617	-0.836716
H	-1.250282	2.165518	0.155642
O	-1.500716	-2.151723	0.429539
H	-0.739056	-2.210860	-0.178999
O	-0.631653	0.224631	-2.508357
H	-0.187713	-0.599911	-2.231602
O	2.287481	-0.171118	-0.075632
H	2.063474	0.626982	-0.587578
O	-2.058746	0.585019	-0.233288
H	-1.610690	0.448344	-1.104951
H	-2.987193	0.727682	-0.444591
O	-0.156162	-2.159792	2.765189
H	0.598265	-2.734724	2.599569
H	-0.687823	-2.207670	1.934634
O	0.838562	0.302535	2.200876
H	0.489696	-0.581329	2.458042
H	0.096908	0.730631	1.762788

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	0.962067
O1	H2	0.992495
H4	O15	0.975139
H5	O13	0.973802
H6	O17	0.982602
O7	H8	0.962035
O7	H11	0.984257
O9	H12	0.978966
O9	H10	0.962293
O13	H14	0.976699
O15	H16	0.976497
O17	H18	0.974285
O19	H20	0.989561
O19	H21	0.962816
O22	H24	0.987308
O22	H23	0.962879
O25	H27	0.961893
O25	H26	0.984407

Solvation input


CPCM Dielectric	-0.07495495Eh
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	-686.59275298	Eh
Nuclear Repulsion	609.43134761	Eh
Electronic Energy	-1296.02410059	Eh
One Electron Energy	-2160.37256985	Eh
Two Electron Energy	864.34846926	Eh
Potential Energy	-1368.85791085	Eh
Kinetic Energy	682.26515787	Eh
Virial Ratio	2.00634298

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26226	-0.07522	0.18704
y	0.68543	0.22560	0.91103
z	-0.94064	-0.10795	-1.04859
μ [Debye]			3.56261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59275298	Eh
Dispersion correction	-0.01075264	Eh
Final Single Point Energy	-686.52365587	Eh
CPCM Dielectric	-0.07495495	Eh
Nuclear Repulsion	609.43134761	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF27_orca
O	0.671205	-1.918477	-1.284028
H	1.317218	-1.321993	-0.823680
H	1.196566	-2.595686	-1.721015
H	0.030054	0.914375	-2.315245
H	-1.791218	-1.227828	0.327971
H	1.823855	-0.033141	0.779657
O	1.234630	2.055079	-1.464671
H	1.671670	2.784299	-1.914944
O	-0.701125	2.972960	0.225202
H	-0.349232	2.951402	1.120587
H	0.597533	2.465617	-0.836716
H	-1.250282	2.165518	0.155642
O	-1.500716	-2.151723	0.429539
H	-0.739056	-2.210860	-0.178999
O	-0.631653	0.224631	-2.508357
H	-0.187713	-0.599911	-2.231602
O	2.287481	-0.171118	-0.075632
H	2.063474	0.626982	-0.587578
O	-2.058746	0.585019	-0.233288
H	-1.610690	0.448344	-1.104951
H	-2.987193	0.727682	-0.444591
O	-0.156162	-2.159792	2.765189
H	0.598265	-2.734724	2.599569
H	-0.687823	-2.207670	1.934634
O	0.838562	0.302535	2.200876
H	0.489696	-0.581329	2.458042
H	0.096908	0.730631	1.762788

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	0.962067
O1	H2	0.992495
H4	O15	0.975139
H5	O13	0.973802
H6	O17	0.982602
O7	H8	0.962035
O7	H11	0.984257
O9	H12	0.978966
O9	H10	0.962293
O13	H14	0.976699
O15	H16	0.976497
O17	H18	0.974285
O19	H20	0.989561
O19	H21	0.962816
O22	H24	0.987308
O22	H23	0.962879
O25	H27	0.961893
O25	H26	0.984407

Solvation input


CPCM Dielectric	-0.07495568Eh
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	-686.59274599	Eh
Nuclear Repulsion	609.43134761	Eh
Electronic Energy	-1296.02409361	Eh
One Electron Energy	-2160.37200307	Eh
Two Electron Energy	864.34790947	Eh
Potential Energy	-1368.85740480	Eh
Kinetic Energy	682.26465881	Eh
Virial Ratio	2.00634371

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26226	-0.07502	0.18724
y	0.68543	0.22547	0.91090
z	-0.94064	-0.10807	-1.04871
μ [Debye]			3.56267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59274599	Eh
Dispersion correction	-0.01075264	Eh
Final Single Point Energy	-686.52364889	Eh
CPCM Dielectric	-0.07495568	Eh
Nuclear Repulsion	609.43134761	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497222
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