/6H2O/6Agua-solo/acidity/water CONF42

Title:	/6H2O/6Agua-solo/acidity/water CONF42_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498906
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF42_orca
O	0.249959	-0.347375	-0.902300
H	-2.176233	0.780026	1.152659
H	0.049176	-0.308736	-1.842428
H	0.264732	1.283461	-0.359456
H	-1.109458	-0.574184	-0.194414
H	1.918081	-0.112246	-0.825454
O	0.913106	-2.870818	-0.406139
H	0.638357	-1.937738	-0.608967
O	-2.233908	1.657834	1.598946
H	-2.668516	2.218852	0.947169
H	1.829693	-2.779188	-0.133848
H	2.922778	0.875132	-0.222659
O	-1.982848	-0.707114	0.308480
H	-1.776290	-1.362242	0.980490
O	0.251667	2.190861	0.030142
H	-0.470358	2.144188	0.670430
O	2.888568	0.062654	-0.734446

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	0.962106
H2	O9	0.986431
H4	O15	0.987589
H5	O13	1.016554
H6	O17	0.990312
O7	H11	0.960557
O7	H8	0.993612
O9	H10	0.963555
H12	O17	0.960842
O13	H14	0.960966
O15	H16	0.966161

Solvation input


CPCM Dielectric	-0.12941336Eh
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	-457.21949798	Eh
Nuclear Repulsion	274.69035451	Eh
Electronic Energy	-731.90985249	Eh
One Electron Energy	-1188.53106751	Eh
Two Electron Energy	456.62121503	Eh
Potential Energy	-911.70339951	Eh
Kinetic Energy	454.48390153	Eh
Virial Ratio	2.00601913

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61897	-0.40566	-1.02464
y	0.21250	0.07627	0.28877
z	-0.20450	0.38770	0.18320
μ [Debye]			2.74565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21949798	Eh
Dispersion correction	-0.00533065	Eh
Final Single Point Energy	-457.18193008	Eh
CPCM Dielectric	-0.12941336	Eh
Nuclear Repulsion	274.69035451	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF42_orca
O	0.253113	-0.346557	-0.897208
H	-2.171320	0.782097	1.147949
H	0.051912	-0.305167	-1.837303
H	0.269653	1.280721	-0.357347
H	-1.108237	-0.567671	-0.189898
H	1.917243	-0.116151	-0.819023
O	0.907370	-2.867975	-0.402615
H	0.646583	-1.935170	-0.624353
O	-2.223537	1.660423	1.593562
H	-2.689793	2.213661	0.958836
H	1.824831	-2.785490	-0.130988
H	2.925460	0.865486	-0.212108
O	-1.982536	-0.707920	0.309064
H	-1.773089	-1.362172	0.981891
O	0.247649	2.191801	0.022514
H	-0.474768	2.145002	0.662579
O	2.887972	0.068448	-0.747324

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	0.962275
H2	O9	0.986283
H4	O15	0.987343
H5	O13	1.016382
H6	O17	0.990723
O7	H11	0.960375
O7	H8	0.993631
O9	H10	0.962468
H12	O17	0.960797
O13	H14	0.961566
O15	H16	0.966312

Solvation input


CPCM Dielectric	-0.12971517Eh
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	-457.21971878	Eh
Nuclear Repulsion	274.88956157	Eh
Electronic Energy	-732.10928035	Eh
One Electron Energy	-1188.94589890	Eh
Two Electron Energy	456.83661854	Eh
Potential Energy	-911.70912906	Eh
Kinetic Energy	454.48941028	Eh
Virial Ratio	2.00600742

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62728	-0.41366	-1.04094
y	0.18351	0.07556	0.25906
z	-0.16475	0.38776	0.22301
μ [Debye]			2.78487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21971878	Eh
Dispersion correction	-0.00533453	Eh
Final Single Point Energy	-457.18203089	Eh
CPCM Dielectric	-0.12971517	Eh
Nuclear Repulsion	274.88956157	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF42_orca
O	0.260482	-0.345879	-0.891641
H	-2.162595	0.784970	1.144221
H	0.056812	-0.302767	-1.831294
H	0.268504	1.278318	-0.358994
H	-1.102409	-0.565214	-0.183203
H	1.915918	-0.106723	-0.827083
O	0.908406	-2.868791	-0.424068
H	0.641741	-1.931353	-0.615970
O	-2.212272	1.664021	1.588328
H	-2.716340	2.206713	0.973259
H	1.817681	-2.788843	-0.125191
H	2.934527	0.854637	-0.204389
O	-1.979227	-0.706920	0.310311
H	-1.771360	-1.361349	0.984363
O	0.245928	2.190658	0.017193
H	-0.486007	2.149566	0.647541
O	2.888728	0.062329	-0.745128

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	0.962439
H2	O9	0.986118
H4	O15	0.987112
H5	O13	1.016094
H6	O17	0.990785
O7	H11	0.960469
O7	H8	0.993341
O9	H10	0.962761
H12	O17	0.960338
O13	H14	0.962202
O15	H16	0.966828

Solvation input


CPCM Dielectric	-0.13020217Eh
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	-457.21994133	Eh
Nuclear Repulsion	275.11818645	Eh
Electronic Energy	-732.33812777	Eh
One Electron Energy	-1189.42155013	Eh
Two Electron Energy	457.08342236	Eh
Potential Energy	-911.71475383	Eh
Kinetic Energy	454.49481251	Eh
Virial Ratio	2.00599595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67967	-0.42762	-1.10729
y	0.19018	0.07396	0.26414
z	-0.10998	0.38846	0.27848
μ [Debye]			2.97880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21994133	Eh
Dispersion correction	-0.00533899	Eh
Final Single Point Energy	-457.18209763	Eh
CPCM Dielectric	-0.13020217	Eh
Nuclear Repulsion	275.11818645	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF42_orca
O	0.264497	-0.343317	-0.890357
H	-2.159652	0.785587	1.146838
H	0.059204	-0.298264	-1.829495
H	0.267644	1.280810	-0.360485
H	-1.097790	-0.571332	-0.181111
H	1.918369	-0.110721	-0.824406
O	0.903812	-2.867774	-0.422110
H	0.643066	-1.929359	-0.620082
O	-2.213839	1.665585	1.588726
H	-2.721256	2.204512	0.974881
H	1.815488	-2.793493	-0.130382
H	2.938649	0.849875	-0.201528
O	-1.975451	-0.704971	0.312388
H	-1.772270	-1.360262	0.986685
O	0.241762	2.193474	0.015780
H	-0.495487	2.151762	0.640491
O	2.891770	0.061259	-0.747561

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	0.962370
H2	O9	0.986204
H4	O15	0.987523
H5	O13	1.015721
H6	O17	0.991459
O7	H11	0.960092
O7	H8	0.993883
O9	H10	0.961624
H12	O17	0.960346
O13	H14	0.961959
O15	H16	0.967233

Solvation input


CPCM Dielectric	-0.13030326Eh
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	-457.21997964	Eh
Nuclear Repulsion	275.11461967	Eh
Electronic Energy	-732.33459931	Eh
One Electron Energy	-1189.41556506	Eh
Two Electron Energy	457.08096576	Eh
Potential Energy	-911.71574960	Eh
Kinetic Energy	454.49576996	Eh
Virial Ratio	2.00599392

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68088	-0.43173	-1.11261
y	0.16914	0.07200	0.24115
z	-0.11442	0.38796	0.27354
μ [Debye]			2.97604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21997964	Eh
Dispersion correction	-0.00533776	Eh
Final Single Point Energy	-457.1821239	Eh
CPCM Dielectric	-0.13030326	Eh
Nuclear Repulsion	275.11461967	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF42_orca
O	0.276661	-0.338232	-0.883539
H	-2.156791	0.787364	1.146943
H	0.068169	-0.287839	-1.821604
H	0.269385	1.286468	-0.362048
H	-1.090596	-0.569152	-0.174971
H	1.924705	-0.118603	-0.818730
O	0.895514	-2.869110	-0.437322
H	0.643294	-1.925512	-0.629270
O	-2.205904	1.670415	1.584026
H	-2.752244	2.196764	0.991576
H	1.803605	-2.805414	-0.132038
H	2.955052	0.831990	-0.191520
O	-1.966026	-0.704591	0.320186
H	-1.759047	-1.357167	0.995138
O	0.221183	2.205931	0.000004
H	-0.519283	2.157620	0.621321
O	2.900838	0.052445	-0.749822

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	0.962276
H2	O9	0.986526
H4	O15	0.989352
H5	O13	1.014841
H6	O17	0.993399
O7	H11	0.960148
O7	H8	0.995408
O9	H10	0.962563
H12	O17	0.960380
O13	H14	0.961382
O15	H16	0.967811

Solvation input


CPCM Dielectric	-0.13081320Eh
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	-457.22015276	Eh
Nuclear Repulsion	275.10227912	Eh
Electronic Energy	-732.32243187	Eh
One Electron Energy	-1189.40893537	Eh
Two Electron Energy	457.08650350	Eh
Potential Energy	-911.71068282	Eh
Kinetic Energy	454.49053006	Eh
Virial Ratio	2.00600590

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70400	-0.44879	-1.15280
y	0.13915	0.06771	0.20686
z	-0.05883	0.39290	0.33407
μ [Debye]			3.09571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22015276	Eh
Dispersion correction	-0.00533483	Eh
Final Single Point Energy	-457.18216907	Eh
CPCM Dielectric	-0.1308132	Eh
Nuclear Repulsion	275.10227912	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF42_orca
O	0.280276	-0.337894	-0.882249
H	-2.158177	0.787287	1.148438
H	0.071355	-0.286500	-1.820182
H	0.261002	1.289735	-0.365551
H	-1.089315	-0.562995	-0.172219
H	1.927127	-0.116568	-0.820240
O	0.891920	-2.870432	-0.439320
H	0.644273	-1.926174	-0.633866
O	-2.209373	1.670926	1.584210
H	-2.756884	2.194516	0.992948
H	1.800764	-2.810013	-0.136050
H	2.962361	0.826958	-0.189975
O	-1.962746	-0.705476	0.323990
H	-1.750809	-1.356721	0.998732
O	0.219202	2.207351	-0.000381
H	-0.526738	2.163505	0.615110
O	2.904277	0.045870	-0.745055

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	0.962293
H2	O9	0.986578
H4	O15	0.988492
H5	O13	1.014596
H6	O17	0.993409
O7	H11	0.960011
O7	H8	0.995390
O9	H10	0.960992
H12	O17	0.959993
O13	H14	0.961413
O15	H16	0.968080

Solvation input


CPCM Dielectric	-0.13088667Eh
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	-457.22013931	Eh
Nuclear Repulsion	275.04881249	Eh
Electronic Energy	-732.26895180	Eh
One Electron Energy	-1189.30038126	Eh
Two Electron Energy	457.03142945	Eh
Potential Energy	-911.71460536	Eh
Kinetic Energy	454.49446605	Eh
Virial Ratio	2.00599715

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70707	-0.45151	-1.15858
y	0.15465	0.06873	0.22338
z	-0.07706	0.39402	0.31696
μ [Debye]			3.10544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22013931	Eh
Dispersion correction	-0.00533209	Eh
Final Single Point Energy	-457.18219181	Eh
CPCM Dielectric	-0.13088667	Eh
Nuclear Repulsion	275.04881249	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF42_orca
O	0.283694	-0.336811	-0.882184
H	-2.157378	0.788471	1.150790
H	0.074777	-0.285342	-1.820193
H	0.259158	1.293502	-0.367015
H	-1.084935	-0.563134	-0.167829
H	1.930727	-0.118534	-0.817321
O	0.890263	-2.872550	-0.447295
H	0.640967	-1.926869	-0.630262
O	-2.212742	1.672973	1.584101
H	-2.764141	2.191383	0.993189
H	1.798111	-2.812677	-0.140846
H	2.967780	0.820758	-0.184609
O	-1.958814	-0.704216	0.327212
H	-1.749022	-1.356059	1.002465
O	0.213022	2.211655	-0.005674
H	-0.530721	2.165748	0.611792
O	2.907767	0.045080	-0.747954

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	0.962370
H2	O9	0.986492
H4	O15	0.987776
H5	O13	1.014216
H6	O17	0.993070
O7	H11	0.960044
O7	H8	0.994956
O9	H10	0.960191
H12	O17	0.960539
O13	H14	0.961706
O15	H16	0.967742

Solvation input


CPCM Dielectric	-0.13092029Eh
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	-457.22009689	Eh
Nuclear Repulsion	274.93661544	Eh
Electronic Energy	-732.15671233	Eh
One Electron Energy	-1189.07001963	Eh
Two Electron Energy	456.91330730	Eh
Potential Energy	-911.71646490	Eh
Kinetic Energy	454.49636801	Eh
Virial Ratio	2.00599285

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70621	-0.45295	-1.15915
y	0.14088	0.06884	0.20972
z	-0.04611	0.39536	0.34925
μ [Debye]			3.12300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22009689	Eh
Dispersion correction	-0.00532832	Eh
Final Single Point Energy	-457.1821918	Eh
CPCM Dielectric	-0.13092029	Eh
Nuclear Repulsion	274.93661544	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF42_orca
O	0.290298	-0.333881	-0.881012
H	-2.155058	0.791310	1.152783
H	0.079938	-0.280207	-1.818689
H	0.260255	1.300291	-0.367673
H	-1.076173	-0.566789	-0.159715
H	1.936370	-0.116465	-0.817605
O	0.882417	-2.874568	-0.453973
H	0.640736	-1.927193	-0.635353
O	-2.211419	1.677914	1.581292
H	-2.789760	2.183704	1.000858
H	1.791988	-2.822107	-0.151646
H	2.980903	0.810082	-0.178799
O	-1.950614	-0.702702	0.334194
H	-1.744440	-1.354324	1.011296
O	0.202659	2.220487	-0.014731
H	-0.544088	2.172759	0.598816
O	2.914497	0.035068	-0.741645

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	0.962481
H2	O9	0.986338
H4	O15	0.987242
H5	O13	1.013442
H6	O17	0.992706
O7	H11	0.959934
O7	H8	0.994398
O9	H10	0.962915
H12	O17	0.960131
O13	H14	0.962074
O15	H16	0.967651

Solvation input


CPCM Dielectric	-0.13114814Eh
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	-457.22011046	Eh
Nuclear Repulsion	274.82296111	Eh
Electronic Energy	-732.04307157	Eh
One Electron Energy	-1188.86249041	Eh
Two Electron Energy	456.81941884	Eh
Potential Energy	-911.71544212	Eh
Kinetic Energy	454.49533166	Eh
Virial Ratio	2.00599517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71727	-0.45851	-1.17578
y	0.12615	0.06826	0.19441
z	-0.03637	0.40067	0.36430
μ [Debye]			3.16755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22011046	Eh
Dispersion correction	-0.00532078	Eh
Final Single Point Energy	-457.1822102	Eh
CPCM Dielectric	-0.13114814	Eh
Nuclear Repulsion	274.82296111	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF42_orca
O	0.295644	-0.331327	-0.878111
H	-2.155773	0.792694	1.154821
H	0.084123	-0.275986	-1.815390
H	0.260558	1.306961	-0.368750
H	-1.072496	-0.562434	-0.155254
H	1.941623	-0.119730	-0.813721
O	0.876868	-2.877523	-0.464104
H	0.640216	-1.927727	-0.639913
O	-2.216177	1.680402	1.580514
H	-2.804940	2.178332	1.004886
H	1.786076	-2.831243	-0.158770
H	2.992129	0.799791	-0.173298
O	-1.943943	-0.703676	0.341723
H	-1.731772	-1.352560	1.019388
O	0.194452	2.228536	-0.020805
H	-0.558857	2.180772	0.585398
O	2.920776	0.028100	-0.740179

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	0.962443
H2	O9	0.986351
H4	O15	0.987287
H5	O13	1.013092
H6	O17	0.992977
O7	H11	0.960224
O7	H8	0.994498
O9	H10	0.962249
H12	O17	0.960183
O13	H14	0.961924
O15	H16	0.968110

Solvation input


CPCM Dielectric	-0.13130189Eh
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	-457.22007636	Eh
Nuclear Repulsion	274.63842231	Eh
Electronic Energy	-731.85849867	Eh
One Electron Energy	-1188.49084484	Eh
Two Electron Energy	456.63234617	Eh
Potential Energy	-911.71243451	Eh
Kinetic Energy	454.49235815	Eh
Virial Ratio	2.00600168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71675	-0.46153	-1.17828
y	0.12093	0.06773	0.18866
z	-0.02423	0.40335	0.37912
μ [Debye]			3.18251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22007636	Eh
Dispersion correction	-0.00531403	Eh
Final Single Point Energy	-457.18222222	Eh
CPCM Dielectric	-0.13130189	Eh
Nuclear Repulsion	274.63842231	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF42_orca
O	0.295644	-0.331327	-0.878111
H	-2.155773	0.792694	1.154821
H	0.084123	-0.275986	-1.815390
H	0.260558	1.306961	-0.368750
H	-1.072496	-0.562434	-0.155254
H	1.941623	-0.119730	-0.813721
O	0.876868	-2.877523	-0.464104
H	0.640216	-1.927727	-0.639913
O	-2.216177	1.680402	1.580514
H	-2.804940	2.178332	1.004886
H	1.786076	-2.831243	-0.158770
H	2.992129	0.799791	-0.173298
O	-1.943943	-0.703676	0.341723
H	-1.731772	-1.352560	1.019388
O	0.194452	2.228536	-0.020805
H	-0.558857	2.180772	0.585398
O	2.920776	0.028100	-0.740179

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	0.962443
H2	O9	0.986351
H4	O15	0.987287
H5	O13	1.013092
H6	O17	0.992977
O7	H11	0.960224
O7	H8	0.994498
O9	H10	0.962249
H12	O17	0.960183
O13	H14	0.961924
O15	H16	0.968110

Solvation input


CPCM Dielectric	-0.13130232Eh
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	-457.22008663	Eh
Nuclear Repulsion	274.63842231	Eh
Electronic Energy	-731.85850894	Eh
One Electron Energy	-1188.49146839	Eh
Two Electron Energy	456.63295945	Eh
Potential Energy	-911.71305457	Eh
Kinetic Energy	454.49296793	Eh
Virial Ratio	2.00600035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71675	-0.46151	-1.17827
y	0.12093	0.06782	0.18875
z	-0.02423	0.40330	0.37907
μ [Debye]			3.18246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22008663	Eh
Dispersion correction	-0.00531403	Eh
Final Single Point Energy	-457.18223249	Eh
CPCM Dielectric	-0.13130232	Eh
Nuclear Repulsion	274.63842231	Eh

Report data

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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