/9H2O/9Agua-solo/basicity/water CONF85

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF85_orca
O	-2.099931	1.875507	-3.377704
H	-2.121889	1.389463	-4.209562
H	-3.020903	1.898912	-3.091202
H	1.195774	1.284693	0.390226
H	-1.408917	-1.013230	-0.740899
H	2.307619	-2.395745	1.571353
O	-0.639503	-1.431425	2.176425
H	-1.041653	-1.616569	1.286767
O	0.296752	1.766914	0.337967
H	-0.220578	1.571147	1.211483
H	-1.073634	-2.028138	2.795529
H	-0.202365	1.296453	-0.441757
O	-1.674946	-1.817492	-0.247438
H	-2.633406	-1.751643	-0.169330
O	2.447325	0.395089	0.284207
H	2.365525	-0.351194	0.946658
O	2.082813	-1.561796	2.006924
H	1.103691	-1.580054	2.096332
O	-0.974415	1.213589	2.451847
H	-0.913538	0.227038	2.449410
H	-0.449093	1.496252	3.209250
O	1.646032	-0.545061	-2.257068
H	1.550049	-1.501474	-2.166940
H	2.069748	-0.262042	-1.423874
O	-0.744974	0.454763	-1.533501
H	-1.235005	0.953957	-2.233539
H	0.080796	0.089992	-1.940405
H	3.271231	0.854788	0.483519

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	0.963695
O1	H3	0.964790
H4	O9	1.021523
H5	O13	0.980363
H6	O17	0.967332
O7	H8	0.993727
O7	H11	0.963237
O9	H10	1.033917
O9	H12	1.038470
O13	H14	0.963889
O15	H28	0.964297
O15	H16	1.001235
O17	H18	0.983365
O19	H21	0.964117
O19	H20	0.988430
O22	H24	0.976651
O22	H23	0.965433
O25	H26	0.989635
O25	H27	0.990215

Solvation input


CPCM Dielectric	-0.14090988Eh
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	-687.04417290	Eh
Nuclear Repulsion	608.53120882	Eh
Electronic Energy	-1295.57538173	Eh
One Electron Energy	-2145.38078031	Eh
Two Electron Energy	849.80539858	Eh
Potential Energy	-1369.62636610	Eh
Kinetic Energy	682.58219319	Eh
Virial Ratio	2.00653691

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90377	-0.04153	-0.94530
y	-1.80041	0.65516	-1.14525
z	0.29556	0.08086	0.37643
μ [Debye]			3.89392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0441729	Eh
Dispersion correction	-0.01033754	Eh
Final Single Point Energy	-686.97611036	Eh
CPCM Dielectric	-0.14090988	Eh
Nuclear Repulsion	608.53120882	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF85_orca
O	-2.097623	1.873882	-3.377064
H	-2.120760	1.379788	-4.203281
H	-3.016586	1.896445	-3.089085
H	1.196402	1.286437	0.385181
H	-1.414959	-1.011862	-0.741999
H	2.303669	-2.387812	1.564076
O	-0.639115	-1.431003	2.173885
H	-1.038814	-1.618413	1.284055
O	0.295610	1.765867	0.336606
H	-0.215105	1.570135	1.214238
H	-1.073818	-2.026943	2.793089
H	-0.206370	1.290828	-0.437815
O	-1.677592	-1.815617	-0.248379
H	-2.633976	-1.747540	-0.162703
O	2.445855	0.392462	0.288396
H	2.363062	-0.349166	0.953093
O	2.081894	-1.562263	2.007955
H	1.103474	-1.579217	2.095024
O	-0.972664	1.213012	2.450193
H	-0.913452	0.226479	2.446796
H	-0.446283	1.494329	3.207131
O	1.648174	-0.541745	-2.257886
H	1.550317	-1.495608	-2.168564
H	2.069581	-0.261500	-1.424070
O	-0.746304	0.453082	-1.535284
H	-1.231932	0.957113	-2.233871
H	0.080235	0.089757	-1.941193
H	3.269705	0.851783	0.486158

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	0.962964
O1	H3	0.963293
H4	O9	1.021586
H5	O13	0.979111
H6	O17	0.963195
O7	H8	0.993317
O7	H11	0.963081
O9	H10	1.034108
O9	H12	1.037966
O13	H14	0.962624
O15	H28	0.963750
O15	H16	0.999344
O17	H18	0.982433
O19	H21	0.963935
O19	H20	0.988314
O22	H24	0.975382
O22	H23	0.963021
O25	H26	0.988891
O25	H27	0.989916

Solvation input


CPCM Dielectric	-0.14115857Eh
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	-687.04432712	Eh
Nuclear Repulsion	608.81680417	Eh
Electronic Energy	-1295.86113129	Eh
One Electron Energy	-2145.91282732	Eh
Two Electron Energy	850.05169603	Eh
Potential Energy	-1369.67228153	Eh
Kinetic Energy	682.62795441	Eh
Virial Ratio	2.00646966

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90139	-0.04443	-0.94582
y	-1.79419	0.65465	-1.13954
z	0.30390	0.08292	0.38681
μ [Debye]			3.89049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04432712	Eh
Dispersion correction	-0.01034783	Eh
Final Single Point Energy	-686.97628153	Eh
CPCM Dielectric	-0.14115857	Eh
Nuclear Repulsion	608.81680417	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF85_orca
O	-2.092806	1.869315	-3.373869
H	-2.116085	1.368401	-4.195500
H	-3.010936	1.892766	-3.086353
H	1.191852	1.278031	0.396245
H	-1.420082	-1.013158	-0.743541
H	2.300428	-2.381239	1.560682
O	-0.638749	-1.432003	2.170471
H	-1.042991	-1.616291	1.282580
O	0.296675	1.766226	0.336544
H	-0.227393	1.572264	1.207464
H	-1.073655	-2.026591	2.790619
H	-0.198245	1.297307	-0.445105
O	-1.683610	-1.814401	-0.248145
H	-2.638389	-1.740961	-0.157689
O	2.445536	0.392532	0.292093
H	2.363662	-0.354032	0.949134
O	2.080136	-1.560555	2.008699
H	1.102346	-1.577150	2.094664
O	-0.967923	1.210523	2.449688
H	-0.907668	0.224081	2.445244
H	-0.436490	1.492388	3.202810
O	1.650127	-0.535851	-2.261327
H	1.553015	-1.488204	-2.171180
H	2.071175	-0.255978	-1.428426
O	-0.747622	0.450739	-1.533122
H	-1.235819	0.953649	-2.230148
H	0.077944	0.089669	-1.941807
H	3.268205	0.851229	0.494003

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	0.962566
O1	H3	0.962381
H4	O9	1.021391
H5	O13	0.978189
H6	O17	0.960609
O7	H8	0.992836
O7	H11	0.962944
O9	H10	1.034780
O9	H12	1.037211
O13	H14	0.961862
O15	H28	0.963304
O15	H16	0.997880
O17	H18	0.981702
O19	H21	0.963878
O19	H20	0.988291
O22	H24	0.974338
O22	H23	0.961527
O25	H26	0.988484
O25	H27	0.989421

Solvation input


CPCM Dielectric	-0.14129242Eh
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	-687.04432256	Eh
Nuclear Repulsion	609.11140587	Eh
Electronic Energy	-1296.15572843	Eh
One Electron Energy	-2146.46103271	Eh
Two Electron Energy	850.30530428	Eh
Potential Energy	-1369.68902700	Eh
Kinetic Energy	682.64470444	Eh
Virial Ratio	2.00644496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91045	-0.04895	-0.95941
y	-1.79123	0.65329	-1.13794
z	0.29721	0.08256	0.37977
μ [Debye]			3.90445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04432256	Eh
Dispersion correction	-0.01035722	Eh
Final Single Point Energy	-686.97627746	Eh
CPCM Dielectric	-0.14129242	Eh
Nuclear Repulsion	609.11140587	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF85_orca
O	-2.091819	1.868299	-3.373762
H	-2.115309	1.363653	-4.193352
H	-3.009958	1.891858	-3.085158
H	1.193530	1.281785	0.391609
H	-1.421389	-1.013519	-0.743788
H	2.299460	-2.381446	1.557441
O	-0.639243	-1.431951	2.169730
H	-1.043162	-1.616429	1.281625
O	0.296072	1.766348	0.336045
H	-0.222247	1.570749	1.210284
H	-1.074340	-2.026420	2.789899
H	-0.201175	1.294536	-0.442093
O	-1.686557	-1.814342	-0.248058
H	-2.641224	-1.738141	-0.155610
O	2.445503	0.393173	0.293329
H	2.361942	-0.351424	0.952824
O	2.079574	-1.561657	2.009242
H	1.101612	-1.577641	2.095309
O	-0.967075	1.210434	2.449006
H	-0.907552	0.223839	2.444065
H	-0.435697	1.491533	3.202486
O	1.651624	-0.534233	-2.262898
H	1.554381	-1.487122	-2.173112
H	2.072045	-0.254549	-1.429477
O	-0.747648	0.449570	-1.533618
H	-1.235462	0.953763	-2.230337
H	0.078539	0.090145	-1.942271
H	3.268227	0.851904	0.495371

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	0.962781
O1	H3	0.962718
H4	O9	1.021430
H5	O13	0.978458
H6	O17	0.961524
O7	H8	0.992932
O7	H11	0.962971
O9	H10	1.034991
O9	H12	1.036996
O13	H14	0.962155
O15	H28	0.963395
O15	H16	0.998169
O17	H18	0.981872
O19	H21	0.963904
O19	H20	0.988401
O22	H24	0.974458
O22	H23	0.962037
O25	H26	0.988732
O25	H27	0.989327

Solvation input


CPCM Dielectric	-0.14146921Eh
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	-687.04427295	Eh
Nuclear Repulsion	609.06666121	Eh
Electronic Energy	-1296.11093415	Eh
One Electron Energy	-2146.37217468	Eh
Two Electron Energy	850.26124052	Eh
Potential Energy	-1369.68398704	Eh
Kinetic Energy	682.63971410	Eh
Virial Ratio	2.00645225

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90701	-0.04977	-0.95678
y	-1.78895	0.65331	-1.13564
z	0.30241	0.08339	0.38579
μ [Debye]			3.89977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04427295	Eh
Dispersion correction	-0.01035685	Eh
Final Single Point Energy	-686.97622506	Eh
CPCM Dielectric	-0.14146921	Eh
Nuclear Repulsion	609.06666121	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF85_orca
O	-2.091484	1.865488	-3.373042
H	-2.114455	1.358533	-4.191385
H	-3.009831	1.888630	-3.083707
H	1.194175	1.282937	0.391214
H	-1.426512	-1.009993	-0.741970
H	2.299295	-2.383409	1.555877
O	-0.640425	-1.431504	2.168862
H	-1.043215	-1.617261	1.280218
O	0.296138	1.766759	0.336163
H	-0.220564	1.570972	1.211878
H	-1.075544	-2.025832	2.789233
H	-0.202176	1.293292	-0.440050
O	-1.690826	-1.812631	-0.247865
H	-2.645636	-1.737140	-0.153184
O	2.445759	0.394509	0.295053
H	2.361849	-0.350250	0.955204
O	2.078760	-1.563345	2.009034
H	1.100283	-1.578738	2.093359
O	-0.965880	1.210555	2.448706
H	-0.907004	0.223723	2.442985
H	-0.432141	1.490831	3.200899
O	1.654205	-0.531416	-2.265531
H	1.557545	-1.485107	-2.176684
H	2.074257	-0.252033	-1.431562
O	-0.747176	0.448723	-1.533965
H	-1.232984	0.954425	-2.231607
H	0.078551	0.087629	-1.941919
H	3.267704	0.854371	0.498534

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	0.962921
O1	H3	0.963126
H4	O9	1.021560
H5	O13	0.978892
H6	O17	0.962545
O7	H8	0.993194
O7	H11	0.963024
O9	H10	1.035466
O9	H12	1.036819
O13	H14	0.962458
O15	H28	0.963572
O15	H16	0.998752
O17	H18	0.982224
O19	H21	0.963964
O19	H20	0.988603
O22	H24	0.974681
O22	H23	0.962686
O25	H26	0.989165
O25	H27	0.989263

Solvation input


CPCM Dielectric	-0.14152839Eh
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	-687.04437196	Eh
Nuclear Repulsion	608.99467707	Eh
Electronic Energy	-1296.03904903	Eh
One Electron Energy	-2146.23413778	Eh
Two Electron Energy	850.19508875	Eh
Potential Energy	-1369.67390930	Eh
Kinetic Energy	682.62953735	Eh
Virial Ratio	2.00646739

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90350	-0.05170	-0.95520
y	-1.79280	0.65344	-1.13937
z	0.30654	0.08400	0.39054
μ [Debye]			3.90734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04437196	Eh
Dispersion correction	-0.0103549	Eh
Final Single Point Energy	-686.97632303	Eh
CPCM Dielectric	-0.14152839	Eh
Nuclear Repulsion	608.99467707	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF85_orca
O	-2.086243	1.851389	-3.370324
H	-2.109752	1.324255	-4.176818
H	-3.004092	1.876551	-3.076449
H	1.197556	1.290219	0.386903
H	-1.443245	-1.006636	-0.743199
H	2.293712	-2.385855	1.539927
O	-0.644412	-1.430813	2.162704
H	-1.050487	-1.616497	1.274744
O	0.295575	1.768462	0.335385
H	-0.213470	1.569689	1.217635
H	-1.080069	-2.022614	2.785334
H	-0.205482	1.287933	-0.433142
O	-1.714042	-1.806646	-0.245904
H	-2.667447	-1.718726	-0.139035
O	2.446514	0.400477	0.304806
H	2.358761	-0.343313	0.967573
O	2.074640	-1.570753	2.007681
H	1.094981	-1.583249	2.089127
O	-0.956912	1.209145	2.447336
H	-0.902859	0.221231	2.437861
H	-0.415036	1.484606	3.195769
O	1.666823	-0.516945	-2.277213
H	1.572798	-1.472768	-2.193542
H	2.084311	-0.240711	-1.440732
O	-0.746370	0.441106	-1.533607
H	-1.230750	0.951870	-2.230842
H	0.082079	0.088122	-1.942014
H	3.265671	0.863223	0.514854

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	0.963771
O1	H3	0.964076
H4	O9	1.022223
H5	O13	0.980127
H6	O17	0.964975
O7	H8	0.993906
O7	H11	0.963169
O9	H10	1.037787
O9	H12	1.035664
O13	H14	0.963396
O15	H28	0.963988
O15	H16	1.000092
O17	H18	0.983118
O19	H21	0.964189
O19	H20	0.989437
O22	H24	0.974834
O22	H23	0.964074
O25	H26	0.990778
O25	H27	0.988798

Solvation input


CPCM Dielectric	-0.14203733Eh
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	-687.04437583	Eh
Nuclear Repulsion	608.84113279	Eh
Electronic Energy	-1295.88550863	Eh
One Electron Energy	-2145.93285902	Eh
Two Electron Energy	850.04735039	Eh
Potential Energy	-1369.65668638	Eh
Kinetic Energy	682.61231055	Eh
Virial Ratio	2.00649280

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89443	-0.05986	-0.95429
y	-1.78836	0.65454	-1.13382
z	0.32346	0.08633	0.40978
μ [Debye]			3.90821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04437583	Eh
Dispersion correction	-0.01035189	Eh
Final Single Point Energy	-686.97633138	Eh
CPCM Dielectric	-0.14203733	Eh
Nuclear Repulsion	608.84113279	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF85_orca
O	-2.086776	1.852502	-3.371113
H	-2.111129	1.327841	-4.178665
H	-3.004244	1.878140	-3.077655
H	1.196995	1.288655	0.388157
H	-1.440135	-1.007854	-0.743335
H	2.293967	-2.384050	1.542342
O	-0.644071	-1.431077	2.163067
H	-1.051183	-1.615846	1.275658
O	0.295811	1.768033	0.335630
H	-0.215440	1.569653	1.216191
H	-1.079593	-2.022924	2.785649
H	-0.203858	1.289281	-0.434952
O	-1.711426	-1.807218	-0.246241
H	-2.664509	-1.718965	-0.141200
O	2.446755	0.399902	0.303305
H	2.359247	-0.345245	0.963549
O	2.074650	-1.568832	2.007036
H	1.095489	-1.582511	2.089280
O	-0.957128	1.209118	2.448161
H	-0.903066	0.221389	2.438901
H	-0.417065	1.484567	3.197767
O	1.665168	-0.518179	-2.275080
H	1.572256	-1.473398	-2.191770
H	2.083209	-0.242204	-1.439158
O	-0.746640	0.441619	-1.532875
H	-1.232057	0.950912	-2.229786
H	0.081312	0.087868	-1.941653
H	3.266202	0.861570	0.513603

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	0.963329
O1	H3	0.963599
H4	O9	1.022103
H5	O13	0.979635
H6	O17	0.963650
O7	H8	0.993667
O7	H11	0.963105
O9	H10	1.037362
O9	H12	1.035697
O13	H14	0.962907
O15	H28	0.963772
O15	H16	0.999412
O17	H18	0.982704
O19	H21	0.964080
O19	H20	0.989251
O22	H24	0.974518
O22	H23	0.963336
O25	H26	0.990300
O25	H27	0.988809

Solvation input


CPCM Dielectric	-0.14190190Eh
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	-687.04439000	Eh
Nuclear Repulsion	608.93227771	Eh
Electronic Energy	-1295.97666771	Eh
One Electron Energy	-2146.10518215	Eh
Two Electron Energy	850.12851445	Eh
Potential Energy	-1369.66542573	Eh
Kinetic Energy	682.62103573	Eh
Virial Ratio	2.00647996

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89642	-0.05816	-0.95458
y	-1.78951	0.65469	-1.13482
z	0.32082	0.08595	0.40677
μ [Debye]			3.90851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04439	Eh
Dispersion correction	-0.01035387	Eh
Final Single Point Energy	-686.97635076	Eh
CPCM Dielectric	-0.1419019	Eh
Nuclear Repulsion	608.93227771	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF85_orca
O	-2.086776	1.852502	-3.371113
H	-2.111129	1.327841	-4.178665
H	-3.004244	1.878140	-3.077655
H	1.196995	1.288655	0.388157
H	-1.440135	-1.007854	-0.743335
H	2.293967	-2.384050	1.542342
O	-0.644071	-1.431077	2.163067
H	-1.051183	-1.615846	1.275658
O	0.295811	1.768033	0.335630
H	-0.215440	1.569653	1.216191
H	-1.079593	-2.022924	2.785649
H	-0.203858	1.289281	-0.434952
O	-1.711426	-1.807218	-0.246241
H	-2.664509	-1.718965	-0.141200
O	2.446755	0.399902	0.303305
H	2.359247	-0.345245	0.963549
O	2.074650	-1.568832	2.007036
H	1.095489	-1.582511	2.089280
O	-0.957128	1.209118	2.448161
H	-0.903066	0.221389	2.438901
H	-0.417065	1.484567	3.197767
O	1.665168	-0.518179	-2.275080
H	1.572256	-1.473398	-2.191770
H	2.083209	-0.242204	-1.439158
O	-0.746640	0.441619	-1.532875
H	-1.232057	0.950912	-2.229786
H	0.081312	0.087868	-1.941653
H	3.266202	0.861570	0.513603

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	0.963329
O1	H3	0.963599
H4	O9	1.022103
H5	O13	0.979635
H6	O17	0.963650
O7	H8	0.993667
O7	H11	0.963105
O9	H10	1.037362
O9	H12	1.035697
O13	H14	0.962907
O15	H28	0.963772
O15	H16	0.999412
O17	H18	0.982704
O19	H21	0.964080
O19	H20	0.989251
O22	H24	0.974518
O22	H23	0.963336
O25	H26	0.990300
O25	H27	0.988809

Solvation input


CPCM Dielectric	-0.14190269Eh
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	-687.04436821	Eh
Nuclear Repulsion	608.93227771	Eh
Electronic Energy	-1295.97664592	Eh
One Electron Energy	-2146.10393900	Eh
Two Electron Energy	850.12729308	Eh
Potential Energy	-1369.66392243	Eh
Kinetic Energy	682.61955422	Eh
Virial Ratio	2.00648211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89642	-0.05813	-0.95456
y	-1.78951	0.65454	-1.13497
z	0.32082	0.08590	0.40671
μ [Debye]			3.90871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04436821	Eh
Dispersion correction	-0.01035387	Eh
Final Single Point Energy	-686.97632897	Eh
CPCM Dielectric	-0.14190269	Eh
Nuclear Repulsion	608.93227771	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF85_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497509
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 )

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