/9H2O/9Agua-solo/basicity/water CONF139

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF139_orca
O	-0.462053	-2.398788	1.997367
H	-1.014806	-2.206657	1.211418
H	-0.430527	-3.359174	2.042002
H	2.779813	1.243025	0.767352
H	-2.345980	1.201946	0.897889
H	-2.542012	-2.148189	-0.654839
O	-4.190908	1.997519	-1.444069
H	-4.939301	2.050834	-0.841457
O	1.850454	0.896913	0.975947
H	1.880718	-0.147606	0.973964
H	-3.925289	2.916243	-1.572811
H	1.221995	1.152535	0.184102
O	-2.197408	0.946396	-0.018664
H	-2.945069	1.337788	-0.536762
O	4.214330	1.777648	0.422623
H	4.278902	2.687815	0.734416
O	-1.761332	-1.694934	-0.320861
H	-2.019439	-0.750919	-0.204206
O	1.842972	-1.605089	0.830174
H	1.046921	-1.919406	1.327235
H	1.578856	-1.688409	-0.105063
O	0.581623	-1.337338	-1.709983
H	-0.296616	-1.567380	-1.340484
H	0.633344	-1.773369	-2.566529
O	0.330600	1.350481	-0.969730
H	-0.588573	1.310893	-0.621577
H	0.443804	0.495131	-1.430947
H	4.850666	1.293691	0.961629

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961939
O1	H2	0.979881
H4	O9	1.013417
H5	O13	0.963041
H6	O17	0.962519
O7	H11	0.964978
O7	H8	0.962328
O9	H12	1.042747
O9	H10	1.044959
O13	H14	0.990258
O15	H16	0.964255
O15	H28	0.964192
O17	H18	0.985592
O19	H20	0.989728
O19	H21	0.975381
O22	H24	0.962533
O22	H23	0.980180
O25	H27	0.978345
O25	H26	0.983695

Solvation input


CPCM Dielectric	-0.13859015Eh
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	-687.03997886	Eh
Nuclear Repulsion	588.95298773	Eh
Electronic Energy	-1275.99296659	Eh
One Electron Energy	-2107.49136308	Eh
Two Electron Energy	831.49839649	Eh
Potential Energy	-1369.66207473	Eh
Kinetic Energy	682.62209587	Eh
Virial Ratio	2.00647193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29329	0.55276	-1.74053
y	0.22388	0.72451	0.94839
z	-0.22659	0.15608	-0.07052
μ [Debye]			5.04139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03997886	Eh
Dispersion correction	-0.00988383	Eh
Final Single Point Energy	-686.97267229	Eh
CPCM Dielectric	-0.13859015	Eh
Nuclear Repulsion	588.95298773	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF139_orca
O	-0.458662	-2.401369	1.998736
H	-1.015113	-2.202204	1.217351
H	-0.429598	-3.362528	2.036816
H	2.778655	1.245290	0.769180
H	-2.339320	1.203673	0.895902
H	-2.541362	-2.150278	-0.651704
O	-4.191300	2.001800	-1.441662
H	-4.944661	2.051197	-0.843615
O	1.849918	0.896152	0.975321
H	1.883123	-0.148335	0.971441
H	-3.937058	2.921282	-1.576397
H	1.222769	1.151564	0.182453
O	-2.193494	0.946220	-0.020449
H	-2.941922	1.337476	-0.536452
O	4.213728	1.778798	0.425854
H	4.278132	2.688128	0.739293
O	-1.761112	-1.696378	-0.317825
H	-2.018962	-0.752042	-0.205305
O	1.843562	-1.605695	0.829665
H	1.047770	-1.919317	1.327435
H	1.578950	-1.689402	-0.105339
O	0.579637	-1.338708	-1.710450
H	-0.297409	-1.567948	-1.338525
H	0.627367	-1.773272	-2.567487
O	0.333145	1.349561	-0.972556
H	-0.586299	1.310797	-0.625314
H	0.445843	0.493517	-1.432474
H	4.849357	1.293629	0.964243

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962352
O1	H2	0.979728
H4	O9	1.013382
H5	O13	0.962936
H6	O17	0.962440
O7	H11	0.963452
O7	H8	0.963147
O9	H12	1.042684
O9	H10	1.045022
O13	H14	0.989689
O15	H16	0.963988
O15	H28	0.963990
O17	H18	0.985352
O19	H20	0.989656
O19	H21	0.975325
O22	H24	0.962100
O22	H23	0.979841
O25	H27	0.978283
O25	H26	0.983594

Solvation input


CPCM Dielectric	-0.13846310Eh
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	-687.03995297	Eh
Nuclear Repulsion	588.91723072	Eh
Electronic Energy	-1275.95718369	Eh
One Electron Energy	-2107.42095407	Eh
Two Electron Energy	831.46377039	Eh
Potential Energy	-1369.66757387	Eh
Kinetic Energy	682.62762091	Eh
Virial Ratio	2.00646375

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.31167	0.55355	-1.75812
y	0.23013	0.72235	0.95249
z	-0.23645	0.15812	-0.07833
μ [Debye]			5.08637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03995297	Eh
Dispersion correction	-0.00988228	Eh
Final Single Point Energy	-686.97266944	Eh
CPCM Dielectric	-0.1384631	Eh
Nuclear Repulsion	588.91723072	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF139_orca
O	-0.453140	-2.404194	2.000293
H	-1.008782	-2.207096	1.218493
H	-0.421869	-3.365717	2.038070
H	2.779259	1.241312	0.770618
H	-2.326244	1.208425	0.888386
H	-2.542753	-2.152296	-0.644533
O	-4.198638	2.010363	-1.439636
H	-4.954471	2.054412	-0.843130
O	1.848360	0.896217	0.973390
H	1.876972	-0.148619	0.973575
H	-3.956903	2.930912	-1.579458
H	1.226238	1.151139	0.176456
O	-2.186898	0.947836	-0.028060
H	-2.935297	1.342700	-0.539341
O	4.212680	1.782467	0.434116
H	4.274182	2.690402	0.751356
O	-1.761668	-1.698428	-0.312831
H	-2.018897	-0.754390	-0.200201
O	1.845356	-1.605409	0.828483
H	1.051309	-1.924031	1.326071
H	1.581715	-1.690801	-0.106517
O	0.574304	-1.341918	-1.711805
H	-0.301056	-1.569660	-1.336053
H	0.615608	-1.774659	-2.569641
O	0.339094	1.347195	-0.980685
H	-0.580326	1.309962	-0.633342
H	0.450078	0.489447	-1.437910
H	4.847461	1.296061	0.971984

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962773
O1	H2	0.979182
H4	O9	1.013302
H5	O13	0.962911
H6	O17	0.962349
O7	H11	0.961975
O7	H8	0.963869
O9	H12	1.042653
O9	H10	1.045228
O13	H14	0.988649
O15	H16	0.963727
O15	H28	0.963763
O17	H18	0.984916
O19	H20	0.989760
O19	H21	0.975204
O22	H24	0.961693
O22	H23	0.979444
O25	H27	0.978317
O25	H26	0.983548

Solvation input


CPCM Dielectric	-0.13832834Eh
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	-687.03992645	Eh
Nuclear Repulsion	588.72754008	Eh
Electronic Energy	-1275.76746654	Eh
One Electron Energy	-2107.04150917	Eh
Two Electron Energy	831.27404263	Eh
Potential Energy	-1369.67274466	Eh
Kinetic Energy	682.63281821	Eh
Virial Ratio	2.00645605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.32205	0.55742	-1.76464
y	0.22051	0.71668	0.93719
z	-0.22777	0.16429	-0.06348
μ [Debye]			5.08124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03992645	Eh
Dispersion correction	-0.00987586	Eh
Final Single Point Energy	-686.97269508	Eh
CPCM Dielectric	-0.13832834	Eh
Nuclear Repulsion	588.72754008	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF139_orca
O	-0.446796	-2.409124	2.002541
H	-1.004766	-2.209803	1.223055
H	-0.414810	-3.370778	2.036391
H	2.775884	1.246623	0.773280
H	-2.316159	1.213624	0.880846
H	-2.543280	-2.154617	-0.636948
O	-4.207302	2.017456	-1.438388
H	-4.962209	2.057846	-0.840725
O	1.846956	0.893909	0.972176
H	1.882914	-0.150802	0.968013
H	-3.971600	2.939332	-1.579864
H	1.225246	1.147982	0.174590
O	-2.181780	0.951467	-0.035959
H	-2.931403	1.347577	-0.542994
O	4.211382	1.785547	0.443056
H	4.272673	2.692978	0.761764
O	-1.762254	-1.699874	-0.306254
H	-2.018428	-0.755076	-0.199291
O	1.847303	-1.607349	0.827198
H	1.053404	-1.923312	1.326891
H	1.582215	-1.693972	-0.107063
O	0.569008	-1.345315	-1.713535
H	-0.305181	-1.571919	-1.334314
H	0.605339	-1.777150	-2.572115
O	0.345313	1.344087	-0.988248
H	-0.575330	1.309643	-0.643623
H	0.454671	0.484988	-1.443675
H	4.844667	1.297682	0.981352

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962781
O1	H2	0.979111
H4	O9	1.013348
H5	O13	0.962972
H6	O17	0.962368
O7	H11	0.961991
O7	H8	0.963700
O9	H12	1.042698
O9	H10	1.045338
O13	H14	0.987888
O15	H16	0.963723
O15	H28	0.963756
O17	H18	0.984738
O19	H20	0.989849
O19	H21	0.974997
O22	H24	0.961749
O22	H23	0.979471
O25	H27	0.978480
O25	H26	0.983634

Solvation input


CPCM Dielectric	-0.13833125Eh
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	-687.03990036	Eh
Nuclear Repulsion	588.46561086	Eh
Electronic Energy	-1275.50551122	Eh
One Electron Energy	-2106.51718390	Eh
Two Electron Energy	831.01167268	Eh
Potential Energy	-1369.67083609	Eh
Kinetic Energy	682.63093573	Eh
Virial Ratio	2.00645878

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.32817	0.56134	-1.76683
y	0.22908	0.71106	0.94014
z	-0.22601	0.16974	-0.05628
μ [Debye]			5.08913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03990036	Eh
Dispersion correction	-0.00986804	Eh
Final Single Point Energy	-686.97271974	Eh
CPCM Dielectric	-0.13833125	Eh
Nuclear Repulsion	588.46561086	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF139_orca
O	-0.437109	-2.415912	2.005172
H	-1.002038	-2.209717	1.231895
H	-0.407729	-3.377629	2.032704
H	2.774476	1.246937	0.776236
H	-2.306369	1.222170	0.872395
H	-2.543202	-2.156966	-0.627221
O	-4.216190	2.025277	-1.436246
H	-4.969916	2.060235	-0.837702
O	1.844624	0.892881	0.968835
H	1.882117	-0.151908	0.965636
H	-3.987243	2.949740	-1.578926
H	1.228599	1.145425	0.166215
O	-2.177599	0.957599	-0.044604
H	-2.929809	1.352757	-0.547222
O	4.210267	1.790076	0.454436
H	4.269124	2.696627	0.776694
O	-1.762706	-1.700465	-0.297425
H	-2.017674	-0.754265	-0.200473
O	1.850785	-1.608241	0.825210
H	1.058705	-1.926819	1.326458
H	1.584889	-1.697052	-0.108391
O	0.563581	-1.350527	-1.716304
H	-0.309130	-1.575513	-1.331792
H	0.593149	-1.781108	-2.576180
O	0.351134	1.339775	-0.998936
H	-0.570026	1.309332	-0.655062
H	0.458252	0.477868	-1.450174
H	4.842714	1.301085	0.992935

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962559
O1	H2	0.979601
H4	O9	1.013447
H5	O13	0.963051
H6	O17	0.962462
O7	H11	0.963019
O7	H8	0.963109
O9	H12	1.042815
O9	H10	1.045466
O13	H14	0.987216
O15	H16	0.963924
O15	H28	0.963889
O17	H18	0.984735
O19	H20	0.990016
O19	H21	0.974781
O22	H24	0.962113
O22	H23	0.979843
O25	H27	0.978761
O25	H26	0.983723

Solvation input


CPCM Dielectric	-0.13831069Eh
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	-687.03986177	Eh
Nuclear Repulsion	588.10721387	Eh
Electronic Energy	-1275.14707564	Eh
One Electron Energy	-2105.80634637	Eh
Two Electron Energy	830.65927073	Eh
Potential Energy	-1369.66407685	Eh
Kinetic Energy	682.62421508	Eh
Virial Ratio	2.00646863

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.34093	0.56413	-1.77680
y	0.22997	0.70501	0.93498
z	-0.21971	0.17489	-0.04482
μ [Debye]			5.10466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03986177	Eh
Dispersion correction	-0.00985728	Eh
Final Single Point Energy	-686.97274375	Eh
CPCM Dielectric	-0.13831069	Eh
Nuclear Repulsion	588.10721387	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF139_orca
O	-0.430809	-2.420927	2.006591
H	-0.995890	-2.215928	1.233207
H	-0.398383	-3.382283	2.033734
H	2.772038	1.248562	0.777164
H	-2.300397	1.233088	0.864273
H	-2.543710	-2.154836	-0.618541
O	-4.222645	2.031152	-1.434105
H	-4.974335	2.061723	-0.833281
O	1.842442	0.891199	0.965158
H	1.883437	-0.153511	0.961967
H	-3.996320	2.957092	-1.575078
H	1.228637	1.141846	0.160199
O	-2.177006	0.965200	-0.052511
H	-2.931461	1.359612	-0.552173
O	4.209132	1.795055	0.465355
H	4.266063	2.700629	0.791099
O	-1.762745	-1.697443	-0.290901
H	-2.017799	-0.751511	-0.195317
O	1.854102	-1.610117	0.823621
H	1.062714	-1.929620	1.325749
H	1.588213	-1.701389	-0.109557
O	0.559917	-1.356764	-1.719351
H	-0.311649	-1.579555	-1.330377
H	0.583631	-1.786101	-2.580248
O	0.355422	1.333530	-1.009013
H	-0.566972	1.309030	-0.668103
H	0.460149	0.469022	-1.456423
H	4.839899	1.304914	1.005033

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962286
O1	H2	0.979522
H4	O9	1.013508
H5	O13	0.963059
H6	O17	0.962529
O7	H11	0.963567
O7	H8	0.962789
O9	H12	1.042852
O9	H10	1.045519
O13	H14	0.987130
O15	H16	0.964061
O15	H28	0.964032
O17	H18	0.984366
O19	H20	0.990207
O19	H21	0.974602
O22	H24	0.962308
O22	H23	0.980084
O25	H27	0.979039
O25	H26	0.983682

Solvation input


CPCM Dielectric	-0.13831566Eh
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	-687.03980889	Eh
Nuclear Repulsion	587.81995403	Eh
Electronic Energy	-1274.85976293	Eh
One Electron Energy	-2105.23862358	Eh
Two Electron Energy	830.37886065	Eh
Potential Energy	-1369.66142250	Eh
Kinetic Energy	682.62161360	Eh
Virial Ratio	2.00647239

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.34356	0.56534	-1.77822
y	0.22889	0.70160	0.93049
z	-0.20608	0.17755	-0.02853
μ [Debye]			5.10180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03980889	Eh
Dispersion correction	-0.00984824	Eh
Final Single Point Energy	-686.9727377	Eh
CPCM Dielectric	-0.13831566	Eh
Nuclear Repulsion	587.81995403	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF139_orca
O	-0.407835	-2.437190	2.011100
H	-0.981436	-2.221030	1.246892
H	-0.376475	-3.398815	2.026707
H	2.765463	1.250544	0.779393
H	-2.284812	1.261276	0.841381
H	-2.543006	-2.149664	-0.592250
O	-4.240505	2.047411	-1.427892
H	-4.986518	2.067270	-0.819721
O	1.835466	0.886738	0.952779
H	1.883102	-0.157740	0.952686
H	-4.020562	2.975894	-1.563558
H	1.230124	1.131921	0.139601
O	-2.175668	0.986272	-0.075168
H	-2.934310	1.383480	-0.566820
O	4.204963	1.810059	0.497826
H	4.255504	2.712872	0.832690
O	-1.762461	-1.688850	-0.268338
H	-2.016409	-0.741660	-0.188790
O	1.865776	-1.615400	0.817951
H	1.077874	-1.939641	1.323212
H	1.599010	-1.714023	-0.113679
O	0.548483	-1.375186	-1.726845
H	-0.319914	-1.590691	-1.326408
H	0.556376	-1.801925	-2.589572
O	0.366129	1.314459	-1.038951
H	-0.557236	1.304838	-0.701002
H	0.463411	0.442920	-1.475961
H	4.831147	1.317554	1.040935

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962263
O1	H2	0.979672
H4	O9	1.013564
H5	O13	0.963121
H6	O17	0.962559
O7	H11	0.963774
O7	H8	0.962705
O9	H12	1.042982
O9	H10	1.045564
O13	H14	0.987438
O15	H16	0.964240
O15	H28	0.964176
O17	H18	0.983863
O19	H20	0.990561
O19	H21	0.974077
O22	H24	0.962531
O22	H23	0.980258
O25	H27	0.979807
O25	H26	0.983313

Solvation input


CPCM Dielectric	-0.13833035Eh
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	-687.03974516	Eh
Nuclear Repulsion	587.05010518	Eh
Electronic Energy	-1274.08985034	Eh
One Electron Energy	-2103.71193558	Eh
Two Electron Energy	829.62208524	Eh
Potential Energy	-1369.65501395	Eh
Kinetic Energy	682.61526879	Eh
Virial Ratio	2.00648165

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36038	0.56677	-1.79361
y	0.23552	0.69300	0.92852
z	-0.17419	0.18409	0.00990
μ [Debye]			5.13374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03974516	Eh
Dispersion correction	-0.00982548	Eh
Final Single Point Energy	-686.97279824	Eh
CPCM Dielectric	-0.13833035	Eh
Nuclear Repulsion	587.05010518	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF139_orca
O	-0.381323	-2.454747	2.015281
H	-0.964204	-2.225602	1.261982
H	-0.350310	-3.416935	2.015786
H	2.756165	1.255110	0.783000
H	-2.263787	1.298277	0.812031
H	-2.543518	-2.141331	-0.559500
O	-4.259658	2.068899	-1.420361
H	-4.998092	2.074792	-0.801769
O	1.826287	0.881119	0.935977
H	1.884385	-0.162764	0.938966
H	-4.048591	3.000402	-1.547185
H	1.233337	1.118878	0.111221
O	-2.172164	1.009810	-0.102714
H	-2.940334	1.401038	-0.585502
O	4.198824	1.828734	0.536914
H	4.239134	2.727134	0.885482
O	-1.761564	-1.678163	-0.242447
H	-2.012579	-0.729462	-0.178779
O	1.879937	-1.621901	0.811436
H	1.096206	-1.951309	1.320345
H	1.612865	-1.730432	-0.118432
O	0.535970	-1.399018	-1.734933
H	-0.327332	-1.604724	-1.318362
H	0.519900	-1.819659	-2.601175
O	0.378125	1.291093	-1.075658
H	-0.546574	1.300949	-0.742127
H	0.466552	0.409205	-1.495765
H	4.818030	1.332328	1.084519

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962688
O1	H2	0.979652
H4	O9	1.013876
H5	O13	0.963518
H6	O17	0.962548
O7	H11	0.963500
O7	H8	0.963315
O9	H12	1.043236
O9	H10	1.045503
O13	H14	0.988043
O15	H16	0.964493
O15	H28	0.964213
O17	H18	0.983410
O19	H20	0.990824
O19	H21	0.973530
O22	H24	0.963106
O22	H23	0.980376
O25	H27	0.980834
O25	H26	0.983061

Solvation input


CPCM Dielectric	-0.13851300Eh
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	-687.03963235	Eh
Nuclear Repulsion	586.21566542	Eh
Electronic Energy	-1273.25529777	Eh
One Electron Energy	-2102.04942695	Eh
Two Electron Energy	828.79412918	Eh
Potential Energy	-1369.64499308	Eh
Kinetic Energy	682.60536073	Eh
Virial Ratio	2.00649610

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38633	0.56728	-1.81905
y	0.24195	0.68476	0.92671
z	-0.12535	0.19110	0.06575
μ [Debye]			5.19179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03963235	Eh
Dispersion correction	-0.00980325	Eh
Final Single Point Energy	-686.97281112	Eh
CPCM Dielectric	-0.138513	Eh
Nuclear Repulsion	586.21566542	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF139_orca
O	-0.391887	-2.446461	2.012062
H	-0.970819	-2.220819	1.255288
H	-0.361982	-3.408511	2.016907
H	2.758783	1.253088	0.779617
H	-2.273541	1.285632	0.822643
H	-2.543946	-2.141056	-0.571309
O	-4.249063	2.059674	-1.422362
H	-4.989047	2.072731	-0.806106
O	1.829472	0.882883	0.940099
H	1.883700	-0.160902	0.942969
H	-4.031790	2.989071	-1.550339
H	1.231484	1.122904	0.120181
O	-2.174414	0.999838	-0.091483
H	-2.939345	1.391251	-0.579422
O	4.199646	1.822901	0.521954
H	4.241291	2.722106	0.867186
O	-1.761373	-1.680023	-0.252981
H	-2.012497	-0.731859	-0.181821
O	1.875751	-1.619949	0.813933
H	1.090272	-1.947128	1.320939
H	1.609683	-1.725494	-0.116721
O	0.542030	-1.391731	-1.730291
H	-0.323047	-1.600050	-1.320331
H	0.533806	-1.812819	-2.595444
O	0.371465	1.297887	-1.061923
H	-0.552293	1.301251	-0.726681
H	0.462928	0.419578	-1.486929
H	4.820419	1.327717	1.068583

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962527
O1	H2	0.979175
H4	O9	1.013126
H5	O13	0.962876
H6	O17	0.962447
O7	H11	0.962998
O7	H8	0.963077
O9	H12	1.042816
O9	H10	1.045197
O13	H14	0.988134
O15	H16	0.964100
O15	H28	0.964038
O17	H18	0.983434
O19	H20	0.990494
O19	H21	0.973678
O22	H24	0.962223
O22	H23	0.979705
O25	H27	0.980011
O25	H26	0.982714

Solvation input


CPCM Dielectric	-0.13848398Eh
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	-687.03974000	Eh
Nuclear Repulsion	586.77804797	Eh
Electronic Energy	-1273.81778797	Eh
One Electron Energy	-2103.15695782	Eh
Two Electron Energy	829.33916984	Eh
Potential Energy	-1369.66254350	Eh
Kinetic Energy	682.62280350	Eh
Virial Ratio	2.00647054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37912	0.56527	-1.81384
y	0.24402	0.69068	0.93469
z	-0.13955	0.18693	0.04738
μ [Debye]			5.18796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03974	Eh
Dispersion correction	-0.00981995	Eh
Final Single Point Energy	-686.97282363	Eh
CPCM Dielectric	-0.13848398	Eh
Nuclear Repulsion	586.77804797	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF139_orca
O	-0.391887	-2.446461	2.012062
H	-0.970819	-2.220819	1.255288
H	-0.361982	-3.408511	2.016907
H	2.758783	1.253088	0.779617
H	-2.273541	1.285632	0.822643
H	-2.543946	-2.141056	-0.571309
O	-4.249063	2.059674	-1.422362
H	-4.989047	2.072731	-0.806106
O	1.829472	0.882883	0.940099
H	1.883700	-0.160902	0.942969
H	-4.031790	2.989071	-1.550339
H	1.231484	1.122904	0.120181
O	-2.174414	0.999838	-0.091483
H	-2.939345	1.391251	-0.579422
O	4.199646	1.822901	0.521954
H	4.241291	2.722106	0.867186
O	-1.761373	-1.680023	-0.252981
H	-2.012497	-0.731859	-0.181821
O	1.875751	-1.619949	0.813933
H	1.090272	-1.947128	1.320939
H	1.609683	-1.725494	-0.116721
O	0.542030	-1.391731	-1.730291
H	-0.323047	-1.600050	-1.320331
H	0.533806	-1.812819	-2.595444
O	0.371465	1.297887	-1.061923
H	-0.552293	1.301251	-0.726681
H	0.462928	0.419578	-1.486929
H	4.820419	1.327717	1.068583

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.962527
O1	H2	0.979175
H4	O9	1.013126
H5	O13	0.962876
H6	O17	0.962447
O7	H11	0.962998
O7	H8	0.963077
O9	H12	1.042816
O9	H10	1.045197
O13	H14	0.988134
O15	H16	0.964100
O15	H28	0.964038
O17	H18	0.983434
O19	H20	0.990494
O19	H21	0.973678
O22	H24	0.962223
O22	H23	0.979705
O25	H27	0.980011
O25	H26	0.982714

Solvation input


CPCM Dielectric	-0.13848513Eh
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	-687.03969728	Eh
Nuclear Repulsion	586.77804797	Eh
Electronic Energy	-1273.81774525	Eh
One Electron Energy	-2103.15458206	Eh
Two Electron Energy	829.33683681	Eh
Potential Energy	-1369.65976786	Eh
Kinetic Energy	682.62007058	Eh
Virial Ratio	2.00647450

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37912	0.56508	-1.81404
y	0.24402	0.69102	0.93504
z	-0.13955	0.18655	0.04700
μ [Debye]			5.18878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03969728	Eh
Dispersion correction	-0.00981995	Eh
Final Single Point Energy	-686.97278091	Eh
CPCM Dielectric	-0.13848513	Eh
Nuclear Repulsion	586.77804797	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF139_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497345
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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