/9H2O/9Agua-solo/basicity/water CONF124

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF124_orca
O	1.637583	-1.202054	-1.713490
H	1.918703	-0.780139	-2.532589
H	1.920661	-2.147662	-1.785550
H	1.390004	1.200494	0.670013
H	2.211175	-0.326846	-0.372085
H	-1.231708	-1.310241	0.446897
O	-0.984511	-0.806793	-1.243618
H	-1.526826	-1.271976	-1.888812
O	0.636015	1.882043	0.868592
H	0.044516	1.494384	1.604343
H	-0.049389	-1.007788	-1.478273
H	0.002588	1.935190	0.039396
O	2.466311	0.215651	0.412632
H	3.258809	0.695074	0.144020
O	2.353759	-3.775096	-1.908762
H	2.830134	-4.004232	-1.103460
O	-1.329968	-1.511342	1.401567
H	-2.253257	-1.762815	1.504944
O	-1.046236	0.879370	2.506371
H	-0.798945	0.801257	3.434174
H	-1.153006	-0.047749	2.160202
O	-3.073993	2.176468	0.824877
H	-3.130964	3.110441	1.052947
H	-2.539163	1.788524	1.535210
O	-1.036549	1.920011	-1.003849
H	-1.074109	0.962286	-1.220807
H	-1.836686	2.071956	-0.450550
H	3.020332	-3.833917	-2.601523

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	0.989697
O1	H2	0.963309
H4	O9	1.035588
H5	O13	0.987511
H6	O17	0.980557
O7	H11	0.984843
O7	H8	0.962692
O9	H10	1.020529
O9	H12	1.044806
O13	H14	0.964392
O15	H28	0.963170
O15	H16	0.963300
O17	H18	0.962491
O19	H21	0.995381
O19	H20	0.963365
O22	H24	0.970112
O22	H23	0.963103
O25	H26	0.982710
O25	H27	0.984605

Solvation input


CPCM Dielectric	-0.14129022Eh
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	-687.04219968	Eh
Nuclear Repulsion	600.79224485	Eh
Electronic Energy	-1287.83444453	Eh
One Electron Energy	-2130.50020639	Eh
Two Electron Energy	842.66576186	Eh
Potential Energy	-1369.66757204	Eh
Kinetic Energy	682.62537237	Eh
Virial Ratio	2.00647035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.48899	0.62188	2.11087
y	-1.62601	0.11811	-1.50790
z	-0.94814	0.06667	-0.88147
μ [Debye]			6.96403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04219968	Eh
Dispersion correction	-0.01021086	Eh
Final Single Point Energy	-686.97518114	Eh
CPCM Dielectric	-0.14129022	Eh
Nuclear Repulsion	600.79224485	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF124_orca
O	1.636559	-1.202609	-1.713818
H	1.916391	-0.780209	-2.533129
H	1.918303	-2.148453	-1.787777
H	1.388684	1.197631	0.669050
H	2.211843	-0.327701	-0.371276
H	-1.231439	-1.309357	0.445776
O	-0.983246	-0.807252	-1.244534
H	-1.525056	-1.271245	-1.890940
O	0.637129	1.881031	0.869240
H	0.045415	1.494152	1.605263
H	-0.047604	-1.007332	-1.479290
H	0.002610	1.936710	0.041005
O	2.468425	0.216263	0.411771
H	3.256669	0.698355	0.138843
O	2.352397	-3.774726	-1.906566
H	2.828385	-3.999613	-1.100084
O	-1.329664	-1.510984	1.400323
H	-2.253264	-1.761030	1.503744
O	-1.044974	0.879383	2.506691
H	-0.798692	0.799922	3.434601
H	-1.158980	-0.047135	2.160567
O	-3.074447	2.177516	0.825812
H	-3.124328	3.110724	1.055052
H	-2.540923	1.785311	1.534300
O	-1.036463	1.918294	-1.002721
H	-1.071387	0.960575	-1.220458
H	-1.837771	2.068090	-0.450753
H	3.020696	-3.831812	-2.597878

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	0.989682
O1	H2	0.963327
H4	O9	1.035348
H5	O13	0.987367
H6	O17	0.980541
O7	H11	0.985174
O7	H8	0.962647
O9	H10	1.020554
O9	H12	1.044839
O13	H14	0.963447
O15	H28	0.963221
O15	H16	0.963095
O17	H18	0.962422
O19	H21	0.995608
O19	H20	0.963320
O22	H24	0.969757
O22	H23	0.962245
O25	H26	0.982779
O25	H27	0.984481

Solvation input


CPCM Dielectric	-0.14141937Eh
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	-687.04220892	Eh
Nuclear Repulsion	600.86221485	Eh
Electronic Energy	-1287.90442377	Eh
One Electron Energy	-2130.62518531	Eh
Two Electron Energy	842.72076154	Eh
Potential Energy	-1369.67370621	Eh
Kinetic Energy	682.63149729	Eh
Virial Ratio	2.00646134

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.48048	0.62405	2.10453
y	-1.62255	0.11702	-1.50553
z	-0.95297	0.06684	-0.88614
μ [Debye]			6.95214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04220892	Eh
Dispersion correction	-0.01021483	Eh
Final Single Point Energy	-686.97519195	Eh
CPCM Dielectric	-0.14141937	Eh
Nuclear Repulsion	600.86221485	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF124_orca
O	1.636559	-1.202609	-1.713818
H	1.916391	-0.780209	-2.533129
H	1.918303	-2.148453	-1.787777
H	1.388684	1.197631	0.669050
H	2.211843	-0.327701	-0.371276
H	-1.231439	-1.309357	0.445776
O	-0.983246	-0.807252	-1.244534
H	-1.525056	-1.271245	-1.890940
O	0.637129	1.881031	0.869240
H	0.045415	1.494152	1.605263
H	-0.047604	-1.007332	-1.479290
H	0.002610	1.936710	0.041005
O	2.468425	0.216263	0.411771
H	3.256669	0.698355	0.138843
O	2.352397	-3.774726	-1.906566
H	2.828385	-3.999613	-1.100084
O	-1.329664	-1.510984	1.400323
H	-2.253264	-1.761030	1.503744
O	-1.044974	0.879383	2.506691
H	-0.798692	0.799922	3.434601
H	-1.158980	-0.047135	2.160567
O	-3.074447	2.177516	0.825812
H	-3.124328	3.110724	1.055052
H	-2.540923	1.785311	1.534300
O	-1.036463	1.918294	-1.002721
H	-1.071387	0.960575	-1.220458
H	-1.837771	2.068090	-0.450753
H	3.020696	-3.831812	-2.597878

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	0.989682
O1	H2	0.963327
H4	O9	1.035348
H5	O13	0.987367
H6	O17	0.980541
O7	H11	0.985174
O7	H8	0.962647
O9	H10	1.020554
O9	H12	1.044839
O13	H14	0.963447
O15	H28	0.963221
O15	H16	0.963095
O17	H18	0.962422
O19	H21	0.995608
O19	H20	0.963320
O22	H24	0.969757
O22	H23	0.962245
O25	H26	0.982779
O25	H27	0.984481

Solvation input


CPCM Dielectric	-0.14141886Eh
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	-687.04218878	Eh
Nuclear Repulsion	600.86221485	Eh
Electronic Energy	-1287.90440363	Eh
One Electron Energy	-2130.62411610	Eh
Two Electron Energy	842.71971246	Eh
Potential Energy	-1369.67239780	Eh
Kinetic Energy	682.63020902	Eh
Virial Ratio	2.00646321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.48048	0.62420	2.10467
y	-1.62255	0.11684	-1.50571
z	-0.95297	0.06689	-0.88608
μ [Debye]			6.95262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04218878	Eh
Dispersion correction	-0.01021483	Eh
Final Single Point Energy	-686.97517181	Eh
CPCM Dielectric	-0.14141886	Eh
Nuclear Repulsion	600.86221485	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF124_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497333
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 )

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