/9H2O/9Agua-solo/basicity/water CONF193

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF193_orca
O	-0.858651	-1.828559	-0.999280
H	-0.960360	-1.315655	-1.828218
H	-0.988019	-2.753571	-1.232976
H	1.127576	0.543881	0.109201
H	0.641975	-1.303304	-0.261027
H	-1.334285	-0.367600	2.184493
O	-2.362878	-0.308641	0.707746
H	-1.927524	-0.969528	0.128522
O	0.885737	1.570468	0.103131
H	-0.028743	1.667974	-0.361502
H	-3.284833	-0.579615	0.772113
H	0.746366	1.831576	1.086441
O	1.393803	-0.856374	0.185255
H	2.207167	-1.106262	-0.314244
O	3.657220	-1.558152	-1.145673
H	4.267374	-0.819050	-1.060164
O	-0.648845	-0.377301	2.884666
H	0.088913	-0.862696	2.494182
O	-1.415176	1.726172	-0.972652
H	-1.901747	1.127509	-0.370445
H	-1.345985	1.217934	-1.803958
O	-1.175914	-0.081218	-3.103117
H	-1.966846	-0.211592	-3.637242
H	-0.455351	0.022535	-3.733872
O	0.449948	2.075257	2.558017
H	1.290344	2.070036	3.032491
H	0.026024	1.208240	2.783362
H	4.023904	-2.256333	-0.592039

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	0.980078
O1	H3	0.962807
H4	O9	1.054706
H5	O13	0.981916
H6	O17	0.979880
O7	H8	0.980717
O7	H11	0.963105
O9	H10	1.030371
O9	H12	1.026889
O13	H14	0.986663
O15	H16	0.962222
O15	H28	0.963548
O17	H18	0.965595
O19	H21	0.976813
O19	H20	0.978674
O22	H24	0.963238
O22	H23	0.963255
O25	H26	0.965100
O25	H27	0.991065

Solvation input


CPCM Dielectric	-0.14725205Eh
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	-687.04308773	Eh
Nuclear Repulsion	611.50731257	Eh
Electronic Energy	-1298.55040029	Eh
One Electron Energy	-2151.55671804	Eh
Two Electron Energy	853.00631774	Eh
Potential Energy	-1369.64216864	Eh
Kinetic Energy	682.59908091	Eh
Virial Ratio	2.00651042

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.31746	0.24431	0.56177
y	-2.99371	0.13717	-2.85654
z	-2.53567	-0.58039	-3.11606
μ [Debye]			10.83928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04308773	Eh
Dispersion correction	-0.01058904	Eh
Final Single Point Energy	-686.97566373	Eh
CPCM Dielectric	-0.14725205	Eh
Nuclear Repulsion	611.50731257	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF193_orca
O	-0.858582	-1.825903	-1.002472
H	-0.960133	-1.318233	-1.833933
H	-0.990693	-2.751720	-1.230897
H	1.131554	0.548820	0.108626
H	0.641331	-1.301117	-0.263205
H	-1.326643	-0.364147	2.179461
O	-2.359613	-0.306716	0.707869
H	-1.927240	-0.969651	0.128878
O	0.885554	1.574584	0.104076
H	-0.028182	1.666632	-0.361886
H	-3.281703	-0.575872	0.772499
H	0.742064	1.834660	1.086859
O	1.396600	-0.854313	0.177798
H	2.206245	-1.105433	-0.324774
O	3.653459	-1.557759	-1.147131
H	4.264620	-0.819672	-1.056609
O	-0.653592	-0.367779	2.890513
H	0.076735	-0.874876	2.518714
O	-1.414812	1.723740	-0.971769
H	-1.901954	1.126800	-0.369177
H	-1.346055	1.212313	-1.800995
O	-1.175507	-0.083553	-3.104101
H	-1.964290	-0.213771	-3.641287
H	-0.452642	0.016703	-3.732862
O	0.451615	2.074082	2.561385
H	1.291845	2.062026	3.033492
H	0.021366	1.211239	2.784320
H	4.029838	-2.254946	-0.600154

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	0.979474
O1	H3	0.962688
H4	O9	1.054859
H5	O13	0.982114
H6	O17	0.979084
O7	H8	0.980643
O7	H11	0.962742
O9	H10	1.029809
O9	H12	1.026690
O13	H14	0.985477
O15	H16	0.962541
O15	H28	0.962764
O17	H18	0.963722
O19	H21	0.976678
O19	H20	0.978142
O22	H24	0.963289
O22	H23	0.963174
O25	H26	0.963855
O25	H27	0.989602

Solvation input


CPCM Dielectric	-0.14720002Eh
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	-687.04315870	Eh
Nuclear Repulsion	611.55744788	Eh
Electronic Energy	-1298.60060658	Eh
One Electron Energy	-2151.66133907	Eh
Two Electron Energy	853.06073249	Eh
Potential Energy	-1369.65992012	Eh
Kinetic Energy	682.61676142	Eh
Virial Ratio	2.00648445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.31777	0.24238	0.56014
y	-3.03161	0.13546	-2.89616
z	-2.53069	-0.57882	-3.10952
μ [Debye]			10.89438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0431587	Eh
Dispersion correction	-0.01058439	Eh
Final Single Point Energy	-686.97576602	Eh
CPCM Dielectric	-0.14720002	Eh
Nuclear Repulsion	611.55744788	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF193_orca
O	-0.858573	-1.824954	-1.006226
H	-0.962160	-1.321661	-1.840024
H	-0.994313	-2.751472	-1.229213
H	1.129167	0.553410	0.101216
H	0.642146	-1.296406	-0.272183
H	-1.324954	-0.354345	2.180538
O	-2.353095	-0.304688	0.708581
H	-1.925367	-0.967991	0.126579
O	0.885308	1.579283	0.105602
H	-0.030362	1.673016	-0.355525
H	-3.275953	-0.570750	0.773511
H	0.745658	1.833154	1.090293
O	1.398203	-0.851045	0.168569
H	2.207454	-1.102317	-0.334096
O	3.649379	-1.555709	-1.152618
H	4.262074	-0.819210	-1.054544
O	-0.665619	-0.358212	2.904342
H	0.058566	-0.885857	2.550438
O	-1.414363	1.719908	-0.972230
H	-1.900559	1.122993	-0.369005
H	-1.342822	1.204977	-1.798981
O	-1.174252	-0.088693	-3.106800
H	-1.959893	-0.217829	-3.648867
H	-0.447593	0.007493	-3.731949
O	0.451832	2.070261	2.565636
H	1.293050	2.059066	3.034525
H	0.023750	1.206803	2.787661
H	4.034461	-2.253085	-0.611948

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	0.979415
O1	H3	0.962592
H4	O9	1.054468
H5	O13	0.981953
H6	O17	0.979096
O7	H8	0.980637
O7	H11	0.962638
O9	H10	1.029503
O9	H12	1.026435
O13	H14	0.985240
O15	H16	0.963039
O15	H28	0.962780
O17	H18	0.963380
O19	H21	0.976621
O19	H20	0.978046
O22	H24	0.963378
O22	H23	0.963195
O25	H26	0.963135
O25	H27	0.988994

Solvation input


CPCM Dielectric	-0.14737998Eh
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	-687.04321457	Eh
Nuclear Repulsion	611.46262671	Eh
Electronic Energy	-1298.50584128	Eh
One Electron Energy	-2151.48561442	Eh
Two Electron Energy	852.97977314	Eh
Potential Energy	-1369.67227326	Eh
Kinetic Energy	682.62905869	Eh
Virial Ratio	2.00646640

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.33397	0.23985	0.57383
y	-3.05675	0.13319	-2.92356
z	-2.52728	-0.57797	-3.10525
μ [Debye]			10.93830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04321457	Eh
Dispersion correction	-0.01057468	Eh
Final Single Point Energy	-686.97583288	Eh
CPCM Dielectric	-0.14737998	Eh
Nuclear Repulsion	611.46262671	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF193_orca
O	-0.859952	-1.825354	-1.010204
H	-0.965747	-1.324427	-1.845492
H	-0.998249	-2.752374	-1.229343
H	1.135814	0.559937	0.103691
H	0.641414	-1.290489	-0.282334
H	-1.328886	-0.345743	2.186207
O	-2.345159	-0.301924	0.708939
H	-1.919666	-0.967071	0.127196
O	0.885694	1.583669	0.107593
H	-0.027949	1.669678	-0.359128
H	-3.268730	-0.565722	0.774324
H	0.739191	1.836855	1.091279
O	1.398416	-0.848240	0.159579
H	2.207832	-1.101029	-0.342986
O	3.647155	-1.550963	-1.161283
H	4.260336	-0.815569	-1.054098
O	-0.680022	-0.347519	2.920061
H	0.038860	-0.895660	2.584923
O	-1.413084	1.716966	-0.972597
H	-1.897762	1.119407	-0.368248
H	-1.342236	1.201049	-1.798753
O	-1.172669	-0.094049	-3.110328
H	-1.954657	-0.222851	-3.657887
H	-0.441288	-0.002833	-3.730857
O	0.455340	2.066486	2.570730
H	1.298744	2.049937	3.035597
H	0.022115	1.204976	2.793021
H	4.036300	-2.251002	-0.626259

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	0.979707
O1	H3	0.962556
H4	O9	1.053851
H5	O13	0.981796
H6	O17	0.979576
O7	H8	0.980760
O7	H11	0.962729
O9	H10	1.029548
O9	H12	1.026257
O13	H14	0.985712
O15	H16	0.963475
O15	H28	0.963192
O17	H18	0.964141
O19	H21	0.976588
O19	H20	0.978380
O22	H24	0.963481
O22	H23	0.963284
O25	H26	0.963175
O25	H27	0.989594

Solvation input


CPCM Dielectric	-0.14746463Eh
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	-687.04323525	Eh
Nuclear Repulsion	611.22720979	Eh
Electronic Energy	-1298.27044504	Eh
One Electron Energy	-2151.03882501	Eh
Two Electron Energy	852.76837997	Eh
Potential Energy	-1369.67108614	Eh
Kinetic Energy	682.62785089	Eh
Virial Ratio	2.00646822

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.34194	0.23502	0.57696
y	-3.09000	0.13123	-2.95878
z	-2.52114	-0.57723	-3.09838
μ [Debye]			10.98786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04323525	Eh
Dispersion correction	-0.01056076	Eh
Final Single Point Energy	-686.97587129	Eh
CPCM Dielectric	-0.14746463	Eh
Nuclear Repulsion	611.22720979	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF193_orca
O	-0.862402	-1.826943	-1.017714
H	-0.972731	-1.328810	-1.854861
H	-1.006169	-2.754543	-1.230837
H	1.138119	0.568430	0.097965
H	0.642548	-1.284533	-0.299107
H	-1.341741	-0.329720	2.200705
O	-2.328086	-0.295865	0.709298
H	-1.905282	-0.965470	0.130070
O	0.885940	1.590211	0.110640
H	-0.027384	1.673909	-0.357696
H	-3.253047	-0.555310	0.775279
H	0.738676	1.835602	1.095992
O	1.400451	-0.843135	0.141585
H	2.209646	-1.096250	-0.362696
O	3.645585	-1.538485	-1.182496
H	4.258436	-0.804903	-1.055708
O	-0.714631	-0.323006	2.955146
H	-0.005055	-0.912616	2.664209
O	-1.410356	1.711465	-0.975503
H	-1.890730	1.111248	-0.368856
H	-1.337425	1.194288	-1.800430
O	-1.169176	-0.106098	-3.118687
H	-1.943611	-0.234083	-3.677437
H	-0.427737	-0.025136	-3.729072
O	0.463950	2.058845	2.578898
H	1.309936	2.030196	3.039230
H	0.016161	1.203637	2.804601
H	4.037229	-2.246782	-0.659013

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	0.980369
O1	H3	0.962565
H4	O9	1.052517
H5	O13	0.981559
H6	O17	0.981067
O7	H8	0.981142
O7	H11	0.962922
O9	H10	1.029808
O9	H12	1.026071
O13	H14	0.986490
O15	H16	0.964263
O15	H28	0.963900
O17	H18	0.967358
O19	H21	0.976369
O19	H20	0.979306
O22	H24	0.963772
O22	H23	0.963500
O25	H26	0.963545
O25	H27	0.991382

Solvation input


CPCM Dielectric	-0.14757022Eh
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	-687.04321694	Eh
Nuclear Repulsion	610.61654584	Eh
Electronic Energy	-1297.65976278	Eh
One Electron Energy	-2149.86301629	Eh
Two Electron Energy	852.20325352	Eh
Potential Energy	-1369.64921252	Eh
Kinetic Energy	682.60599558	Eh
Virial Ratio	2.00650041

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.35334	0.22543	0.57878
y	-3.16185	0.12678	-3.03507
z	-2.49187	-0.57287	-3.06474
μ [Debye]			11.06172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04321694	Eh
Dispersion correction	-0.01052711	Eh
Final Single Point Energy	-686.97588674	Eh
CPCM Dielectric	-0.14757022	Eh
Nuclear Repulsion	610.61654584	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF193_orca
O	-0.862807	-1.827888	-1.016125
H	-0.972544	-1.327620	-1.852114
H	-1.006050	-2.755020	-1.231478
H	1.136403	0.565568	0.097425
H	0.643106	-1.287626	-0.295086
H	-1.347124	-0.329079	2.205835
O	-2.328073	-0.296102	0.709999
H	-1.903985	-0.965276	0.131122
O	0.885813	1.587767	0.110777
H	-0.027413	1.674488	-0.357610
H	-3.253209	-0.555226	0.774682
H	0.740025	1.832247	1.096820
O	1.400480	-0.844538	0.144850
H	2.209246	-1.095816	-0.360940
O	3.647753	-1.535687	-1.184377
H	4.259905	-0.802242	-1.057554
O	-0.715359	-0.326594	2.955017
H	-0.003520	-0.900424	2.654250
O	-1.409717	1.712526	-0.976195
H	-1.889568	1.111346	-0.369847
H	-1.336790	1.197361	-1.802252
O	-1.168803	-0.106379	-3.119064
H	-1.943069	-0.234985	-3.677660
H	-0.427106	-0.025810	-3.728843
O	0.464077	2.057193	2.578170
H	1.309883	2.028200	3.039076
H	0.015498	1.202705	2.806029
H	4.034063	-2.246945	-0.661375

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	0.980402
O1	H3	0.962533
H4	O9	1.052551
H5	O13	0.981573
H6	O17	0.980003
O7	H8	0.981195
O7	H11	0.962915
O9	H10	1.029994
O9	H12	1.026307
O13	H14	0.986441
O15	H16	0.963720
O15	H28	0.963667
O17	H18	0.962526
O19	H21	0.976260
O19	H20	0.979455
O22	H24	0.963554
O22	H23	0.963357
O25	H26	0.963671
O25	H27	0.991611

Solvation input


CPCM Dielectric	-0.14755818Eh
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	-687.04322546	Eh
Nuclear Repulsion	610.63079346	Eh
Electronic Energy	-1297.67401891	Eh
One Electron Energy	-2149.87828195	Eh
Two Electron Energy	852.20426304	Eh
Potential Energy	-1369.66958570	Eh
Kinetic Energy	682.62636024	Eh
Virial Ratio	2.00647040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.34797	0.22721	0.57518
y	-3.14463	0.12823	-3.01640
z	-2.49669	-0.57300	-3.06969
μ [Debye]			11.03635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04322546	Eh
Dispersion correction	-0.01052963	Eh
Final Single Point Energy	-686.97593331	Eh
CPCM Dielectric	-0.14755818	Eh
Nuclear Repulsion	610.63079346	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF193_orca
O	-0.864229	-1.829715	-1.016261
H	-0.974844	-1.328476	-1.851785
H	-1.009372	-2.756564	-1.231541
H	1.135462	0.563764	0.095796
H	0.644637	-1.289494	-0.295475
H	-1.358031	-0.322511	2.212459
O	-2.322298	-0.294007	0.709587
H	-1.898438	-0.964163	0.131348
O	0.885788	1.585828	0.112854
H	-0.027036	1.675780	-0.356426
H	-3.248135	-0.550664	0.773426
H	0.741805	1.826576	1.100489
O	1.401356	-0.845725	0.144551
H	2.209049	-1.092620	-0.364843
O	3.649577	-1.523704	-1.196906
H	4.260656	-0.791405	-1.062928
O	-0.733109	-0.314193	2.966801
H	-0.024728	-0.902108	2.686331
O	-1.407214	1.712169	-0.978163
H	-1.885414	1.109401	-0.371464
H	-1.333859	1.199129	-1.805121
O	-1.166622	-0.112121	-3.122947
H	-1.937088	-0.241370	-3.686444
H	-0.419940	-0.036811	-3.727055
O	0.469695	2.053207	2.580183
H	1.316575	2.017483	3.038858
H	0.015672	1.202183	2.810909
H	4.031178	-2.243738	-0.682563

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	0.980600
O1	H3	0.962528
H4	O9	1.052256
H5	O13	0.981416
H6	O17	0.979606
O7	H8	0.981390
O7	H11	0.962872
O9	H10	1.030322
O9	H12	1.026700
O13	H14	0.986310
O15	H16	0.963135
O15	H28	0.963648
O17	H18	0.962347
O19	H21	0.975936
O19	H20	0.979841
O22	H24	0.963406
O22	H23	0.963251
O25	H26	0.963776
O25	H27	0.991773

Solvation input


CPCM Dielectric	-0.14753556Eh
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	-687.04319646	Eh
Nuclear Repulsion	610.42175330	Eh
Electronic Energy	-1297.46494976	Eh
One Electron Energy	-2149.46973947	Eh
Two Electron Energy	852.00478971	Eh
Potential Energy	-1369.66822241	Eh
Kinetic Energy	682.62502595	Eh
Virial Ratio	2.00647232

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.34903	0.22397	0.57300
y	-3.17408	0.12502	-3.04906
z	-2.48795	-0.56810	-3.05605
μ [Debye]			11.06910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04319646	Eh
Dispersion correction	-0.01051733	Eh
Final Single Point Energy	-686.97596034	Eh
CPCM Dielectric	-0.14753556	Eh
Nuclear Repulsion	610.4217533	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF193_orca
O	-0.864745	-1.830189	-1.012239
H	-0.972392	-1.327916	-1.847200
H	-1.010430	-2.756513	-1.229616
H	1.132985	0.556520	0.099489
H	0.646209	-1.295892	-0.287293
H	-1.361785	-0.320987	2.209554
O	-2.326075	-0.294021	0.708005
H	-1.900219	-0.964313	0.131333
O	0.886426	1.579826	0.114082
H	-0.026307	1.674261	-0.354333
H	-3.252120	-0.550063	0.768440
H	0.745315	1.822952	1.102089
O	1.402499	-0.851218	0.152488
H	2.207957	-1.090667	-0.362401
O	3.650542	-1.514393	-1.203364
H	4.262960	-0.783926	-1.070118
O	-0.737359	-0.308237	2.964306
H	-0.029562	-0.903210	2.692498
O	-1.405247	1.714344	-0.978234
H	-1.885872	1.112030	-0.373628
H	-1.332116	1.203509	-1.806293
O	-1.164563	-0.113103	-3.122668
H	-1.934239	-0.245292	-3.686275
H	-0.417319	-0.039437	-3.725743
O	0.474415	2.053700	2.578203
H	1.320275	2.010317	3.037831
H	0.013740	1.206875	2.808639
H	4.028110	-2.238844	-0.693765

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	0.980319
O1	H3	0.962576
H4	O9	1.052692
H5	O13	0.981385
H6	O17	0.979653
O7	H8	0.981425
O7	H11	0.962689
O9	H12	1.027220
O9	H10	1.030249
O13	H14	0.985499
O15	H28	0.962849
O15	H16	0.962493
O17	H18	0.963768
O19	H21	0.975696
O19	H20	0.979454
O22	H24	0.963068
O22	H23	0.963083
O25	H26	0.963649
O25	H27	0.991178

Solvation input


CPCM Dielectric	-0.14743136Eh
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	-687.04315244	Eh
Nuclear Repulsion	610.44281002	Eh
Electronic Energy	-1297.48596246	Eh
One Electron Energy	-2149.51139606	Eh
Two Electron Energy	852.02543361	Eh
Potential Energy	-1369.67173499	Eh
Kinetic Energy	682.62858255	Eh
Virial Ratio	2.00646702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.34143	0.22372	0.56515
y	-3.18689	0.12426	-3.06263
z	-2.49012	-0.56315	-3.05327
μ [Debye]			11.08573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04315244	Eh
Dispersion correction	-0.01051709	Eh
Final Single Point Energy	-686.97597475	Eh
CPCM Dielectric	-0.14743136	Eh
Nuclear Repulsion	610.44281002	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF193_orca
O	-0.864745	-1.830189	-1.012239
H	-0.972392	-1.327916	-1.847200
H	-1.010430	-2.756513	-1.229616
H	1.132985	0.556520	0.099489
H	0.646209	-1.295892	-0.287293
H	-1.361785	-0.320987	2.209554
O	-2.326075	-0.294021	0.708005
H	-1.900219	-0.964313	0.131333
O	0.886426	1.579826	0.114082
H	-0.026307	1.674261	-0.354333
H	-3.252120	-0.550063	0.768440
H	0.745315	1.822952	1.102089
O	1.402499	-0.851218	0.152488
H	2.207957	-1.090667	-0.362401
O	3.650542	-1.514393	-1.203364
H	4.262960	-0.783926	-1.070118
O	-0.737359	-0.308237	2.964306
H	-0.029562	-0.903210	2.692498
O	-1.405247	1.714344	-0.978234
H	-1.885872	1.112030	-0.373628
H	-1.332116	1.203509	-1.806293
O	-1.164563	-0.113103	-3.122668
H	-1.934239	-0.245292	-3.686275
H	-0.417319	-0.039437	-3.725743
O	0.474415	2.053700	2.578203
H	1.320275	2.010317	3.037831
H	0.013740	1.206875	2.808639
H	4.028110	-2.238844	-0.693765

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	0.980319
O1	H3	0.962576
H4	O9	1.052692
H5	O13	0.981385
H6	O17	0.979653
O7	H8	0.981425
O7	H11	0.962689
O9	H12	1.027220
O9	H10	1.030249
O13	H14	0.985499
O15	H28	0.962849
O15	H16	0.962493
O17	H18	0.963768
O19	H21	0.975696
O19	H20	0.979454
O22	H24	0.963068
O22	H23	0.963083
O25	H26	0.963649
O25	H27	0.991178

Solvation input


CPCM Dielectric	-0.14743110Eh
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	-687.04313818	Eh
Nuclear Repulsion	610.44281002	Eh
Electronic Energy	-1297.48594820	Eh
One Electron Energy	-2149.51041762	Eh
Two Electron Energy	852.02446942	Eh
Potential Energy	-1369.67072069	Eh
Kinetic Energy	682.62758251	Eh
Virial Ratio	2.00646847

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.34143	0.22366	0.56510
y	-3.18689	0.12439	-3.06250
z	-2.49012	-0.56302	-3.05315
μ [Debye]			11.08525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04313818	Eh
Dispersion correction	-0.01051709	Eh
Final Single Point Energy	-686.97596049	Eh
CPCM Dielectric	-0.1474311	Eh
Nuclear Repulsion	610.44281002	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF193_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497398
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