/9H2O/9Agua-solo/basicity/water CONF51

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF51_orca
O	-2.199301	-1.281502	0.517482
H	-2.874167	-1.949493	0.677246
H	-2.378917	-0.924355	-0.388648
H	0.619490	1.171865	1.290187
H	1.835419	-1.019823	-2.633763
H	-0.458308	-1.808060	0.584128
O	3.618003	0.155052	-0.249726
H	4.199108	-0.597584	-0.102897
O	-0.081487	1.820684	0.912846
H	-0.998282	1.537239	1.317034
H	3.068584	0.199023	0.551925
H	-0.123008	1.646465	-0.091505
O	1.557596	-0.733893	-1.757716
H	2.371934	-0.416429	-1.299824
O	1.605625	0.109958	1.732460
H	1.674293	0.032972	2.690953
O	0.498545	-2.007147	0.602951
H	0.811930	-1.786376	-0.289590
O	-2.258465	1.026780	1.871184
H	-2.331686	0.136884	1.445950
H	-2.982979	1.541842	1.501156
O	-2.575116	-0.131755	-1.869458
H	-1.767505	0.415983	-1.873652
H	-2.436406	-0.781036	-2.564939
O	-0.183759	1.248435	-1.586780
H	0.076438	1.970795	-2.169686
H	0.487732	0.526439	-1.721186
H	1.191461	-0.737658	1.403748

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	0.962902
O1	H3	0.990398
H4	O9	1.026996
H5	O13	0.962497
H6	O17	0.977526
O7	H11	0.972851
O7	H8	0.962134
O9	H10	1.041260
O9	H12	1.020195
O13	H14	0.986709
O15	H16	0.964029
O15	H28	0.999018
O17	H18	0.971380
O19	H21	0.962876
O19	H20	0.988989
O22	H23	0.975843
O22	H24	0.961509
O25	H26	0.963995
O25	H27	0.995110

Solvation input


CPCM Dielectric	-0.14077603Eh
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	-687.05082692	Eh
Nuclear Repulsion	630.00220815	Eh
Electronic Energy	-1317.05303507	Eh
One Electron Energy	-2187.47352133	Eh
Two Electron Energy	870.42048626	Eh
Potential Energy	-1369.66656316	Eh
Kinetic Energy	682.61573624	Eh
Virial Ratio	2.00649720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.01976	-0.11407	-0.09430
y	-1.05676	0.74210	-0.31466
z	-1.68678	0.29443	-1.39235
μ [Debye]			3.63623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05082692	Eh
Dispersion correction	-0.0112377	Eh
Final Single Point Energy	-686.97923344	Eh
CPCM Dielectric	-0.14077603	Eh
Nuclear Repulsion	630.00220815	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF51_orca
O	-2.199463	-1.281342	0.517620
H	-2.874370	-1.949031	0.678113
H	-2.378342	-0.925074	-0.389407
H	0.618616	1.171884	1.292158
H	1.834270	-1.018151	-2.634884
H	-0.458722	-1.807947	0.584523
O	3.618291	0.154778	-0.250937
H	4.197050	-0.599875	-0.103605
O	-0.081181	1.821742	0.914253
H	-0.998989	1.537789	1.316404
H	3.069755	0.200717	0.552071
H	-0.121028	1.647939	-0.090274
O	1.556326	-0.732892	-1.758522
H	2.371852	-0.420945	-1.298193
O	1.606095	0.109644	1.731579
H	1.676410	0.032708	2.689960
O	0.498256	-2.007140	0.602695
H	0.810428	-1.785447	-0.290177
O	-2.258033	1.026077	1.872889
H	-2.332487	0.137179	1.445078
H	-2.982107	1.544104	1.503258
O	-2.574617	-0.134346	-1.872684
H	-1.767658	0.415798	-1.876293
H	-2.430012	-0.786056	-2.565491
O	-0.184318	1.249785	-1.585272
H	0.073996	1.972111	-2.169072
H	0.487585	0.528379	-1.720110
H	1.189163	-0.737117	1.404202

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	0.962843
O1	H3	0.990769
H4	O9	1.027056
H5	O13	0.962619
H6	O17	0.977658
O7	H11	0.973563
O7	H8	0.962377
O9	H10	1.041502
O9	H12	1.020230
O13	H14	0.987065
O15	H16	0.964032
O15	H28	0.999006
O17	H18	0.971504
O19	H21	0.963982
O19	H20	0.989295
O22	H23	0.976655
O22	H24	0.962090
O25	H26	0.964004
O25	H27	0.995018

Solvation input


CPCM Dielectric	-0.14090944Eh
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	-687.05080550	Eh
Nuclear Repulsion	629.91518125	Eh
Electronic Energy	-1316.96598675	Eh
One Electron Energy	-2187.29993212	Eh
Two Electron Energy	870.33394537	Eh
Potential Energy	-1369.65456350	Eh
Kinetic Energy	682.60375800	Eh
Virial Ratio	2.00651483

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.02049	-0.11442	-0.09393
y	-1.05600	0.74241	-0.31359
z	-1.68261	0.29577	-1.38684
μ [Debye]			3.62193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0508055	Eh
Dispersion correction	-0.01123559	Eh
Final Single Point Energy	-686.97921259	Eh
CPCM Dielectric	-0.14090944	Eh
Nuclear Repulsion	629.91518125	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF51_orca
O	-2.200623	-1.279604	0.517320
H	-2.874895	-1.947486	0.679374
H	-2.379068	-0.925183	-0.390835
H	0.620493	1.174423	1.292067
H	1.831561	-1.016178	-2.634902
H	-0.460712	-1.806305	0.584324
O	3.618830	0.152575	-0.252389
H	4.193648	-0.605581	-0.105687
O	-0.080936	1.824162	0.916878
H	-0.997131	1.538890	1.322722
H	3.070458	0.198679	0.551640
H	-0.124467	1.649676	-0.087458
O	1.554338	-0.732116	-1.757759
H	2.369880	-0.416160	-1.299423
O	1.606575	0.109747	1.730803
H	1.677859	0.031856	2.689031
O	0.496243	-2.006202	0.603104
H	0.807811	-1.784769	-0.290203
O	-2.258030	1.026151	1.875265
H	-2.332009	0.137328	1.446227
H	-2.980282	1.546580	1.502715
O	-2.572060	-0.140663	-1.879509
H	-1.766405	0.412874	-1.881210
H	-2.417053	-0.796099	-2.567553
O	-0.185553	1.251865	-1.582629
H	0.071539	1.974346	-2.166780
H	0.485686	0.530091	-1.718309
H	1.191067	-0.737669	1.403074

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	0.962793
O1	H3	0.991061
H4	O9	1.027098
H5	O13	0.962769
H6	O17	0.977791
O7	H11	0.974320
O7	H8	0.962672
O9	H10	1.041875
O9	H12	1.020309
O13	H14	0.987425
O15	H16	0.964028
O15	H28	0.999083
O17	H18	0.971650
O19	H21	0.965033
O19	H20	0.989724
O22	H23	0.977490
O22	H24	0.962823
O25	H26	0.964006
O25	H27	0.994952

Solvation input


CPCM Dielectric	-0.14105000Eh
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	-687.05082623	Eh
Nuclear Repulsion	629.82080169	Eh
Electronic Energy	-1316.87162792	Eh
One Electron Energy	-2187.11006799	Eh
Two Electron Energy	870.23844007	Eh
Potential Energy	-1369.64438787	Eh
Kinetic Energy	682.59356164	Eh
Virial Ratio	2.00652990

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.02710	-0.11574	-0.08864
y	-1.05503	0.74351	-0.31152
z	-1.68121	0.29781	-1.38340
μ [Debye]			3.61140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05082623	Eh
Dispersion correction	-0.01123414	Eh
Final Single Point Energy	-686.97922296	Eh
CPCM Dielectric	-0.14105	Eh
Nuclear Repulsion	629.82080169	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF51_orca
O	-2.200623	-1.279604	0.517320
H	-2.874895	-1.947486	0.679374
H	-2.379068	-0.925183	-0.390835
H	0.620493	1.174423	1.292067
H	1.831561	-1.016178	-2.634902
H	-0.460712	-1.806305	0.584324
O	3.618830	0.152575	-0.252389
H	4.193648	-0.605581	-0.105687
O	-0.080936	1.824162	0.916878
H	-0.997131	1.538890	1.322722
H	3.070458	0.198679	0.551640
H	-0.124467	1.649676	-0.087458
O	1.554338	-0.732116	-1.757759
H	2.369880	-0.416160	-1.299423
O	1.606575	0.109747	1.730803
H	1.677859	0.031856	2.689031
O	0.496243	-2.006202	0.603104
H	0.807811	-1.784769	-0.290203
O	-2.258030	1.026151	1.875265
H	-2.332009	0.137328	1.446227
H	-2.980282	1.546580	1.502715
O	-2.572060	-0.140663	-1.879509
H	-1.766405	0.412874	-1.881210
H	-2.417053	-0.796099	-2.567553
O	-0.185553	1.251865	-1.582629
H	0.071539	1.974346	-2.166780
H	0.485686	0.530091	-1.718309
H	1.191067	-0.737669	1.403074

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	0.962793
O1	H3	0.991061
H4	O9	1.027098
H5	O13	0.962769
H6	O17	0.977791
O7	H11	0.974320
O7	H8	0.962672
O9	H10	1.041875
O9	H12	1.020309
O13	H14	0.987425
O15	H16	0.964028
O15	H28	0.999083
O17	H18	0.971650
O19	H21	0.965033
O19	H20	0.989724
O22	H23	0.977490
O22	H24	0.962823
O25	H26	0.964006
O25	H27	0.994952

Solvation input


CPCM Dielectric	-0.14104915Eh
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	-687.05085593	Eh
Nuclear Repulsion	629.82080169	Eh
Electronic Energy	-1316.87165762	Eh
One Electron Energy	-2187.11174952	Eh
Two Electron Energy	870.24009190	Eh
Potential Energy	-1369.64645498	Eh
Kinetic Energy	682.59559905	Eh
Virial Ratio	2.00652693

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.02710	-0.11575	-0.08865
y	-1.05503	0.74351	-0.31152
z	-1.68121	0.29794	-1.38327
μ [Debye]			3.61108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.05085593	Eh
Dispersion correction	-0.01123414	Eh
Final Single Point Energy	-686.97925266	Eh
CPCM Dielectric	-0.14104915	Eh
Nuclear Repulsion	629.82080169	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF51_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497436
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

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