/5H2O/5H2O-solo/water CONF8

Title:	/5H2O/5H2O-solo/water CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495459
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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]

15
/5H2O/5H2O-solo/water CONF8_orca
O	-0.256690	0.741250	2.127570
H	-0.670072	-0.068440	1.749586
H	0.297708	0.440746	2.849053
H	-2.311393	-1.439654	1.105437
O	-0.739122	-1.499457	-1.525978
H	-0.055663	-0.813722	-1.691796
O	1.277681	0.255190	-1.857485
H	2.178271	-0.065479	-1.790411
H	-0.424394	-2.299100	-1.949713
H	1.186020	0.935891	-1.153066
O	-1.353755	-1.477939	1.089627
H	-1.104878	-1.507506	0.139441
O	1.057959	2.010945	0.159033
H	0.531725	2.786588	-0.040416
H	0.593748	1.554622	0.896700

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	H2	0.984558
O1	H3	0.958226
H4	O11	0.958533
O5	H6	0.982265
O5	H9	0.958141
O7	H10	0.983850
O7	H8	0.958327
O11	H12	0.982684
O13	H15	0.983806
O13	H14	0.958292

Solvation input


CPCM Dielectric	-0.04220290Eh
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	-381.42458824	Eh
Nuclear Repulsion	206.24451636	Eh
Electronic Energy	-587.66910460	Eh
One Electron Energy	-936.71051069	Eh
Two Electron Energy	349.04140609	Eh
Potential Energy	-760.55457177	Eh
Kinetic Energy	379.12998353	Eh
Virial Ratio	2.00605229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20720	-0.00956	0.19763
y	-0.44617	-0.03280	-0.47897
z	0.10761	0.01192	0.11953
μ [Debye]			1.35160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42458824	Eh
Dispersion correction	-0.00394646	Eh
Final Single Point Energy	-381.39302446	Eh
CPCM Dielectric	-0.0422029	Eh
Nuclear Repulsion	206.24451636	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF8_orca
O	-0.277920	0.746807	2.129753
H	-0.673308	-0.072738	1.750164
H	0.308245	0.446128	2.830504
H	-2.301752	-1.427662	1.112320
O	-0.751379	-1.474279	-1.549796
H	-0.005252	-0.842253	-1.682597
O	1.270439	0.300567	-1.883378
H	2.148252	-0.086755	-1.788331
H	-0.437060	-2.309697	-1.912413
H	1.192918	0.940293	-1.135951
O	-1.342505	-1.489071	1.081997
H	-1.115837	-1.519009	0.124074
O	1.075132	2.016948	0.179141
H	0.527555	2.774661	-0.046848
H	0.589625	1.549982	0.898945

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	H2	0.985938
O1	H3	0.961795
H4	O11	0.961689
O5	H6	0.986812
O5	H9	0.963437
O7	H10	0.986867
O7	H8	0.964162
O11	H12	0.984831
O13	H15	0.985846
O13	H14	0.961790

Solvation input


CPCM Dielectric	-0.04415807Eh
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	-381.42597814	Eh
Nuclear Repulsion	205.70595956	Eh
Electronic Energy	-587.13193771	Eh
One Electron Energy	-935.58266898	Eh
Two Electron Energy	348.45073127	Eh
Potential Energy	-760.49838545	Eh
Kinetic Energy	379.07240731	Eh
Virial Ratio	2.00620876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23793	-0.00867	0.22927
y	-0.62343	-0.02223	-0.64566
z	0.19513	0.01367	0.20881
μ [Debye]			1.82062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42597814	Eh
Dispersion correction	-0.00394668	Eh
Final Single Point Energy	-381.3944089	Eh
CPCM Dielectric	-0.04415807	Eh
Nuclear Repulsion	205.70595956	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF8_orca
O	-0.303204	0.749723	2.130831
H	-0.677159	-0.078791	1.745697
H	0.318735	0.448385	2.804190
H	-2.287672	-1.415836	1.112566
O	-0.756391	-1.456355	-1.564252
H	0.007300	-0.841819	-1.684039
O	1.256019	0.325649	-1.894945
H	2.111541	-0.113211	-1.781885
H	-0.422294	-2.311787	-1.870205
H	1.197489	0.945599	-1.126247
O	-1.329016	-1.506462	1.075264
H	-1.115271	-1.510633	0.112270
O	1.093461	2.015295	0.201287
H	0.530688	2.754002	-0.060110
H	0.582949	1.550148	0.907197

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	H2	0.987221
O1	H3	0.964896
H4	O11	0.963652
O5	H6	0.987536
O5	H9	0.967983
O7	H10	0.989273
O7	H8	0.968142
O11	H12	0.986439
O13	H15	0.987569
O13	H14	0.964743

Solvation input


CPCM Dielectric	-0.04579137Eh
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	-381.42638150	Eh
Nuclear Repulsion	205.57106646	Eh
Electronic Energy	-586.99744796	Eh
One Electron Energy	-935.24359365	Eh
Two Electron Energy	348.24614569	Eh
Potential Energy	-760.46265108	Eh
Kinetic Energy	379.03626957	Eh
Virial Ratio	2.00630576

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27016	-0.00752	0.26263
y	-0.69056	-0.01643	-0.70699
z	0.21896	0.01052	0.22948
μ [Debye]			2.00379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.4263815	Eh
Dispersion correction	-0.00396143	Eh
Final Single Point Energy	-381.39470647	Eh
CPCM Dielectric	-0.04579137	Eh
Nuclear Repulsion	205.57106646	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF8_orca
O	-0.313974	0.751547	2.127272
H	-0.681567	-0.079196	1.740818
H	0.315467	0.451150	2.792528
H	-2.280330	-1.410596	1.111522
O	-0.752935	-1.455276	-1.560701
H	0.000333	-0.833253	-1.683538
O	1.248309	0.326368	-1.891614
H	2.098002	-0.115188	-1.784057
H	-0.413616	-2.305975	-1.860591
H	1.196592	0.947105	-1.124945
O	-1.323097	-1.514355	1.074742
H	-1.111130	-1.512449	0.111306
O	1.102585	2.011393	0.208513
H	0.538345	2.743991	-0.063821
H	0.584208	1.548655	0.910239

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	H2	0.987221
O1	H3	0.963846
H4	O11	0.963542
O5	H6	0.984588
O5	H9	0.963722
O7	H10	0.987811
O7	H8	0.963597
O11	H12	0.986480
O13	H15	0.987553
O13	H14	0.963967

Solvation input


CPCM Dielectric	-0.04575968Eh
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	-381.42657431	Eh
Nuclear Repulsion	205.83934249	Eh
Electronic Energy	-587.26591680	Eh
One Electron Energy	-935.73133214	Eh
Two Electron Energy	348.46541534	Eh
Potential Energy	-760.48743686	Eh
Kinetic Energy	379.06086256	Eh
Virial Ratio	2.00624098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27012	-0.00241	0.26771
y	-0.67014	-0.01742	-0.68756
z	0.19397	0.00695	0.20092
μ [Debye]			1.94373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42657431	Eh
Dispersion correction	-0.00397258	Eh
Final Single Point Energy	-381.39487101	Eh
CPCM Dielectric	-0.04575968	Eh
Nuclear Repulsion	205.83934249	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF8_orca
O	-0.326982	0.753094	2.120364
H	-0.687562	-0.080052	1.733649
H	0.309009	0.456557	2.777481
H	-2.266793	-1.412433	1.109003
O	-0.755425	-1.448637	-1.563016
H	-0.014525	-0.812636	-1.684303
O	1.238804	0.332928	-1.893837
H	2.073999	-0.131796	-1.778348
H	-0.393596	-2.300495	-1.831316
H	1.193230	0.948036	-1.123770
O	-1.312123	-1.523212	1.070198
H	-1.102584	-1.510601	0.105951
O	1.113057	2.005430	0.216705
H	0.550707	2.732596	-0.064998
H	0.587997	1.545152	0.913971

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	H2	0.986762
O1	H3	0.961364
H4	O11	0.961859
O5	H6	0.983941
O5	H9	0.963622
O7	H10	0.986630
O7	H8	0.962734
O11	H12	0.986832
O13	H15	0.986774
O13	H14	0.961439

Solvation input


CPCM Dielectric	-0.04609781Eh
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	-381.42676533	Eh
Nuclear Repulsion	206.15493748	Eh
Electronic Energy	-587.58170281	Eh
One Electron Energy	-936.30175086	Eh
Two Electron Energy	348.72004805	Eh
Potential Energy	-760.51167143	Eh
Kinetic Energy	379.08490611	Eh
Virial Ratio	2.00617766

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27903	0.00257	0.28159
y	-0.66995	-0.01651	-0.68646
z	0.21350	0.00260	0.21609
μ [Debye]			1.96429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42676533	Eh
Dispersion correction	-0.00399096	Eh
Final Single Point Energy	-381.39498909	Eh
CPCM Dielectric	-0.04609781	Eh
Nuclear Repulsion	206.15493748	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF8_orca
O	-0.334085	0.753436	2.117885
H	-0.689285	-0.081088	1.729107
H	0.308650	0.459846	2.770232
H	-2.260665	-1.416891	1.109002
O	-0.756750	-1.445945	-1.563495
H	-0.021300	-0.801169	-1.685850
O	1.234957	0.336825	-1.892659
H	2.060798	-0.144213	-1.776337
H	-0.386288	-2.295842	-1.818824
H	1.195641	0.947838	-1.118783
O	-1.306475	-1.526708	1.067273
H	-1.098005	-1.510075	0.102681
O	1.117823	2.004240	0.222369
H	0.556574	2.728749	-0.069850
H	0.585635	1.544920	0.915014

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	H2	0.986786
O1	H3	0.961696
H4	O11	0.961395
O5	H6	0.985694
O5	H9	0.961644
O7	H10	0.986796
O7	H8	0.962778
O11	H12	0.987003
O13	H15	0.986892
O13	H14	0.961928

Solvation input


CPCM Dielectric	-0.04629995Eh
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	-381.42686106	Eh
Nuclear Repulsion	206.28109571	Eh
Electronic Energy	-587.70795678	Eh
One Electron Energy	-936.53569132	Eh
Two Electron Energy	348.82773454	Eh
Potential Energy	-760.51601881	Eh
Kinetic Energy	379.08915775	Eh
Virial Ratio	2.00616663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28368	0.00567	0.28935
y	-0.67556	-0.01550	-0.69106
z	0.21113	-0.00067	0.21045
μ [Debye]			1.97799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42686106	Eh
Dispersion correction	-0.00399947	Eh
Final Single Point Energy	-381.3950324	Eh
CPCM Dielectric	-0.04629995	Eh
Nuclear Repulsion	206.28109571	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF8_orca
O	-0.341394	0.751756	2.113857
H	-0.689082	-0.085503	1.723677
H	0.307953	0.465277	2.762937
H	-2.252023	-1.425203	1.110225
O	-0.763058	-1.439572	-1.571486
H	-0.033958	-0.782950	-1.692462
O	1.228074	0.340404	-1.888974
H	2.039413	-0.162586	-1.772916
H	-0.366175	-2.292485	-1.786928
H	1.197055	0.946767	-1.111210
O	-1.297621	-1.530673	1.059048
H	-1.094964	-1.504464	0.092521
O	1.123215	2.001885	0.228854
H	0.568292	2.726530	-0.074914
H	0.581528	1.544708	0.915576

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	H2	0.986980
O1	H3	0.961783
H4	O11	0.961575
O5	H6	0.988623
O5	H9	0.965087
O7	H10	0.986689
O7	H8	0.961634
O11	H12	0.987892
O13	H15	0.986926
O13	H14	0.961938

Solvation input


CPCM Dielectric	-0.04668944Eh
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	-381.42698837	Eh
Nuclear Repulsion	206.47514811	Eh
Electronic Energy	-587.90213648	Eh
One Electron Energy	-936.90303538	Eh
Two Electron Energy	349.00089889	Eh
Potential Energy	-760.51048095	Eh
Kinetic Energy	379.08349258	Eh
Virial Ratio	2.00618200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29932	0.00974	0.30906
y	-0.68046	-0.01158	-0.69204
z	0.23631	-0.00322	0.23309
μ [Debye]			2.01551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42698837	Eh
Dispersion correction	-0.00401262	Eh
Final Single Point Energy	-381.39505447	Eh
CPCM Dielectric	-0.04668944	Eh
Nuclear Repulsion	206.47514811	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF8_orca
O	-0.334478	0.751612	2.115268
H	-0.686927	-0.084304	1.726809
H	0.307290	0.464132	2.770659
H	-2.256886	-1.425934	1.111181
O	-0.759446	-1.442249	-1.568305
H	-0.026769	-0.791517	-1.691766
O	1.232372	0.337687	-1.890417
H	2.048743	-0.157263	-1.771090
H	-0.376402	-2.292203	-1.803155
H	1.194721	0.945859	-1.114375
O	-1.301707	-1.526627	1.061882
H	-1.097625	-1.505912	0.095991
O	1.117666	2.003320	0.222685
H	0.563864	2.732019	-0.071129
H	0.582832	1.545264	0.913527

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	H2	0.986852
O1	H3	0.961274
H4	O11	0.961736
O5	H6	0.987679
O5	H9	0.961405
O7	H10	0.986677
O7	H8	0.962121
O11	H12	0.987433
O13	H15	0.986471
O13	H14	0.961262

Solvation input


CPCM Dielectric	-0.04636756Eh
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	-381.42694354	Eh
Nuclear Repulsion	206.43935346	Eh
Electronic Energy	-587.86629701	Eh
One Electron Energy	-936.84916180	Eh
Two Electron Energy	348.98286479	Eh
Potential Energy	-760.52059124	Eh
Kinetic Energy	379.09364770	Eh
Virial Ratio	2.00615493

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28635	0.00799	0.29434
y	-0.68033	-0.01192	-0.69225
z	0.23675	-0.00167	0.23508
μ [Debye]			2.00319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42694354	Eh
Dispersion correction	-0.00400616	Eh
Final Single Point Energy	-381.39506494	Eh
CPCM Dielectric	-0.04636756	Eh
Nuclear Repulsion	206.43935346	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF8_orca
O	-0.334478	0.751612	2.115268
H	-0.686927	-0.084304	1.726809
H	0.307290	0.464132	2.770659
H	-2.256886	-1.425934	1.111181
O	-0.759446	-1.442249	-1.568305
H	-0.026769	-0.791517	-1.691766
O	1.232372	0.337687	-1.890417
H	2.048743	-0.157263	-1.771090
H	-0.376402	-2.292203	-1.803155
H	1.194721	0.945859	-1.114375
O	-1.301707	-1.526627	1.061882
H	-1.097625	-1.505912	0.095991
O	1.117666	2.003320	0.222685
H	0.563864	2.732019	-0.071129
H	0.582832	1.545264	0.913527

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	H2	0.986852
O1	H3	0.961274
H4	O11	0.961736
O5	H6	0.987679
O5	H9	0.961405
O7	H10	0.986677
O7	H8	0.962121
O11	H12	0.987433
O13	H15	0.986471
O13	H14	0.961262

Solvation input


CPCM Dielectric	-0.04636831Eh
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	-381.42689728	Eh
Nuclear Repulsion	206.43935346	Eh
Electronic Energy	-587.86625074	Eh
One Electron Energy	-936.84654668	Eh
Two Electron Energy	348.98029593	Eh
Potential Energy	-760.51732905	Eh
Kinetic Energy	379.09043177	Eh
Virial Ratio	2.00616335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28635	0.00798	0.29433
y	-0.68033	-0.01215	-0.69248
z	0.23675	-0.00171	0.23503
μ [Debye]			2.00366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42689728	Eh
Dispersion correction	-0.00400616	Eh
Final Single Point Energy	-381.39501868	Eh
CPCM Dielectric	-0.04636831	Eh
Nuclear Repulsion	206.43935346	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