/9H2O/9Agua-solo/basicity/water CONF81

Title:	/9H2O/9Agua-solo/basicity/water CONF81_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497460
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF81_orca
O	-1.852323	-1.368797	0.737191
H	-2.410600	-1.702462	-0.005196
H	-2.303741	-1.621874	1.548978
H	1.230897	1.035660	1.858165
H	-0.136866	1.424360	-2.860878
H	-0.219215	-1.838296	0.662576
O	1.416783	-1.129794	-1.951281
H	1.194105	-1.496663	-1.069579
O	0.749608	1.899880	1.556051
H	-0.165160	1.624003	1.128170
H	2.341495	-0.871713	-1.876063
H	1.279862	2.292112	0.774767
O	0.155538	1.226164	-1.965263
H	0.600249	0.341376	-2.008680
O	1.931027	-0.222590	2.237141
H	1.729101	-0.435498	3.154089
O	0.752828	-1.987627	0.586438
H	0.892858	-2.921510	0.775443
O	-1.357127	1.273265	0.353922
H	-1.587659	0.335394	0.542096
H	-0.979647	1.257675	-0.550666
O	-3.329426	-2.204331	-1.340664
H	-4.239723	-1.950491	-1.161730
H	-3.344850	-3.167930	-1.342657
O	1.893068	2.786601	-0.562005
H	1.633232	3.709566	-0.661624
H	1.319452	2.294177	-1.192728
H	1.515292	-0.936633	1.695745

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	0.986987
O1	H3	0.962717
H4	O9	1.034306
H5	O13	0.962761
H6	O17	0.986390
O7	H11	0.962993
O7	H8	0.980600
O9	H12	1.022458
O9	H10	1.046896
O13	H14	0.991213
O15	H16	0.962755
O15	H28	0.987827
O17	H18	0.963052
O19	H20	0.983949
O19	H21	0.980313
O22	H24	0.963724
O22	H23	0.961817
O25	H26	0.964004
O25	H27	0.984545

Solvation input


CPCM Dielectric	-0.14134275Eh
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	-687.04511679	Eh
Nuclear Repulsion	608.89939573	Eh
Electronic Energy	-1295.94451252	Eh
One Electron Energy	-2146.60970812	Eh
Two Electron Energy	850.66519560	Eh
Potential Energy	-1369.67309958	Eh
Kinetic Energy	682.62798279	Eh
Virial Ratio	2.00647078

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99431	-0.04121	-2.03552
y	-2.65090	0.19261	-2.45829
z	0.12068	0.53252	0.65321
μ [Debye]			8.28064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04511679	Eh
Dispersion correction	-0.01026611	Eh
Final Single Point Energy	-686.97698071	Eh
CPCM Dielectric	-0.14134275	Eh
Nuclear Repulsion	608.89939573	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF81_orca
O	-1.851173	-1.369674	0.737981
H	-2.407158	-1.705150	-0.006775
H	-2.305031	-1.623119	1.548533
H	1.236761	1.039501	1.859142
H	-0.134497	1.428910	-2.859931
H	-0.218353	-1.837002	0.664711
O	1.412316	-1.130414	-1.950832
H	1.194715	-1.492749	-1.066703
O	0.748607	1.899528	1.556261
H	-0.162613	1.615491	1.126340
H	2.338147	-0.875195	-1.883172
H	1.277474	2.294737	0.775725
O	0.157403	1.228794	-1.964935
H	0.597358	0.341953	-2.008731
O	1.930365	-0.221847	2.240381
H	1.706236	-0.441267	3.151372
O	0.753649	-1.987393	0.587156
H	0.893067	-2.921218	0.776767
O	-1.356411	1.272698	0.351705
H	-1.588840	0.335090	0.539005
H	-0.977837	1.257626	-0.552459
O	-3.328544	-2.204518	-1.338159
H	-4.239798	-1.952605	-1.156368
H	-3.343179	-3.167419	-1.337847
O	1.893769	2.786492	-0.559150
H	1.636752	3.709610	-0.662149
H	1.322419	2.293281	-1.191269
H	1.523430	-0.930097	1.685182

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	0.988092
O1	H3	0.962921
H4	O9	1.034252
H5	O13	0.962429
H6	O17	0.986621
O7	H11	0.962745
O7	H8	0.979960
O9	H12	1.022314
O9	H10	1.046819
O13	H14	0.990942
O15	H16	0.963475
O15	H28	0.987654
O17	H18	0.963026
O19	H20	0.983978
O19	H21	0.980336
O22	H24	0.963012
O22	H23	0.962752
O25	H26	0.963750
O25	H27	0.984516

Solvation input


CPCM Dielectric	-0.14149098Eh
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	-687.04522255	Eh
Nuclear Repulsion	609.00238461	Eh
Electronic Energy	-1296.04760717	Eh
One Electron Energy	-2146.79970032	Eh
Two Electron Energy	850.75209316	Eh
Potential Energy	-1369.67459492	Eh
Kinetic Energy	682.62937237	Eh
Virial Ratio	2.00646888

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99434	-0.04315	-2.03749
y	-2.65319	0.19318	-2.46001
z	0.09785	0.52782	0.62567
μ [Debye]			8.27334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04522255	Eh
Dispersion correction	-0.01027272	Eh
Final Single Point Energy	-686.9770524	Eh
CPCM Dielectric	-0.14149098	Eh
Nuclear Repulsion	609.00238461	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF81_orca
O	-1.846894	-1.374860	0.739401
H	-2.403228	-1.708071	-0.008753
H	-2.305479	-1.627118	1.548042
H	1.228279	1.036917	1.859485
H	-0.128521	1.442213	-2.857372
H	-0.214786	-1.835700	0.666350
O	1.400098	-1.132806	-1.953436
H	1.190345	-1.487879	-1.065368
O	0.748312	1.901197	1.556532
H	-0.164700	1.625739	1.124705
H	2.328817	-0.885745	-1.899867
H	1.282057	2.290438	0.776309
O	0.162526	1.235657	-1.964012
H	0.596820	0.346780	-2.011730
O	1.926536	-0.221033	2.244943
H	1.658118	-0.448699	3.144457
O	0.757576	-1.986013	0.586167
H	0.897921	-2.919041	0.778869
O	-1.352382	1.267520	0.345792
H	-1.580704	0.329569	0.536043
H	-0.972161	1.253325	-0.557951
O	-3.325232	-2.205939	-1.330264
H	-4.237803	-1.958759	-1.141188
H	-3.337543	-3.168049	-1.324314
O	1.897954	2.786717	-0.553528
H	1.646851	3.710789	-0.659116
H	1.327485	2.294340	-1.187029
H	1.528702	-0.917388	1.668684

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	0.990087
O1	H3	0.963242
H4	O9	1.033987
H5	O13	0.962011
H6	O17	0.987173
O7	H11	0.962511
O7	H8	0.979152
O9	H12	1.022321
O9	H10	1.046873
O13	H14	0.990450
O15	H16	0.965922
O15	H28	0.987551
O17	H18	0.963002
O19	H20	0.983910
O19	H21	0.980572
O22	H24	0.962207
O22	H23	0.964175
O25	H26	0.963385
O25	H27	0.984476

Solvation input


CPCM Dielectric	-0.14198596Eh
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	-687.04539360	Eh
Nuclear Repulsion	609.29286238	Eh
Electronic Energy	-1296.33825598	Eh
One Electron Energy	-2147.35041127	Eh
Two Electron Energy	851.01215529	Eh
Potential Energy	-1369.67502843	Eh
Kinetic Energy	682.62963483	Eh
Virial Ratio	2.00646875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01631	-0.04634	-2.06265
y	-2.64484	0.19319	-2.45165
z	0.06912	0.51781	0.58693
μ [Debye]			8.27924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0453936	Eh
Dispersion correction	-0.0102895	Eh
Final Single Point Energy	-686.97709712	Eh
CPCM Dielectric	-0.14198596	Eh
Nuclear Repulsion	609.29286238	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF81_orca
O	-1.845560	-1.375506	0.739324
H	-2.403469	-1.708218	-0.007604
H	-2.303062	-1.627341	1.548578
H	1.231691	1.040447	1.859831
H	-0.127019	1.445114	-2.857182
H	-0.214326	-1.836612	0.663929
O	1.397900	-1.133299	-1.956604
H	1.187134	-1.490198	-1.069186
O	0.746735	1.902010	1.556927
H	-0.163739	1.620654	1.123794
H	2.326929	-0.887663	-1.902393
H	1.279192	2.295487	0.777550
O	0.164050	1.237396	-1.963917
H	0.597503	0.348032	-2.012365
O	1.922057	-0.222561	2.244952
H	1.655917	-0.446585	3.144520
O	0.758303	-1.985073	0.583753
H	0.900594	-2.917548	0.777892
O	-1.352130	1.267182	0.344512
H	-1.581203	0.329246	0.533699
H	-0.970742	1.253765	-0.558837
O	-3.324276	-2.207072	-1.327361
H	-4.236384	-1.960246	-1.137947
H	-3.336041	-3.169648	-1.321331
O	1.900015	2.785872	-0.551984
H	1.651275	3.710676	-0.657956
H	1.328897	2.294890	-1.186077
H	1.518707	-0.919090	1.673353

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	0.989879
O1	H3	0.963131
H4	O9	1.034033
H5	O13	0.962180
H6	O17	0.987156
O7	H11	0.962482
O7	H8	0.979444
O9	H12	1.022626
O9	H10	1.046770
O13	H14	0.990554
O15	H16	0.964489
O15	H28	0.987203
O17	H18	0.963040
O19	H20	0.983865
O19	H21	0.980651
O22	H24	0.962667
O22	H23	0.963712
O25	H26	0.963517
O25	H27	0.984537

Solvation input


CPCM Dielectric	-0.14200045Eh
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	-687.04542152	Eh
Nuclear Repulsion	609.36616285	Eh
Electronic Energy	-1296.41158437	Eh
One Electron Energy	-2147.49773500	Eh
Two Electron Energy	851.08615063	Eh
Potential Energy	-1369.67795932	Eh
Kinetic Energy	682.63253781	Eh
Virial Ratio	2.00646451

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01272	-0.04692	-2.05964
y	-2.64099	0.19325	-2.44774
z	0.07426	0.51617	0.59043
μ [Debye]			8.26854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04542152	Eh
Dispersion correction	-0.01029072	Eh
Final Single Point Energy	-686.97710667	Eh
CPCM Dielectric	-0.14200045	Eh
Nuclear Repulsion	609.36616285	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF81_orca
O	-1.845560	-1.375506	0.739324
H	-2.403469	-1.708218	-0.007604
H	-2.303062	-1.627341	1.548578
H	1.231691	1.040447	1.859831
H	-0.127019	1.445114	-2.857182
H	-0.214326	-1.836612	0.663929
O	1.397900	-1.133299	-1.956604
H	1.187134	-1.490198	-1.069186
O	0.746735	1.902010	1.556927
H	-0.163739	1.620654	1.123794
H	2.326929	-0.887663	-1.902393
H	1.279192	2.295487	0.777550
O	0.164050	1.237396	-1.963917
H	0.597503	0.348032	-2.012365
O	1.922057	-0.222561	2.244952
H	1.655917	-0.446585	3.144520
O	0.758303	-1.985073	0.583753
H	0.900594	-2.917548	0.777892
O	-1.352130	1.267182	0.344512
H	-1.581203	0.329246	0.533699
H	-0.970742	1.253765	-0.558837
O	-3.324276	-2.207072	-1.327361
H	-4.236384	-1.960246	-1.137947
H	-3.336041	-3.169648	-1.321331
O	1.900015	2.785872	-0.551984
H	1.651275	3.710676	-0.657956
H	1.328897	2.294890	-1.186077
H	1.518707	-0.919090	1.673353

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	0.989879
O1	H3	0.963131
H4	O9	1.034033
H5	O13	0.962180
H6	O17	0.987156
O7	H11	0.962482
O7	H8	0.979444
O9	H12	1.022626
O9	H10	1.046770
O13	H14	0.990554
O15	H16	0.964489
O15	H28	0.987203
O17	H18	0.963040
O19	H20	0.983865
O19	H21	0.980651
O22	H24	0.962667
O22	H23	0.963712
O25	H26	0.963517
O25	H27	0.984537

Solvation input


CPCM Dielectric	-0.14199241Eh
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	-687.04543648	Eh
Nuclear Repulsion	609.36616285	Eh
Electronic Energy	-1296.41159933	Eh
One Electron Energy	-2147.49790475	Eh
Two Electron Energy	851.08630542	Eh
Potential Energy	-1369.67807161	Eh
Kinetic Energy	682.63263513	Eh
Virial Ratio	2.00646439

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01272	-0.04722	-2.05994
y	-2.64099	0.19309	-2.44790
z	0.07426	0.51529	0.58955
μ [Debye]			8.26891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04543648	Eh
Dispersion correction	-0.01029072	Eh
Final Single Point Energy	-686.97712163	Eh
CPCM Dielectric	-0.14199241	Eh
Nuclear Repulsion	609.36616285	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