/9H2O/9Agua-solo/basicity/gas CONF73

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF73_orca
O	-2.333622	0.720817	-3.262811
H	-2.805608	0.126741	-3.849819
H	-2.901724	1.483659	-3.134298
H	1.094484	1.666366	0.346388
H	2.512730	0.293878	-1.648991
H	-3.013534	-1.359035	2.522058
O	1.569836	-1.107507	1.803793
H	0.919931	-1.580742	1.242127
O	0.105335	1.763797	0.361137
H	-0.254380	1.370792	1.344608
H	2.057040	-1.775025	2.293024
H	-0.229743	1.163921	-0.384321
O	1.993834	-0.047737	-2.389670
H	2.327713	0.374052	-3.184127
O	2.619402	0.906100	0.313711
H	3.381001	1.359928	0.684706
O	-2.454322	-0.894795	1.895915
H	-1.983812	-1.557337	1.367556
O	-0.589886	0.822781	2.477478
H	-1.382200	0.225086	2.358663
H	0.138761	0.243760	2.744185
O	-0.468947	-2.069835	0.220346
H	-0.537895	-1.386137	-0.486457
H	-0.435719	-2.922313	-0.220953
O	-0.478264	0.038959	-1.463524
H	0.379678	-0.000136	-1.959068
H	-1.191775	0.247874	-2.111189
H	2.438241	0.121780	0.877757

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	0.959310
O1	H3	0.959783
H4	O9	0.994045
H5	O13	0.966726
H6	O17	0.959318
O7	H8	0.980712
O7	H11	0.960362
O9	H12	1.013823
O9	H10	1.118509
H10	O19	1.302411
O13	H14	0.959449
O15	H16	0.961057
O15	H28	0.982917
O17	H18	0.969281
O19	H20	0.999559
O19	H21	0.968155
O22	H24	0.960504
O22	H23	0.985783
O25	H27	0.986009
O25	H26	0.991543

Total SCF energy

	Value	Units
Total Energy	-686.93177341	Eh
Nuclear Repulsion	616.30051668	Eh
Electronic Energy	-1303.23229009	Eh
One Electron Energy	-2162.02508347	Eh
Two Electron Energy	858.79279338	Eh
Potential Energy	-1369.63293276	Eh
Kinetic Energy	682.70115935	Eh
Virial Ratio	2.00619688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.48850	-0.27182	0.21668
y	-1.80563	0.69085	-1.11478
z	-0.91495	0.20135	-0.71359
μ [Debye]			3.40914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93177341	Eh
Dispersion correction	-0.01056866	Eh
Final Single Point Energy	-686.86374186	Eh
Nuclear Repulsion	616.30051668	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF73_orca
O	-2.334163	0.719438	-3.263081
H	-2.807272	0.123445	-3.847809
H	-2.900765	1.483926	-3.138041
H	1.094527	1.666521	0.347227
H	2.513113	0.294459	-1.648578
H	-3.014167	-1.359540	2.522112
O	1.572836	-1.108854	1.801869
H	0.918247	-1.581802	1.245289
O	0.105521	1.763635	0.361968
H	-0.254304	1.370957	1.344874
H	2.059439	-1.776209	2.291710
H	-0.229509	1.164356	-0.384049
O	1.994000	-0.047469	-2.389130
H	2.328677	0.372943	-3.183999
O	2.619781	0.906189	0.313583
H	3.381789	1.359869	0.683913
O	-2.455308	-0.894792	1.895882
H	-1.983925	-1.556787	1.367560
O	-0.590886	0.823140	2.477916
H	-1.383051	0.225200	2.359290
H	0.137506	0.244568	2.746671
O	-0.466556	-2.069411	0.219289
H	-0.544755	-1.384651	-0.485439
H	-0.435019	-2.921226	-0.223778
O	-0.477778	0.040409	-1.463698
H	0.380170	0.001426	-1.959231
H	-1.191576	0.248698	-2.111248
H	2.439978	0.121253	0.877150

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	0.959660
O1	H3	0.959747
H4	O9	0.993872
H5	O13	0.966856
H6	O17	0.959415
O7	H8	0.980789
O7	H11	0.960255
O9	H12	1.013865
O9	H10	1.117933
H10	O19	1.302757
O13	H14	0.959464
O15	H16	0.961055
O15	H28	0.982884
O17	H18	0.969311
O19	H20	0.999565
O19	H21	0.968261
O22	H24	0.960673
O22	H23	0.985725
O25	H27	0.986009
O25	H26	0.991538

Total SCF energy

	Value	Units
Total Energy	-686.93172777	Eh
Nuclear Repulsion	616.23369193	Eh
Electronic Energy	-1303.16541970	Eh
One Electron Energy	-2161.89771192	Eh
Two Electron Energy	858.73229223	Eh
Potential Energy	-1369.63192197	Eh
Kinetic Energy	682.70019420	Eh
Virial Ratio	2.00619823

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.47799	-0.27113	0.20685
y	-1.80488	0.69158	-1.11330
z	-0.91038	0.20046	-0.70992
μ [Debye]			3.39709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93172777	Eh
Dispersion correction	-0.01056496	Eh
Final Single Point Energy	-686.86374475	Eh
Nuclear Repulsion	616.23369193	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF73_orca
O	-2.335038	0.718044	-3.263372
H	-2.808822	0.120850	-3.846441
H	-2.900252	1.484067	-3.141389
H	1.094867	1.666522	0.347987
H	2.512963	0.294373	-1.648093
H	-3.015196	-1.359253	2.522519
O	1.572028	-1.109051	1.802315
H	0.919891	-1.581342	1.242261
O	0.105937	1.763788	0.362715
H	-0.254081	1.371039	1.345033
H	2.060146	-1.777188	2.289554
H	-0.229202	1.165174	-0.383854
O	1.993665	-0.047060	-2.388807
H	2.329258	0.372577	-3.183699
O	2.620089	0.905875	0.313750
H	3.382427	1.359019	0.684041
O	-2.456073	-0.894799	1.896268
H	-1.984794	-1.557043	1.368246
O	-0.591257	0.823175	2.478379
H	-1.383443	0.225278	2.359853
H	0.136927	0.244849	2.748204
O	-0.468098	-2.068743	0.219154
H	-0.541085	-1.384508	-0.486470
H	-0.434510	-2.920830	-0.223320
O	-0.478096	0.042127	-1.463497
H	0.379990	0.002150	-1.958851
H	-1.191780	0.249913	-2.111262
H	2.440087	0.120697	0.877001

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	0.959730
O1	H3	0.959759
H4	O9	0.993811
H5	O13	0.966904
H6	O17	0.959441
O7	H8	0.980817
O7	H11	0.960244
O9	H12	1.013914
O9	H10	1.117503
H10	O19	1.303194
O13	H14	0.959464
O15	H16	0.961048
O15	H28	0.982933
O17	H18	0.969267
O19	H20	0.999544
O19	H21	0.968255
O22	H24	0.960710
O22	H23	0.985601
O25	H27	0.985961
O25	H26	0.991607

Total SCF energy

	Value	Units
Total Energy	-686.93172413	Eh
Nuclear Repulsion	616.20693763	Eh
Electronic Energy	-1303.13866176	Eh
One Electron Energy	-2161.84533626	Eh
Two Electron Energy	858.70667450	Eh
Potential Energy	-1369.63165365	Eh
Kinetic Energy	682.69992952	Eh
Virial Ratio	2.00619862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.48903	-0.27258	0.21645
y	-1.80762	0.69259	-1.11504
z	-0.91631	0.20055	-0.71576
μ [Debye]			3.41252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93172413	Eh
Dispersion correction	-0.0105639	Eh
Final Single Point Energy	-686.86374941	Eh
Nuclear Repulsion	616.20693763	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF73_orca
O	-2.335038	0.718044	-3.263372
H	-2.808822	0.120850	-3.846441
H	-2.900252	1.484067	-3.141389
H	1.094867	1.666522	0.347987
H	2.512963	0.294373	-1.648093
H	-3.015196	-1.359253	2.522519
O	1.572028	-1.109051	1.802315
H	0.919891	-1.581342	1.242261
O	0.105937	1.763788	0.362715
H	-0.254081	1.371039	1.345033
H	2.060146	-1.777188	2.289554
H	-0.229202	1.165174	-0.383854
O	1.993665	-0.047060	-2.388807
H	2.329258	0.372577	-3.183699
O	2.620089	0.905875	0.313750
H	3.382427	1.359019	0.684041
O	-2.456073	-0.894799	1.896268
H	-1.984794	-1.557043	1.368246
O	-0.591257	0.823175	2.478379
H	-1.383443	0.225278	2.359853
H	0.136927	0.244849	2.748204
O	-0.468098	-2.068743	0.219154
H	-0.541085	-1.384508	-0.486470
H	-0.434510	-2.920830	-0.223320
O	-0.478096	0.042127	-1.463497
H	0.379990	0.002150	-1.958851
H	-1.191780	0.249913	-2.111262
H	2.440087	0.120697	0.877001

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	0.959730
O1	H3	0.959759
H4	O9	0.993811
H5	O13	0.966904
H6	O17	0.959441
O7	H8	0.980817
O7	H11	0.960244
O9	H12	1.013914
O9	H10	1.117503
H10	O19	1.303194
O13	H14	0.959464
O15	H16	0.961048
O15	H28	0.982933
O17	H18	0.969267
O19	H20	0.999544
O19	H21	0.968255
O22	H24	0.960710
O22	H23	0.985601
O25	H27	0.985961
O25	H26	0.991607

Total SCF energy

	Value	Units
Total Energy	-686.93172150	Eh
Nuclear Repulsion	616.20693763	Eh
Electronic Energy	-1303.13865913	Eh
One Electron Energy	-2161.84517091	Eh
Two Electron Energy	858.70651178	Eh
Potential Energy	-1369.63149057	Eh
Kinetic Energy	682.69976907	Eh
Virial Ratio	2.00619885

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.48903	-0.27265	0.21638
y	-1.80762	0.69261	-1.11501
z	-0.91631	0.20059	-0.71572
μ [Debye]			3.41238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9317215	Eh
Dispersion correction	-0.0105639	Eh
Final Single Point Energy	-686.86374678	Eh
Nuclear Repulsion	616.20693763	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF73_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497649
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results