/9H2O/9Agua-solo/basicity/water CONF171

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF171_orca
O	-1.608308	-5.122145	1.163408
H	-1.129863	-5.698444	1.765965
H	-1.913711	-5.709035	0.465187
H	0.118662	-2.202580	0.697211
H	1.110405	-3.907457	0.353376
H	-2.056519	2.661489	-0.704805
O	0.932816	2.916069	0.950215
H	0.859659	3.306796	1.826744
O	0.004304	-1.276985	1.141576
H	-0.935185	-0.915585	0.926996
H	0.019054	2.737362	0.660848
H	0.697400	-0.620757	0.739748
O	0.266936	-3.541352	0.065456
H	-0.418758	-4.135113	0.461029
O	1.741630	3.760500	-1.645677
H	2.688617	3.614110	-1.725692
O	-1.418938	2.030970	-0.353783
H	-0.842571	1.785441	-1.111696
O	-2.280304	-0.328187	0.589455
H	-2.738946	-0.160333	1.420789
H	-2.054992	0.565248	0.233775
O	0.513841	1.387166	-2.162243
H	0.986924	2.250062	-2.132295
H	0.396966	1.169870	-3.092500
O	1.683233	0.328688	0.165733
H	1.541083	1.186684	0.612832
H	1.380551	0.505782	-0.745541
H	1.560070	3.659459	-0.695112

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	0.961304
O1	H3	0.961885
H4	O9	1.033085
H5	O13	0.963520
H6	O17	0.962954
O7	H8	0.962457
O7	H11	0.975003
O9	H10	1.029220
O9	H12	1.035608
O13	H14	0.989549
O15	H28	0.973009
O15	H16	0.961570
O17	H18	0.983319
O19	H21	0.987674
O19	H20	0.964180
O22	H23	0.984527
O22	H24	0.962422
O25	H27	0.976422
O25	H26	0.977886

Solvation input


CPCM Dielectric	-0.13500326Eh
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	-687.03753767	Eh
Nuclear Repulsion	580.07821629	Eh
Electronic Energy	-1267.11575396	Eh
One Electron Energy	-2089.66250744	Eh
Two Electron Energy	822.54675348	Eh
Potential Energy	-1369.66802191	Eh
Kinetic Energy	682.63048424	Eh
Virial Ratio	2.00645599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31704	-0.23017	-0.54721
y	-0.19327	-0.80842	-1.00169
z	0.11425	0.40873	0.52298
μ [Debye]			3.19129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03753767	Eh
Dispersion correction	-0.00980288	Eh
Final Single Point Energy	-686.97117989	Eh
CPCM Dielectric	-0.13500326	Eh
Nuclear Repulsion	580.07821629	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF171_orca
O	-1.606368	-5.121446	1.162524
H	-1.134763	-5.700957	1.769773
H	-1.917173	-5.710084	0.466873
H	0.117298	-2.201999	0.696315
H	1.113066	-3.906425	0.351276
H	-2.058288	2.661360	-0.704978
O	0.931341	2.914984	0.950308
H	0.857499	3.306039	1.826512
O	0.006564	-1.276838	1.142532
H	-0.933227	-0.913523	0.932415
H	0.017845	2.737842	0.659066
H	0.698778	-0.621604	0.737848
O	0.268356	-3.541254	0.065598
H	-0.415524	-4.136932	0.460348
O	1.743272	3.761956	-1.644065
H	2.690175	3.609311	-1.722152
O	-1.419856	2.031419	-0.354511
H	-0.843932	1.786264	-1.112821
O	-2.278320	-0.328405	0.590716
H	-2.737763	-0.159007	1.420774
H	-2.055423	0.564495	0.231945
O	0.512651	1.389285	-2.163758
H	0.988889	2.250266	-2.131429
H	0.396401	1.174026	-3.094446
O	1.683691	0.329354	0.164109
H	1.540402	1.187018	0.611519
H	1.379889	0.505771	-0.746813
H	1.558560	3.656826	-0.694482

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	0.962806
O1	H3	0.962821
H4	O9	1.033099
H5	O13	0.963585
H6	O17	0.962937
O7	H8	0.962346
O7	H11	0.975026
O9	H10	1.029249
O9	H12	1.035500
O13	H14	0.989117
O15	H28	0.973077
O15	H16	0.962301
O17	H18	0.983272
O19	H21	0.987760
O19	H20	0.963732
O22	H23	0.984447
O22	H24	0.962305
O25	H27	0.976318
O25	H26	0.977903

Solvation input


CPCM Dielectric	-0.13500760Eh
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	-687.03757198	Eh
Nuclear Repulsion	580.05052552	Eh
Electronic Energy	-1267.08809751	Eh
One Electron Energy	-2089.60980315	Eh
Two Electron Energy	822.52170564	Eh
Potential Energy	-1369.66315183	Eh
Kinetic Energy	682.62557985	Eh
Virial Ratio	2.00646327

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33281	-0.23182	-0.56463
y	-0.20440	-0.80902	-1.01343
z	0.11602	0.41061	0.52663
μ [Debye]			3.23835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03757198	Eh
Dispersion correction	-0.0098023	Eh
Final Single Point Energy	-686.97121055	Eh
CPCM Dielectric	-0.1350076	Eh
Nuclear Repulsion	580.05052552	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF171_orca
O	-1.605800	-5.120646	1.162707
H	-1.139528	-5.703130	1.773181
H	-1.920705	-5.711150	0.469375
H	0.122138	-2.203365	0.704069
H	1.115650	-3.906392	0.347421
H	-2.060987	2.661688	-0.707475
O	0.927742	2.913689	0.949202
H	0.853865	3.304634	1.825360
O	0.007556	-1.275735	1.144186
H	-0.931147	-0.914971	0.925343
H	0.014492	2.735442	0.657734
H	0.701431	-0.622145	0.739950
O	0.269939	-3.540035	0.066140
H	-0.412929	-4.137709	0.458940
O	1.746663	3.761102	-1.639709
H	2.693345	3.602276	-1.715662
O	-1.421520	2.032629	-0.357366
H	-0.845842	1.787649	-1.115872
O	-2.277002	-0.326679	0.592794
H	-2.733570	-0.158063	1.424180
H	-2.054971	0.566521	0.234387
O	0.511867	1.391643	-2.166879
H	0.985651	2.253632	-2.132530
H	0.395204	1.178967	-3.098009
O	1.683723	0.330017	0.161470
H	1.539696	1.188009	0.608150
H	1.379583	0.504844	-0.749468
H	1.559466	3.655065	-0.690618

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	0.964041
O1	H3	0.963623
H4	O9	1.033116
H5	O13	0.963620
H6	O17	0.962917
O7	H8	0.962262
O7	H11	0.975065
O9	H10	1.029177
O9	H12	1.035398
O13	H14	0.988845
O15	H28	0.973170
O15	H16	0.962913
O17	H18	0.983235
O19	H21	0.987704
O19	H20	0.963373
O22	H23	0.984213
O22	H24	0.962208
O25	H27	0.976152
O25	H26	0.977966

Solvation input


CPCM Dielectric	-0.13492121Eh
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	-687.03758418	Eh
Nuclear Repulsion	580.03537876	Eh
Electronic Energy	-1267.07296294	Eh
One Electron Energy	-2089.58670821	Eh
Two Electron Energy	822.51374526	Eh
Potential Energy	-1369.65992125	Eh
Kinetic Energy	682.62233707	Eh
Virial Ratio	2.00646807

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33756	-0.23312	-0.57068
y	-0.22220	-0.81013	-1.03233
z	0.11836	0.41334	0.53170
μ [Debye]			3.28874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03758418	Eh
Dispersion correction	-0.00980161	Eh
Final Single Point Energy	-686.97121418	Eh
CPCM Dielectric	-0.13492121	Eh
Nuclear Repulsion	580.03537876	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF171_orca
O	-1.605800	-5.120646	1.162707
H	-1.139528	-5.703130	1.773181
H	-1.920705	-5.711150	0.469375
H	0.122138	-2.203365	0.704069
H	1.115650	-3.906392	0.347421
H	-2.060987	2.661688	-0.707475
O	0.927742	2.913689	0.949202
H	0.853865	3.304634	1.825360
O	0.007556	-1.275735	1.144186
H	-0.931147	-0.914971	0.925343
H	0.014492	2.735442	0.657734
H	0.701431	-0.622145	0.739950
O	0.269939	-3.540035	0.066140
H	-0.412929	-4.137709	0.458940
O	1.746663	3.761102	-1.639709
H	2.693345	3.602276	-1.715662
O	-1.421520	2.032629	-0.357366
H	-0.845842	1.787649	-1.115872
O	-2.277002	-0.326679	0.592794
H	-2.733570	-0.158063	1.424180
H	-2.054971	0.566521	0.234387
O	0.511867	1.391643	-2.166879
H	0.985651	2.253632	-2.132530
H	0.395204	1.178967	-3.098009
O	1.683723	0.330017	0.161470
H	1.539696	1.188009	0.608150
H	1.379583	0.504844	-0.749468
H	1.559466	3.655065	-0.690618

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	0.964041
O1	H3	0.963623
H4	O9	1.033116
H5	O13	0.963620
H6	O17	0.962917
O7	H8	0.962262
O7	H11	0.975065
O9	H10	1.029177
O9	H12	1.035398
O13	H14	0.988845
O15	H28	0.973170
O15	H16	0.962913
O17	H18	0.983235
O19	H21	0.987704
O19	H20	0.963373
O22	H23	0.984213
O22	H24	0.962208
O25	H27	0.976152
O25	H26	0.977966

Solvation input


CPCM Dielectric	-0.13492101Eh
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	-687.03759119	Eh
Nuclear Repulsion	580.03537876	Eh
Electronic Energy	-1267.07296995	Eh
One Electron Energy	-2089.58690188	Eh
Two Electron Energy	822.51393193	Eh
Potential Energy	-1369.66032986	Eh
Kinetic Energy	682.62273867	Eh
Virial Ratio	2.00646749

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33756	-0.23305	-0.57061
y	-0.22220	-0.81005	-1.03225
z	0.11836	0.41341	0.53177
μ [Debye]			3.28859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.03759119	Eh
Dispersion correction	-0.00980161	Eh
Final Single Point Energy	-686.97122119	Eh
CPCM Dielectric	-0.13492101	Eh
Nuclear Repulsion	580.03537876	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF171_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497384
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