/6H2O/6Agua-solo/water CONF55

Title:	/6H2O/6Agua-solo/water CONF55_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498789
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/water CONF55_orca
O	-1.125216	-1.262620	-0.476872
H	-0.162622	-1.244649	-0.523142
H	-1.311303	-1.080681	0.469234
H	0.196023	1.204798	-2.149561
H	-1.478795	0.126191	-1.498061
H	1.410356	-1.846749	1.526073
O	-1.363974	-0.825572	2.246645
H	-1.712979	-1.653201	2.595430
O	1.525520	1.174170	0.619563
H	1.412775	1.153550	-0.360136
H	-0.386960	-0.924835	2.306006
H	0.730077	1.625823	0.924748
O	-1.524359	0.908109	-2.093450
H	-1.740893	0.538744	-2.957572
O	1.171832	1.320663	-2.094010
H	1.306748	2.269847	-2.204601
O	1.361703	-1.076985	2.104555
H	1.471594	-0.303189	1.501372

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.981248
O1	H2	0.963873
H4	O15	0.984233
H5	O13	0.983850
H6	O17	0.964129
O7	H11	0.983836
O7	H8	0.963548
O9	H12	0.964291
O9	H10	0.986381
O13	H14	0.964378
O15	H16	0.965082
O17	H18	0.987252

Solvation input


CPCM Dielectric	-0.06289316Eh
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	-457.71140808	Eh
Nuclear Repulsion	284.75011658	Eh
Electronic Energy	-742.46152465	Eh
One Electron Energy	-1197.52417401	Eh
Two Electron Energy	455.06264935	Eh
Potential Energy	-912.55875600	Eh
Kinetic Energy	454.84734793	Eh
Virial Ratio	2.00629675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29714	-0.00982	-0.30697
y	-0.50764	0.00849	-0.49915
z	-0.81827	-0.04533	-0.86360
μ [Debye]			2.65273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71140808	Eh
Dispersion correction	-0.00554988	Eh
Final Single Point Energy	-457.67369519	Eh
CPCM Dielectric	-0.06289316	Eh
Nuclear Repulsion	284.75011658	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF55_orca
O	-1.130036	-1.256440	-0.476392
H	-0.167873	-1.255973	-0.521661
H	-1.315125	-1.080906	0.470627
H	0.195151	1.204801	-2.142173
H	-1.474434	0.128829	-1.491707
H	1.407412	-1.838855	1.512719
O	-1.363932	-0.828359	2.242310
H	-1.710400	-1.656443	2.588707
O	1.523584	1.178439	0.618842
H	1.423778	1.159003	-0.360229
H	-0.387701	-0.922907	2.308048
H	0.726677	1.625708	0.921702
O	-1.522469	0.906379	-2.090922
H	-1.737331	0.533517	-2.951843
O	1.170857	1.318514	-2.087304
H	1.308731	2.263479	-2.209126
O	1.357648	-1.076938	2.098744
H	1.474991	-0.298426	1.505886

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980773
O1	H2	0.963227
H4	O15	0.983841
H5	O13	0.982828
H6	O17	0.962507
O7	H11	0.982999
O7	H8	0.962161
O9	H12	0.962722
O9	H10	0.984337
O13	H14	0.962485
O15	H16	0.962709
O17	H18	0.985561

Solvation input


CPCM Dielectric	-0.06239833Eh
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	-457.71154724	Eh
Nuclear Repulsion	285.12017846	Eh
Electronic Energy	-742.83172570	Eh
One Electron Energy	-1198.25610983	Eh
Two Electron Energy	455.42438413	Eh
Potential Energy	-912.58336590	Eh
Kinetic Energy	454.87181866	Eh
Virial Ratio	2.00624292

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27254	-0.01190	-0.28443
y	-0.51720	0.00335	-0.51385
z	-0.81539	-0.04154	-0.85692
μ [Debye]			2.64061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71154724	Eh
Dispersion correction	-0.00555538	Eh
Final Single Point Energy	-457.67376042	Eh
CPCM Dielectric	-0.06239833	Eh
Nuclear Repulsion	285.12017846	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF55_orca
O	-1.138817	-1.252657	-0.472228
H	-0.177156	-1.270309	-0.521170
H	-1.318688	-1.074451	0.475382
H	0.198910	1.199889	-2.135636
H	-1.469442	0.127077	-1.483398
H	1.403350	-1.829636	1.498073
O	-1.363725	-0.832200	2.239637
H	-1.709084	-1.662273	2.580527
O	1.524414	1.189780	0.617730
H	1.424016	1.165232	-0.359798
H	-0.387761	-0.927266	2.302621
H	0.726293	1.629143	0.925757
O	-1.516527	0.903398	-2.084052
H	-1.731938	0.530817	-2.943859
O	1.174522	1.315145	-2.081521
H	1.312866	2.257112	-2.216351
O	1.357942	-1.073545	2.090815
H	1.470368	-0.291828	1.503714

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980855
O1	H2	0.963067
H4	O15	0.983886
H5	O13	0.982688
H6	O17	0.961810
O7	H11	0.982604
O7	H8	0.961509
O9	H12	0.961726
O9	H10	0.982977
O13	H14	0.961502
O15	H16	0.961572
O17	H18	0.984078

Solvation input


CPCM Dielectric	-0.06255999Eh
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	-457.71169080	Eh
Nuclear Repulsion	285.40720224	Eh
Electronic Energy	-743.11889304	Eh
One Electron Energy	-1198.81797959	Eh
Two Electron Energy	455.69908655	Eh
Potential Energy	-912.60373548	Eh
Kinetic Energy	454.89204468	Eh
Virial Ratio	2.00619850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27791	-0.01567	-0.29358
y	-0.53798	-0.00265	-0.54064
z	-0.82811	-0.03629	-0.86441
μ [Debye]			2.69679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7116908	Eh
Dispersion correction	-0.00556161	Eh
Final Single Point Energy	-457.6738077	Eh
CPCM Dielectric	-0.06255999	Eh
Nuclear Repulsion	285.40720224	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF55_orca
O	-1.151660	-1.249622	-0.467850
H	-0.190610	-1.289299	-0.519760
H	-1.326368	-1.072897	0.481789
H	0.203846	1.193852	-2.127609
H	-1.463717	0.125256	-1.470553
H	1.397634	-1.818903	1.472914
O	-1.365284	-0.837358	2.235771
H	-1.705897	-1.671935	2.570645
O	1.523522	1.206018	0.620413
H	1.426478	1.179193	-0.357444
H	-0.388700	-0.926653	2.298542
H	0.722722	1.637872	0.930825
O	-1.508052	0.900553	-2.074084
H	-1.724187	0.527294	-2.933255
O	1.179942	1.308015	-2.075344
H	1.321854	2.246797	-2.228816
O	1.355617	-1.071980	2.077743
H	1.472411	-0.282758	1.502325

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.981615
O1	H2	0.963268
H4	O15	0.984138
H5	O13	0.983514
H6	O17	0.962017
O7	H11	0.982665
O7	H8	0.961601
O9	H12	0.961319
O9	H10	0.983027
O13	H14	0.961359
O15	H16	0.961771
O17	H18	0.983676

Solvation input


CPCM Dielectric	-0.06253743Eh
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	-457.71186155	Eh
Nuclear Repulsion	285.66922239	Eh
Electronic Energy	-743.38108394	Eh
One Electron Energy	-1199.35363141	Eh
Two Electron Energy	455.97254747	Eh
Potential Energy	-912.60913807	Eh
Kinetic Energy	454.89727652	Eh
Virial Ratio	2.00618730

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26861	-0.01958	-0.28818
y	-0.55221	-0.01035	-0.56256
z	-0.84376	-0.02780	-0.87157
μ [Debye]			2.73660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71186155	Eh
Dispersion correction	-0.00556477	Eh
Final Single Point Energy	-457.67385044	Eh
CPCM Dielectric	-0.06253743	Eh
Nuclear Repulsion	285.66922239	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF55_orca
O	-1.167781	-1.250870	-0.462797
H	-0.208045	-1.309567	-0.518576
H	-1.336218	-1.073396	0.489028
H	0.211201	1.185878	-2.119732
H	-1.457982	0.121290	-1.457128
H	1.391420	-1.807178	1.443956
O	-1.365801	-0.842946	2.233819
H	-1.702777	-1.681909	2.562588
O	1.523127	1.227558	0.627268
H	1.427882	1.197437	-0.351697
H	-0.388424	-0.929605	2.292464
H	0.717855	1.651971	0.936984
O	-1.496799	0.898095	-2.061488
H	-1.715077	0.526289	-2.921185
O	1.188101	1.298204	-2.068537
H	1.334163	2.233305	-2.244114
O	1.355244	-1.068936	2.060564
H	1.469473	-0.272158	1.494852

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.982771
O1	H2	0.963146
H4	O15	0.984668
H5	O13	0.984979
H6	O17	0.962557
O7	H11	0.982962
O7	H8	0.962030
O9	H12	0.961516
O9	H10	0.984048
O13	H14	0.961750
O15	H16	0.962588
O17	H18	0.983836

Solvation input


CPCM Dielectric	-0.06278773Eh
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	-457.71201648	Eh
Nuclear Repulsion	285.84268492	Eh
Electronic Energy	-743.55470141	Eh
One Electron Energy	-1199.71007805	Eh
Two Electron Energy	456.15537665	Eh
Potential Energy	-912.60558810	Eh
Kinetic Energy	454.89357161	Eh
Virial Ratio	2.00619583

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27361	-0.02358	-0.29719
y	-0.56588	-0.01679	-0.58267
z	-0.87416	-0.01995	-0.89412
μ [Debye]			2.81586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71201648	Eh
Dispersion correction	-0.00556538	Eh
Final Single Point Energy	-457.67389003	Eh
CPCM Dielectric	-0.06278773	Eh
Nuclear Repulsion	285.84268492	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF55_orca
O	-1.184327	-1.256358	-0.459118
H	-0.226050	-1.330199	-0.518079
H	-1.346726	-1.076914	0.494335
H	0.220057	1.177134	-2.111598
H	-1.453803	0.117453	-1.445806
H	1.385978	-1.794607	1.412318
O	-1.366657	-0.848680	2.233594
H	-1.697853	-1.690969	2.560672
O	1.521726	1.249222	0.636281
H	1.427432	1.214176	-0.343708
H	-0.388137	-0.930754	2.286445
H	0.711493	1.668639	0.941230
O	-1.484751	0.897109	-2.049182
H	-1.706144	0.528218	-2.909909
O	1.197936	1.287142	-2.061929
H	1.347492	2.218314	-2.256011
O	1.353593	-1.065508	2.040644
H	1.468304	-0.259930	1.486098

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.983690
O1	H2	0.962925
H4	O15	0.985300
H5	O13	0.986349
H6	O17	0.963030
O7	H11	0.983377
O7	H8	0.962352
O9	H12	0.961968
O9	H10	0.985139
O13	H14	0.962261
O15	H16	0.962869
O17	H18	0.984701

Solvation input


CPCM Dielectric	-0.06299117Eh
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	-457.71212746	Eh
Nuclear Repulsion	285.94930949	Eh
Electronic Energy	-743.66143695	Eh
One Electron Energy	-1199.92936779	Eh
Two Electron Energy	456.26793083	Eh
Potential Energy	-912.59836106	Eh
Kinetic Energy	454.88623360	Eh
Virial Ratio	2.00621231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27717	-0.02591	-0.30308
y	-0.57041	-0.01986	-0.59027
z	-0.90277	-0.01528	-0.91805
μ [Debye]			2.87919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71212746	Eh
Dispersion correction	-0.00556409	Eh
Final Single Point Energy	-457.6739224	Eh
CPCM Dielectric	-0.06299117	Eh
Nuclear Repulsion	285.94930949	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF55_orca
O	-1.205504	-1.268707	-0.457717
H	-0.248856	-1.357250	-0.518777
H	-1.361658	-1.089015	0.497192
H	0.231414	1.165814	-2.099687
H	-1.450611	0.114315	-1.435300
H	1.380431	-1.777023	1.372421
O	-1.365224	-0.853921	2.235697
H	-1.689282	-1.697557	2.566877
O	1.518865	1.275592	0.651252
H	1.432922	1.233829	-0.330289
H	-0.385445	-0.932350	2.276966
H	0.699385	1.689281	0.941779
O	-1.470720	0.898379	-2.034916
H	-1.695469	0.534930	-2.897601
O	1.210437	1.271402	-2.050993
H	1.364912	2.197263	-2.265273
O	1.352817	-1.058692	2.013392
H	1.461139	-0.242767	1.471247

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.984136
O1	H2	0.962675
H4	O15	0.985904
H5	O13	0.987269
H6	O17	0.963123
O7	H11	0.983779
O7	H8	0.962505
O9	H12	0.962856
O9	H10	0.986181
O13	H14	0.962722
O15	H16	0.962807
O17	H18	0.985590

Solvation input


CPCM Dielectric	-0.06334146Eh
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	-457.71221323	Eh
Nuclear Repulsion	286.03332174	Eh
Electronic Energy	-743.74553497	Eh
One Electron Energy	-1200.09588926	Eh
Two Electron Energy	456.35035428	Eh
Potential Energy	-912.59265885	Eh
Kinetic Energy	454.88044562	Eh
Virial Ratio	2.00622530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28505	-0.02698	-0.31203
y	-0.57319	-0.01786	-0.59105
z	-0.94379	-0.01739	-0.96118
μ [Debye]			2.97573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71221323	Eh
Dispersion correction	-0.00556117	Eh
Final Single Point Energy	-457.67395761	Eh
CPCM Dielectric	-0.06334146	Eh
Nuclear Repulsion	286.03332174	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF55_orca
O	-1.213815	-1.278095	-0.458877
H	-0.257647	-1.368249	-0.520656
H	-1.368013	-1.094966	0.495161
H	0.236681	1.160974	-2.093276
H	-1.451144	0.113280	-1.434033
H	1.378574	-1.766741	1.354122
O	-1.366390	-0.858589	2.238547
H	-1.683705	-1.702074	2.576393
O	1.517993	1.284247	0.656295
H	1.433154	1.236709	-0.324675
H	-0.385776	-0.931813	2.272751
H	0.699465	1.703506	0.940297
O	-1.466224	0.899759	-2.029805
H	-1.691711	0.540749	-2.894060
O	1.216103	1.263924	-2.045551
H	1.372752	2.187624	-2.264570
O	1.349967	-1.054209	2.001181
H	1.459287	-0.232501	1.467029

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.983617
O1	H2	0.962394
H4	O15	0.985974
H5	O13	0.986773
H6	O17	0.962915
O7	H11	0.983939
O7	H8	0.962443
O9	H12	0.962509
O9	H10	0.985779
O13	H14	0.962637
O15	H16	0.962149
O17	H18	0.986141

Solvation input


CPCM Dielectric	-0.06335970Eh
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	-457.71222006	Eh
Nuclear Repulsion	286.03336948	Eh
Electronic Energy	-743.74558954	Eh
One Electron Energy	-1200.08923637	Eh
Two Electron Energy	456.34364683	Eh
Potential Energy	-912.59400688	Eh
Kinetic Energy	454.88178683	Eh
Virial Ratio	2.00622235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27747	-0.02557	-0.30304
y	-0.55567	-0.01282	-0.56849
z	-0.95646	-0.02392	-0.98039
μ [Debye]			2.98179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71222006	Eh
Dispersion correction	-0.00555795	Eh
Final Single Point Energy	-457.67398211	Eh
CPCM Dielectric	-0.0633597	Eh
Nuclear Repulsion	286.03336948	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF55_orca
O	-1.210665	-1.279207	-0.461963
H	-0.253688	-1.365272	-0.521844
H	-1.367152	-1.100567	0.491624
H	0.235591	1.161449	-2.093646
H	-1.454027	0.117343	-1.437300
H	1.379378	-1.765925	1.360004
O	-1.365754	-0.858574	2.240985
H	-1.684734	-1.700427	2.580416
O	1.519821	1.280171	0.654413
H	1.435229	1.231979	-0.325711
H	-0.385750	-0.933936	2.275179
H	0.703590	1.703069	0.938619
O	-1.470301	0.901900	-2.033489
H	-1.694188	0.541846	-2.897258
O	1.214558	1.264276	-2.044672
H	1.371027	2.188628	-2.259684
O	1.349641	-1.051366	2.003678
H	1.456981	-0.231854	1.466924

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.982715
O1	H2	0.962703
H4	O15	0.985570
H5	O13	0.985513
H6	O17	0.962182
O7	H11	0.983492
O7	H8	0.962122
O9	H12	0.962210
O9	H10	0.984947
O13	H14	0.962217
O15	H16	0.961842
O17	H18	0.985508

Solvation input


CPCM Dielectric	-0.06334472Eh
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	-457.71217800	Eh
Nuclear Repulsion	285.98759558	Eh
Electronic Energy	-743.69977357	Eh
One Electron Energy	-1199.99459909	Eh
Two Electron Energy	456.29482552	Eh
Potential Energy	-912.60517452	Eh
Kinetic Energy	454.89299652	Eh
Virial Ratio	2.00619746

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27663	-0.02355	-0.30017
y	-0.55607	-0.00786	-0.56393
z	-0.94937	-0.03211	-0.98148
μ [Debye]			2.97665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.712178	Eh
Dispersion correction	-0.0055558	Eh
Final Single Point Energy	-457.67399116	Eh
CPCM Dielectric	-0.06334472	Eh
Nuclear Repulsion	285.98759558	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF55_orca
O	-1.210665	-1.279207	-0.461963
H	-0.253688	-1.365272	-0.521844
H	-1.367152	-1.100567	0.491624
H	0.235591	1.161449	-2.093646
H	-1.454027	0.117343	-1.437300
H	1.379378	-1.765925	1.360004
O	-1.365754	-0.858574	2.240985
H	-1.684734	-1.700427	2.580416
O	1.519821	1.280171	0.654413
H	1.435229	1.231979	-0.325711
H	-0.385750	-0.933936	2.275179
H	0.703590	1.703069	0.938619
O	-1.470301	0.901900	-2.033489
H	-1.694188	0.541846	-2.897258
O	1.214558	1.264276	-2.044672
H	1.371027	2.188628	-2.259684
O	1.349641	-1.051366	2.003678
H	1.456981	-0.231854	1.466924

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.982715
O1	H2	0.962703
H4	O15	0.985570
H5	O13	0.985513
H6	O17	0.962182
O7	H11	0.983492
O7	H8	0.962122
O9	H12	0.962210
O9	H10	0.984947
O13	H14	0.962217
O15	H16	0.961842
O17	H18	0.985508

Solvation input


CPCM Dielectric	-0.06334466Eh
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	-457.71214568	Eh
Nuclear Repulsion	285.98759558	Eh
Electronic Energy	-743.69974125	Eh
One Electron Energy	-1199.99261083	Eh
Two Electron Energy	456.29286958	Eh
Potential Energy	-912.60291574	Eh
Kinetic Energy	454.89077006	Eh
Virial Ratio	2.00620231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27663	-0.02356	-0.30019
y	-0.55607	-0.00773	-0.56380
z	-0.94937	-0.03238	-0.98176
μ [Debye]			2.97709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71214568	Eh
Dispersion correction	-0.0055558	Eh
Final Single Point Energy	-457.67395884	Eh
CPCM Dielectric	-0.06334466	Eh
Nuclear Repulsion	285.98759558	Eh

Report data

This HTML file

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