/9H2O/9Agua-solo/basicity/water CONF147

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF147_orca
O	0.371242	-2.431130	-0.409272
H	1.037716	-1.824941	-0.781720
H	0.256204	-2.133821	0.505072
H	0.778992	1.321537	0.781476
H	2.040644	-0.290327	-2.285087
H	-3.136021	-2.728554	1.515694
O	2.615977	3.801337	-0.750487
H	3.463682	4.091290	-0.397409
O	-0.245262	1.222673	1.036260
H	-0.373012	0.319269	1.490863
H	1.977237	4.401063	-0.354396
H	-0.789501	1.194714	0.165651
O	2.273822	-0.616856	-1.408936
H	3.152750	-0.998045	-1.512810
O	2.144817	1.408177	0.432176
H	2.271665	0.717021	-0.252428
O	-3.043028	-1.792699	1.309787
H	-2.821379	-1.771269	0.356966
O	-0.580219	-1.093448	2.073330
H	-0.471205	-1.130539	3.029762
H	-1.518798	-1.355416	1.888095
O	-2.008573	-1.553236	-1.235427
H	-1.116709	-1.930354	-1.021242
H	-2.306084	-1.991346	-2.039436
O	-1.590684	1.099773	-1.119622
H	-2.451972	1.495001	-0.944058
H	-1.773012	0.137305	-1.243547
H	2.317724	2.270649	-0.014050

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	H2	0.974869
O1	H3	0.968324
H4	O9	1.060087
H5	O13	0.963656
H6	O17	0.962741
O7	H8	0.962985
O7	H11	0.961534
O9	H12	1.027102
O9	H10	1.019374
O13	H14	0.963644
O15	H16	0.981055
O15	H28	0.986343
O17	H18	0.978496
O19	H20	0.963339
O19	H21	0.991902
O22	H23	0.991723
O22	H24	0.962748
O25	H27	0.987393
O25	H26	0.963766

Solvation input


CPCM Dielectric	-0.13870807Eh
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	-687.04095604	Eh
Nuclear Repulsion	601.19797557	Eh
Electronic Energy	-1288.23893161	Eh
One Electron Energy	-2131.34772273	Eh
Two Electron Energy	843.10879112	Eh
Potential Energy	-1369.68142716	Eh
Kinetic Energy	682.64047112	Eh
Virial Ratio	2.00644627

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.55392	0.32861	0.88253
y	-0.24891	0.56772	0.31881
z	-0.79430	0.03897	-0.75532
μ [Debye]			3.06180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04095604	Eh
Dispersion correction	-0.01017272	Eh
Final Single Point Energy	-686.97517302	Eh
CPCM Dielectric	-0.13870807	Eh
Nuclear Repulsion	601.19797557	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF147_orca
O	0.372115	-2.430417	-0.408771
H	1.039007	-1.824596	-0.781394
H	0.256642	-2.131966	0.505037
H	0.778028	1.320455	0.781858
H	2.039472	-0.291801	-2.285755
H	-3.132291	-2.732417	1.512787
O	2.616100	3.798373	-0.749640
H	3.464058	4.092655	-0.401114
O	-0.246474	1.222965	1.036321
H	-0.375999	0.319901	1.491095
H	1.977375	4.401844	-0.356072
H	-0.790346	1.195886	0.165473
O	2.274034	-0.616734	-1.409188
H	3.152110	-0.999814	-1.514057
O	2.144322	1.406982	0.433942
H	2.270479	0.717046	-0.251940
O	-3.042898	-1.795358	1.311443
H	-2.823719	-1.767949	0.357909
O	-0.579995	-1.092904	2.074229
H	-0.471816	-1.129348	3.030823
H	-1.516861	-1.360866	1.887672
O	-2.008112	-1.551687	-1.234959
H	-1.117456	-1.930924	-1.019079
H	-2.305155	-1.989497	-2.039201
O	-1.589922	1.101614	-1.120389
H	-2.451247	1.497341	-0.946623
H	-1.772393	0.139228	-1.244138
H	2.317919	2.269928	-0.011106

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	H2	0.974993
O1	H3	0.968221
H4	O9	1.060123
H5	O13	0.963831
H6	O17	0.962606
O7	H8	0.962863
O7	H11	0.962831
O9	H12	1.027086
O9	H10	1.019373
O13	H14	0.963725
O15	H16	0.981000
O15	H28	0.986347
O17	H18	0.978784
O19	H20	0.963381
O19	H21	0.992132
O22	H23	0.991813
O22	H24	0.962662
O25	H27	0.987318
O25	H26	0.963678

Solvation input


CPCM Dielectric	-0.13869266Eh
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	-687.04087501	Eh
Nuclear Repulsion	601.18216114	Eh
Electronic Energy	-1288.22303615	Eh
One Electron Energy	-2131.32056023	Eh
Two Electron Energy	843.09752408	Eh
Potential Energy	-1369.67707596	Eh
Kinetic Energy	682.63620095	Eh
Virial Ratio	2.00645245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.55112	0.32752	0.87864
y	-0.24430	0.56870	0.32440
z	-0.80766	0.03792	-0.76974
μ [Debye]			3.08149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04087501	Eh
Dispersion correction	-0.0101718	Eh
Final Single Point Energy	-686.97509929	Eh
CPCM Dielectric	-0.13869266	Eh
Nuclear Repulsion	601.18216114	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF147_orca
O	0.372786	-2.429562	-0.408612
H	1.040147	-1.823687	-0.780636
H	0.257824	-2.131950	0.505481
H	0.776797	1.320519	0.782024
H	2.039038	-0.292103	-2.286402
H	-3.131959	-2.734198	1.516914
O	2.616680	3.797044	-0.751692
H	3.464010	4.090815	-0.401432
O	-0.247536	1.222138	1.036808
H	-0.375882	0.318447	1.490666
H	1.977787	4.400870	-0.357037
H	-0.791590	1.196074	0.165956
O	2.273459	-0.617019	-1.409685
H	3.151305	-1.000781	-1.514538
O	2.143347	1.407433	0.434843
H	2.270394	0.716371	-0.249718
O	-3.043230	-1.798116	1.311096
H	-2.820692	-1.775373	0.358275
O	-0.581149	-1.094271	2.073955
H	-0.471842	-1.130439	3.030483
H	-1.519800	-1.357024	1.888726
O	-2.007640	-1.549630	-1.234492
H	-1.115430	-1.926240	-1.020424
H	-2.304226	-1.987432	-2.038843
O	-1.589277	1.104041	-1.121076
H	-2.450428	1.500548	-0.948555
H	-1.772342	0.141859	-1.245003
H	2.316397	2.269677	-0.011943

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	H2	0.975119
O1	H3	0.968171
H4	O9	1.060119
H5	O13	0.963928
H6	O17	0.962540
O7	H8	0.962783
O7	H11	0.963609
O9	H12	1.027160
O9	H10	1.019371
O13	H14	0.963785
O15	H16	0.980985
O15	H28	0.986422
O17	H18	0.978728
O19	H20	0.963432
O19	H21	0.992177
O22	H23	0.991816
O22	H24	0.962608
O25	H27	0.987251
O25	H26	0.963619

Solvation input


CPCM Dielectric	-0.13875673Eh
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	-687.04094765	Eh
Nuclear Repulsion	601.17780046	Eh
Electronic Energy	-1288.21874811	Eh
One Electron Energy	-2131.31288982	Eh
Two Electron Energy	843.09414171	Eh
Potential Energy	-1369.67609021	Eh
Kinetic Energy	682.63514256	Eh
Virial Ratio	2.00645411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.55554	0.32743	0.88297
y	-0.24224	0.56986	0.32762
z	-0.80293	0.03814	-0.76479
μ [Debye]			3.08373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04094765	Eh
Dispersion correction	-0.01017142	Eh
Final Single Point Energy	-686.97516478	Eh
CPCM Dielectric	-0.13875673	Eh
Nuclear Repulsion	601.17780046	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF147_orca
O	0.373594	-2.428825	-0.407950
H	1.039737	-1.822128	-0.780934
H	0.259079	-2.130881	0.506115
H	0.775948	1.320277	0.784051
H	2.039053	-0.292728	-2.287028
H	-3.131060	-2.738288	1.514684
O	2.616437	3.795268	-0.752653
H	3.464037	4.089503	-0.403201
O	-0.248925	1.222434	1.036772
H	-0.378285	0.318890	1.490667
H	1.978449	4.399906	-0.358552
H	-0.791168	1.196850	0.164716
O	2.272880	-0.617764	-1.410253
H	3.150859	-1.001324	-1.514535
O	2.142395	1.406703	0.435579
H	2.269028	0.716387	-0.249707
O	-3.041658	-1.801511	1.312175
H	-2.821376	-1.775275	0.358976
O	-0.581360	-1.093817	2.074802
H	-0.472155	-1.129516	3.031336
H	-1.518980	-1.359942	1.889381
O	-2.006813	-1.547576	-1.233738
H	-1.115385	-1.925554	-1.019073
H	-2.303567	-1.985418	-2.038038
O	-1.588756	1.106434	-1.122359
H	-2.450031	1.502584	-0.949561
H	-1.771280	0.144152	-1.246084
H	2.316218	2.269271	-0.010487

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	H2	0.975164
O1	H3	0.968194
H4	O9	1.060097
H5	O13	0.963876
H6	O17	0.962577
O7	H8	0.962869
O7	H11	0.963292
O9	H12	1.027212
O9	H10	1.019385
O13	H14	0.963764
O15	H16	0.980912
O15	H28	0.986516
O17	H18	0.978673
O19	H20	0.963409
O19	H21	0.992136
O22	H23	0.991762
O22	H24	0.962635
O25	H27	0.987223
O25	H26	0.963633

Solvation input


CPCM Dielectric	-0.13871091Eh
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	-687.04097370	Eh
Nuclear Repulsion	601.18966229	Eh
Electronic Energy	-1288.23063599	Eh
One Electron Energy	-2131.33836741	Eh
Two Electron Energy	843.10773143	Eh
Potential Energy	-1369.67706331	Eh
Kinetic Energy	682.63608961	Eh
Virial Ratio	2.00645276

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.55460	0.32632	0.88093
y	-0.24032	0.57069	0.33037
z	-0.80613	0.03798	-0.76815
μ [Debye]			3.08724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0409737	Eh
Dispersion correction	-0.01017119	Eh
Final Single Point Energy	-686.97519544	Eh
CPCM Dielectric	-0.13871091	Eh
Nuclear Repulsion	601.18966229	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF147_orca
O	0.374893	-2.426123	-0.407400
H	1.042656	-1.820379	-0.779331
H	0.259672	-2.128384	0.506663
H	0.772315	1.320182	0.781886
H	2.036719	-0.294637	-2.287781
H	-3.124575	-2.747334	1.513290
O	2.616371	3.789812	-0.753379
H	3.464481	4.088720	-0.408673
O	-0.251536	1.222645	1.038072
H	-0.379594	0.318661	1.491403
H	1.979294	4.397747	-0.363865
H	-0.796390	1.199193	0.167492
O	2.272566	-0.617791	-1.410903
H	3.149120	-1.004023	-1.516982
O	2.140388	1.404885	0.438624
H	2.268074	0.715495	-0.247112
O	-3.040854	-1.809331	1.313515
H	-2.821020	-1.778570	0.360403
O	-0.582923	-1.093560	2.076612
H	-0.474208	-1.128601	3.033177
H	-1.519107	-1.364416	1.890380
O	-2.005488	-1.542928	-1.232508
H	-1.114540	-1.921447	-1.017315
H	-2.301272	-1.980327	-2.037443
O	-1.586290	1.111361	-1.123997
H	-2.447250	1.510576	-0.956312
H	-1.771072	0.149470	-1.246916
H	2.316381	2.267505	-0.006596

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	H2	0.975277
O1	H3	0.968213
H4	O9	1.059913
H5	O13	0.963830
H6	O17	0.962688
O7	H8	0.963047
O7	H11	0.962898
O9	H12	1.027290
O9	H10	1.019360
O13	H14	0.963730
O15	H16	0.980712
O15	H28	0.986564
O17	H18	0.978619
O19	H20	0.963360
O19	H21	0.992213
O22	H23	0.991652
O22	H24	0.962666
O25	H27	0.987161
O25	H26	0.963713

Solvation input


CPCM Dielectric	-0.13867763Eh
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	-687.04092466	Eh
Nuclear Repulsion	601.21721879	Eh
Electronic Energy	-1288.25814345	Eh
One Electron Energy	-2131.39954789	Eh
Two Electron Energy	843.14140444	Eh
Potential Energy	-1369.67745011	Eh
Kinetic Energy	682.63652545	Eh
Virial Ratio	2.00645204

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.55623	0.32509	0.88132
y	-0.23397	0.57268	0.33871
z	-0.82233	0.03676	-0.78557
μ [Debye]			3.12194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04092466	Eh
Dispersion correction	-0.01016997	Eh
Final Single Point Energy	-686.97515641	Eh
CPCM Dielectric	-0.13867763	Eh
Nuclear Repulsion	601.21721879	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF147_orca
O	0.374541	-2.425930	-0.407275
H	1.042508	-1.820616	-0.779550
H	0.259436	-2.127855	0.506659
H	0.773755	1.319340	0.786461
H	2.036789	-0.294464	-2.287649
H	-3.124680	-2.747118	1.514563
O	2.616882	3.790382	-0.754526
H	3.464687	4.087347	-0.407757
O	-0.251426	1.222992	1.037813
H	-0.382532	0.319522	1.491358
H	1.979083	4.396893	-0.363571
H	-0.792228	1.199491	0.164712
O	2.272572	-0.617790	-1.410789
H	3.149267	-1.003739	-1.516757
O	2.140716	1.405446	0.438098
H	2.267544	0.715192	-0.246934
O	-3.041041	-1.809560	1.312911
H	-2.819915	-1.780761	0.360051
O	-0.583100	-1.093301	2.076321
H	-0.474019	-1.128594	3.032856
H	-1.519529	-1.363625	1.890471
O	-2.005520	-1.542626	-1.232832
H	-1.114259	-1.920592	-1.017770
H	-2.301169	-1.980194	-2.037699
O	-1.586923	1.111803	-1.123996
H	-2.448038	1.509407	-0.953642
H	-1.770413	0.149708	-1.247560
H	2.313832	2.267619	-0.008956

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	H2	0.975281
O1	H3	0.968180
H4	O9	1.059932
H5	O13	0.963855
H6	O17	0.962639
O7	H8	0.962918
O7	H11	0.963062
O9	H12	1.027290
O9	H10	1.019387
O13	H14	0.963732
O15	H16	0.980716
O15	H28	0.986493
O17	H18	0.978605
O19	H20	0.963381
O19	H21	0.992227
O22	H23	0.991694
O22	H24	0.962645
O25	H27	0.987200
O25	H26	0.963654

Solvation input


CPCM Dielectric	-0.13872507Eh
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	-687.04097402	Eh
Nuclear Repulsion	601.20660601	Eh
Electronic Energy	-1288.24758002	Eh
One Electron Energy	-2131.37254924	Eh
Two Electron Energy	843.12496921	Eh
Potential Energy	-1369.67750989	Eh
Kinetic Energy	682.63653588	Eh
Virial Ratio	2.00645210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.55734	0.32511	0.88245
y	-0.24028	0.57289	0.33261
z	-0.81483	0.03790	-0.77693
μ [Debye]			3.10574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04097402	Eh
Dispersion correction	-0.01017055	Eh
Final Single Point Energy	-686.97520005	Eh
CPCM Dielectric	-0.13872507	Eh
Nuclear Repulsion	601.20660601	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF147_orca
O	0.374667	-2.425346	-0.406653
H	1.040670	-1.818699	-0.780360
H	0.260632	-2.127443	0.507446
H	0.772493	1.319997	0.785805
H	2.037396	-0.294324	-2.287893
H	-3.123142	-2.751239	1.512158
O	2.616513	3.788875	-0.755202
H	3.464861	4.085944	-0.410006
O	-0.252197	1.223177	1.038567
H	-0.382109	0.319275	1.491565
H	1.979078	4.396314	-0.364702
H	-0.793929	1.200102	0.166039
O	2.272222	-0.618272	-1.410999
H	3.149155	-1.003931	-1.516149
O	2.140005	1.404624	0.438677
H	2.266709	0.714871	-0.246887
O	-3.039726	-1.813048	1.313616
H	-2.820572	-1.780869	0.360384
O	-0.583324	-1.093405	2.076840
H	-0.474255	-1.128021	3.033419
H	-1.520168	-1.362239	1.891394
O	-2.005356	-1.541496	-1.232347
H	-1.113875	-1.919207	-1.017606
H	-2.300911	-1.978894	-2.037331
O	-1.586231	1.112915	-1.124089
H	-2.447479	1.511092	-0.955805
H	-1.769907	0.150835	-1.247610
H	2.315562	2.266912	-0.007305

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	H2	0.975314
O1	H3	0.968157
H4	O9	1.059836
H5	O13	0.963861
H6	O17	0.962590
O7	H8	0.962863
O7	H11	0.963222
O9	H12	1.027283
O9	H10	1.019374
O13	H14	0.963743
O15	H16	0.980720
O15	H28	0.986540
O17	H18	0.978629
O19	H20	0.963399
O19	H21	0.992138
O22	H23	0.991725
O22	H24	0.962636
O25	H27	0.987214
O25	H26	0.963645

Solvation input


CPCM Dielectric	-0.13868085Eh
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	-687.04095886	Eh
Nuclear Repulsion	601.22434971	Eh
Electronic Energy	-1288.26530857	Eh
One Electron Energy	-2131.41047745	Eh
Two Electron Energy	843.14516888	Eh
Potential Energy	-1369.67717049	Eh
Kinetic Energy	682.63621163	Eh
Virial Ratio	2.00645255

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.55764	0.32450	0.88214
y	-0.23145	0.57397	0.34252
z	-0.82177	0.03767	-0.78411
μ [Debye]			3.12373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04095886	Eh
Dispersion correction	-0.01017074	Eh
Final Single Point Energy	-686.97518437	Eh
CPCM Dielectric	-0.13868085	Eh
Nuclear Repulsion	601.22434971	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF147_orca
O	0.374682	-2.422872	-0.406247
H	1.042278	-1.817288	-0.778978
H	0.260532	-2.125613	0.508035
H	0.770634	1.319809	0.787384
H	2.035817	-0.295103	-2.288244
H	-3.119141	-2.758054	1.511219
O	2.616763	3.785009	-0.756725
H	3.465373	4.083700	-0.413529
O	-0.254184	1.224044	1.039496
H	-0.385083	0.320183	1.492243
H	1.979577	4.394574	-0.369315
H	-0.795067	1.202073	0.166361
O	2.271930	-0.618130	-1.411366
H	3.148033	-1.005358	-1.517670
O	2.138738	1.403511	0.440676
H	2.266076	0.713647	-0.244588
O	-3.038367	-1.819367	1.313804
H	-2.818820	-1.785474	0.360849
O	-0.584441	-1.092164	2.078524
H	-0.475863	-1.126077	3.035170
H	-1.519370	-1.367231	1.892278
O	-2.004715	-1.537710	-1.232074
H	-1.113452	-1.915728	-1.017052
H	-2.299740	-1.974829	-2.037412
O	-1.584682	1.116515	-1.125184
H	-2.445533	1.516462	-0.958930
H	-1.769793	0.154647	-1.247991
H	2.314524	2.265523	-0.005839

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	H2	0.975369
O1	H3	0.968145
H4	O9	1.059709
H5	O13	0.963852
H6	O17	0.962616
O7	H8	0.962880
O7	H11	0.963152
O9	H12	1.027328
O9	H10	1.019352
O13	H14	0.963744
O15	H16	0.980670
O15	H28	0.986580
O17	H18	0.978505
O19	H20	0.963385
O19	H21	0.992190
O22	H23	0.991707
O22	H24	0.962643
O25	H27	0.987187
O25	H26	0.963671

Solvation input


CPCM Dielectric	-0.13865274Eh
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	-687.04096484	Eh
Nuclear Repulsion	601.24804647	Eh
Electronic Energy	-1288.28901131	Eh
One Electron Energy	-2131.46188614	Eh
Two Electron Energy	843.17287483	Eh
Potential Energy	-1369.67760160	Eh
Kinetic Energy	682.63663675	Eh
Virial Ratio	2.00645194

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.55976	0.32375	0.88351
y	-0.23338	0.57445	0.34108
z	-0.82825	0.03743	-0.79082
μ [Debye]			3.13613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04096484	Eh
Dispersion correction	-0.01017003	Eh
Final Single Point Energy	-686.97519697	Eh
CPCM Dielectric	-0.13865274	Eh
Nuclear Repulsion	601.24804647	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF147_orca
O	0.374682	-2.422872	-0.406247
H	1.042278	-1.817288	-0.778978
H	0.260532	-2.125613	0.508035
H	0.770634	1.319809	0.787384
H	2.035817	-0.295103	-2.288244
H	-3.119141	-2.758054	1.511219
O	2.616763	3.785009	-0.756725
H	3.465373	4.083700	-0.413529
O	-0.254184	1.224044	1.039496
H	-0.385083	0.320183	1.492243
H	1.979577	4.394574	-0.369315
H	-0.795067	1.202073	0.166361
O	2.271930	-0.618130	-1.411366
H	3.148033	-1.005358	-1.517670
O	2.138738	1.403511	0.440676
H	2.266076	0.713647	-0.244588
O	-3.038367	-1.819367	1.313804
H	-2.818820	-1.785474	0.360849
O	-0.584441	-1.092164	2.078524
H	-0.475863	-1.126077	3.035170
H	-1.519370	-1.367231	1.892278
O	-2.004715	-1.537710	-1.232074
H	-1.113452	-1.915728	-1.017052
H	-2.299740	-1.974829	-2.037412
O	-1.584682	1.116515	-1.125184
H	-2.445533	1.516462	-0.958930
H	-1.769793	0.154647	-1.247991
H	2.314524	2.265523	-0.005839

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	H2	0.975369
O1	H3	0.968145
H4	O9	1.059709
H5	O13	0.963852
H6	O17	0.962616
O7	H8	0.962880
O7	H11	0.963152
O9	H12	1.027328
O9	H10	1.019352
O13	H14	0.963744
O15	H16	0.980670
O15	H28	0.986580
O17	H18	0.978505
O19	H20	0.963385
O19	H21	0.992190
O22	H23	0.991707
O22	H24	0.962643
O25	H27	0.987187
O25	H26	0.963671

Solvation input


CPCM Dielectric	-0.13866206Eh
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	-687.04096367	Eh
Nuclear Repulsion	601.24804647	Eh
Electronic Energy	-1288.28901013	Eh
One Electron Energy	-2131.46167772	Eh
Two Electron Energy	843.17266758	Eh
Potential Energy	-1369.67743383	Eh
Kinetic Energy	682.63647017	Eh
Virial Ratio	2.00645218

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.55976	0.32362	0.88337
y	-0.23338	0.57486	0.34148
z	-0.82825	0.03751	-0.79074
μ [Debye]			3.13603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04096367	Eh
Dispersion correction	-0.01017003	Eh
Final Single Point Energy	-686.97519579	Eh
CPCM Dielectric	-0.13866206	Eh
Nuclear Repulsion	601.24804647	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF147_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497368
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 )

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