/6H2O/6Agua-solo/basicity/water CONF37

Title:	/6H2O/6Agua-solo/basicity/water CONF37_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498942
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13O6
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]

19
/6H2O/6Agua-solo/basicity/water CONF37_orca
O	-1.372744	0.346178	0.080615
H	-2.204272	-0.026525	0.535324
H	-1.040133	-0.302574	-0.638650
H	3.518992	0.578989	0.777192
H	-0.835821	-1.002183	-2.522028
H	2.428116	-0.124247	-1.189843
O	0.442310	0.698230	1.789904
H	1.293227	0.783057	1.303908
O	-3.488585	-0.528757	1.231128
H	-4.175936	0.125777	1.075543
H	0.533855	-0.096897	2.323232
H	-3.342762	-0.503717	2.183935
O	-0.477504	-1.260365	-1.674319
H	0.485605	-1.078273	-1.748653
O	2.725208	0.883937	0.326908
H	2.918961	1.789860	0.067665
O	2.208103	-0.670741	-1.958056
H	2.110949	-0.038400	-2.675548
H	-0.629407	0.476049	0.786385

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	1.024134
O1	H19	1.033212
O1	H2	1.018384
H4	O15	0.962207
H5	O13	0.955855
H6	O17	0.968097
O7	H8	0.983589
O7	H11	0.961793
O9	H12	0.964226
O9	H10	0.961807
O13	H14	0.982986
O15	H16	0.962000
O17	H18	0.961295

Solvation input


CPCM Dielectric	-0.13714324Eh
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	-458.16695716	Eh
Nuclear Repulsion	290.67762406	Eh
Electronic Energy	-748.84458122	Eh
One Electron Energy	-1199.20006020	Eh
Two Electron Energy	450.35547898	Eh
Potential Energy	-913.42942585	Eh
Kinetic Energy	455.26246869	Eh
Virial Ratio	2.00637981

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.80955	-0.56523	0.24432
y	1.42877	0.23741	1.66618
z	0.59382	0.40626	1.00009
μ [Debye]			4.97831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16695716	Eh
Dispersion correction	-0.00546521	Eh
Final Single Point Energy	-458.12837996	Eh
CPCM Dielectric	-0.13714324	Eh
Nuclear Repulsion	290.67762406	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF37_orca
O	-1.366577	0.349442	0.080789
H	-2.202382	-0.017034	0.532761
H	-1.025756	-0.316993	-0.621834
H	3.513497	0.580756	0.783206
H	-0.847823	-1.003881	-2.519927
H	2.416051	-0.137058	-1.182804
O	0.444842	0.703503	1.791609
H	1.294392	0.779657	1.301515
O	-3.484643	-0.528747	1.225433
H	-4.178924	0.122344	1.073237
H	0.530582	-0.096032	2.322280
H	-3.338799	-0.507930	2.178456
O	-0.473050	-1.257830	-1.669979
H	0.490090	-1.075816	-1.758228
O	2.724552	0.882465	0.319000
H	2.916696	1.793214	0.069288
O	2.182054	-0.671174	-1.962975
H	2.133442	-0.031757	-2.682004
H	-0.630081	0.482269	0.794851

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	1.026632
O1	H19	1.034386
O1	H2	1.018407
H4	O15	0.963820
H5	O13	0.962994
H6	O17	0.974013
O7	H8	0.983731
O7	H11	0.963441
O9	H12	0.964343
O9	H10	0.963903
O13	H14	0.984152
O15	H16	0.963711
O17	H18	0.963442

Solvation input


CPCM Dielectric	-0.13662845Eh
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	-458.16760612	Eh
Nuclear Repulsion	290.92109041	Eh
Electronic Energy	-749.08869654	Eh
One Electron Energy	-1199.75251422	Eh
Two Electron Energy	450.66381768	Eh
Potential Energy	-913.39618884	Eh
Kinetic Energy	455.22858271	Eh
Virial Ratio	2.00645615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.83465	-0.53793	0.29672
y	1.40481	0.23976	1.64457
z	0.62598	0.40495	1.03093
μ [Debye]			4.99091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16760612	Eh
Dispersion correction	-0.00547227	Eh
Final Single Point Energy	-458.12882592	Eh
CPCM Dielectric	-0.13662845	Eh
Nuclear Repulsion	290.92109041	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF37_orca
O	-1.357798	0.358728	0.081259
H	-2.192149	-0.013978	0.530612
H	-1.010008	-0.305366	-0.624696
H	3.505327	0.577748	0.787921
H	-0.863707	-1.016364	-2.504093
H	2.393658	-0.139461	-1.178568
O	0.445973	0.708164	1.798038
H	1.293894	0.782047	1.304360
O	-3.477851	-0.532006	1.215033
H	-4.177530	0.115932	1.066890
H	0.529188	-0.097295	2.321814
H	-3.332937	-0.516518	2.168394
O	-0.466112	-1.254599	-1.655334
H	0.496843	-1.063390	-1.765974
O	2.720637	0.876077	0.312466
H	2.911813	1.790008	0.069615
O	2.154456	-0.671818	-1.962451
H	2.145098	-0.035036	-2.688063
H	-0.620648	0.486527	0.797481

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	1.029734
O1	H19	1.035711
O1	H2	1.018317
H4	O15	0.964778
H5	O13	0.967073
H6	O17	0.977289
O7	H8	0.983944
O7	H11	0.964381
O9	H12	0.964436
O9	H10	0.965050
O13	H14	0.987970
O15	H16	0.964777
O17	H18	0.965449

Solvation input


CPCM Dielectric	-0.13648702Eh
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	-458.16802652	Eh
Nuclear Repulsion	291.47299788	Eh
Electronic Energy	-749.64102439	Eh
One Electron Energy	-1200.88914223	Eh
Two Electron Energy	451.24811784	Eh
Potential Energy	-913.37300588	Eh
Kinetic Energy	455.20497936	Eh
Virial Ratio	2.00650926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.85519	-0.49892	0.35628
y	1.38682	0.24018	1.62700
z	0.61259	0.39576	1.00835
μ [Debye]			4.94890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16802652	Eh
Dispersion correction	-0.00549035	Eh
Final Single Point Energy	-458.12902491	Eh
CPCM Dielectric	-0.13648702	Eh
Nuclear Repulsion	291.47299788	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF37_orca
O	-1.348575	0.366333	0.079103
H	-2.185144	-0.005057	0.524260
H	-0.994200	-0.307489	-0.619961
H	3.495979	0.571199	0.786619
H	-0.870054	-1.019981	-2.486442
H	2.374079	-0.138772	-1.177440
O	0.447414	0.712160	1.803618
H	1.293956	0.782281	1.306986
O	-3.470646	-0.535403	1.203619
H	-4.174527	0.108914	1.060088
H	0.527903	-0.096303	2.323366
H	-3.326321	-0.525714	2.157146
O	-0.457189	-1.249546	-1.642751
H	0.506128	-1.047188	-1.767049
O	2.714271	0.868425	0.305693
H	2.905730	1.783349	0.066711
O	2.132763	-0.671919	-1.960929
H	2.142771	-0.041077	-2.689886
H	-0.616207	0.495191	0.801989

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	1.033590
O1	H19	1.037078
O1	H2	1.017813
H4	O15	0.964728
H5	O13	0.966940
H6	O17	0.977923
O7	H8	0.983968
O7	H11	0.964484
O9	H12	0.964436
O9	H10	0.964984
O13	H14	0.992158
O15	H16	0.964808
O17	H18	0.964075

Solvation input


CPCM Dielectric	-0.13649918Eh
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	-458.16831831	Eh
Nuclear Repulsion	292.16233265	Eh
Electronic Energy	-750.33065096	Eh
One Electron Energy	-1202.26390551	Eh
Two Electron Energy	451.93325455	Eh
Potential Energy	-913.37368018	Eh
Kinetic Energy	455.20536187	Eh
Virial Ratio	2.00650905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.85849	-0.45907	0.39941
y	1.37245	0.24006	1.61252
z	0.61434	0.38166	0.99600
μ [Debye]			4.92332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16831831	Eh
Dispersion correction	-0.0055132	Eh
Final Single Point Energy	-458.12914071	Eh
CPCM Dielectric	-0.13649918	Eh
Nuclear Repulsion	292.16233265	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF37_orca
O	-1.339580	0.378415	0.078003
H	-2.175387	0.002795	0.518624
H	-0.981613	-0.296306	-0.624128
H	3.485919	0.561280	0.779163
H	-0.874160	-1.025367	-2.467044
H	2.359799	-0.136773	-1.176849
O	0.448812	0.715882	1.811308
H	1.294142	0.783226	1.312223
O	-3.462732	-0.541704	1.190490
H	-4.169444	0.099683	1.052280
H	0.526736	-0.094980	2.326956
H	-3.319522	-0.539799	2.144188
O	-0.454290	-1.242194	-1.626301
H	0.510996	-1.038719	-1.760698
O	2.705124	0.861122	0.299759
H	2.898732	1.775023	0.060892
O	2.110674	-0.670031	-1.957098
H	2.143711	-0.047152	-2.691556
H	-0.609809	0.505004	0.804560

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	1.037486
O1	H19	1.037533
O1	H2	1.016765
H4	O15	0.964041
H5	O13	0.964445
H6	O17	0.977351
O7	H8	0.983974
O7	H11	0.964086
O9	H12	0.964392
O9	H10	0.964324
O13	H14	0.995611
O15	H16	0.964239
O17	H18	0.963586

Solvation input


CPCM Dielectric	-0.13626244Eh
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	-458.16850549	Eh
Nuclear Repulsion	292.92392709	Eh
Electronic Energy	-751.09243258	Eh
One Electron Energy	-1203.77884626	Eh
Two Electron Energy	452.68641368	Eh
Potential Energy	-913.38653154	Eh
Kinetic Energy	455.21802605	Eh
Virial Ratio	2.00648146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.88467	-0.42036	0.46430
y	1.34258	0.23722	1.57980
z	0.59398	0.36165	0.95563
μ [Debye]			4.83916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16850549	Eh
Dispersion correction	-0.00553636	Eh
Final Single Point Energy	-458.12920162	Eh
CPCM Dielectric	-0.13626244	Eh
Nuclear Repulsion	292.92392709	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF37_orca
O	-1.337966	0.383332	0.078062
H	-2.173059	0.006936	0.517696
H	-0.981065	-0.293168	-0.625188
H	3.484581	0.556074	0.773215
H	-0.875195	-1.027895	-2.462778
H	2.360973	-0.135074	-1.177596
O	0.449412	0.717480	1.814326
H	1.294679	0.783943	1.315005
O	-3.461476	-0.544864	1.186138
H	-4.168292	0.096310	1.050172
H	0.526161	-0.093188	2.329879
H	-3.318695	-0.546982	2.139814
O	-0.455725	-1.238213	-1.621483
H	0.509806	-1.035545	-1.756654
O	2.701977	0.859048	0.299256
H	2.897117	1.771597	0.057596
O	2.114359	-0.669733	-1.956497
H	2.140037	-0.050283	-2.691171
H	-0.609534	0.509634	0.804990

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	1.039034
O1	H19	1.036817
O1	H2	1.016038
H4	O15	0.963794
H5	O13	0.963310
H6	O17	0.976404
O7	H8	0.983979
O7	H11	0.963778
O9	H12	0.964307
O9	H10	0.963940
O13	H14	0.995789
O15	H16	0.963963
O17	H18	0.961313

Solvation input


CPCM Dielectric	-0.13625518Eh
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	-458.16851995	Eh
Nuclear Repulsion	293.02408868	Eh
Electronic Energy	-751.19260863	Eh
One Electron Energy	-1203.96877025	Eh
Two Electron Energy	452.77616162	Eh
Potential Energy	-913.39906715	Eh
Kinetic Energy	455.23054720	Eh
Virial Ratio	2.00645381

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.87793	-0.41887	0.45907
y	1.32806	0.23508	1.56314
z	0.58448	0.35344	0.93792
μ [Debye]			4.77821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16851995	Eh
Dispersion correction	-0.00553943	Eh
Final Single Point Energy	-458.12922279	Eh
CPCM Dielectric	-0.13625518	Eh
Nuclear Repulsion	293.02408868	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF37_orca
O	-1.335990	0.390599	0.078601
H	-2.170589	0.012835	0.515995
H	-0.979274	-0.288852	-0.625241
H	3.482948	0.550836	0.767491
H	-0.880840	-1.031145	-2.457158
H	2.362228	-0.135038	-1.177646
O	0.450991	0.720687	1.818643
H	1.295742	0.785056	1.318062
O	-3.459763	-0.550246	1.180798
H	-4.167967	0.089713	1.047639
H	0.525790	-0.090277	2.333706
H	-3.317311	-0.556988	2.134383
O	-0.458900	-1.232516	-1.615226
H	0.506129	-1.030579	-1.753929
O	2.698941	0.855956	0.297097
H	2.894797	1.767820	0.053731
O	2.112087	-0.670053	-1.954723
H	2.149233	-0.054732	-2.694332
H	-0.610176	0.516335	0.806910

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	1.041294
O1	H19	1.035881
O1	H2	1.015172
H4	O15	0.963865
H5	O13	0.963033
H6	O17	0.976043
O7	H8	0.984037
O7	H11	0.963612
O9	H12	0.964190
O9	H10	0.963759
O13	H14	0.995640
O15	H16	0.963889
O17	H18	0.962819

Solvation input


CPCM Dielectric	-0.13606744Eh
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	-458.16855623	Eh
Nuclear Repulsion	293.13807783	Eh
Electronic Energy	-751.30663406	Eh
One Electron Energy	-1204.20186086	Eh
Two Electron Energy	452.89522680	Eh
Potential Energy	-913.39643024	Eh
Kinetic Energy	455.22787401	Eh
Virial Ratio	2.00645980

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.88631	-0.41331	0.47300
y	1.30880	0.23126	1.54006
z	0.57043	0.34167	0.91209
μ [Debye]			4.70571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16855623	Eh
Dispersion correction	-0.00554171	Eh
Final Single Point Energy	-458.12924158	Eh
CPCM Dielectric	-0.13606744	Eh
Nuclear Repulsion	293.13807783	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF37_orca
O	-1.335990	0.390599	0.078601
H	-2.170589	0.012835	0.515995
H	-0.979274	-0.288852	-0.625241
H	3.482948	0.550836	0.767491
H	-0.880840	-1.031145	-2.457158
H	2.362228	-0.135038	-1.177646
O	0.450991	0.720687	1.818643
H	1.295742	0.785056	1.318062
O	-3.459763	-0.550246	1.180798
H	-4.167967	0.089713	1.047639
H	0.525790	-0.090277	2.333706
H	-3.317311	-0.556988	2.134383
O	-0.458900	-1.232516	-1.615226
H	0.506129	-1.030579	-1.753929
O	2.698941	0.855956	0.297097
H	2.894797	1.767820	0.053731
O	2.112087	-0.670053	-1.954723
H	2.149233	-0.054732	-2.694332
H	-0.610176	0.516335	0.806910

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	1.041294
O1	H19	1.035881
O1	H2	1.015172
H4	O15	0.963865
H5	O13	0.963033
H6	O17	0.976043
O7	H8	0.984037
O7	H11	0.963612
O9	H12	0.964190
O9	H10	0.963759
O13	H14	0.995640
O15	H16	0.963889
O17	H18	0.962819

Solvation input


CPCM Dielectric	-0.13606906Eh
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	-458.16857124	Eh
Nuclear Repulsion	293.13807783	Eh
Electronic Energy	-751.30664907	Eh
One Electron Energy	-1204.20274401	Eh
Two Electron Energy	452.89609494	Eh
Potential Energy	-913.39737999	Eh
Kinetic Energy	455.22880875	Eh
Virial Ratio	2.00645777

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.88631	-0.41328	0.47303
y	1.30880	0.23125	1.54005
z	0.57043	0.34153	0.91195
μ [Debye]			4.70553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16857124	Eh
Dispersion correction	-0.00554171	Eh
Final Single Point Energy	-458.12925659	Eh
CPCM Dielectric	-0.13606906	Eh
Nuclear Repulsion	293.13807783	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