/15H2O/14H2OH3O/water CONF190

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF190_orca
O	-1.291830	2.368108	1.697476
H	3.693313	-2.345683	-1.180627
H	-2.359255	-1.051607	-1.282590
O	-1.266026	-2.285574	-1.730904
H	-1.457849	-2.823831	-2.505627
O	1.524564	2.139078	1.755616
H	0.580638	2.367661	1.831136
H	-1.137888	-2.912776	-0.980812
H	1.503140	1.175995	1.609278
O	2.850025	-2.762209	-1.385467
H	2.258822	-2.015802	-1.597520
O	-2.861156	-0.304864	-0.882868
H	-3.787815	-0.562343	-0.894336
O	-0.854467	-3.850471	0.444035
H	-0.937471	-4.794863	0.275382
H	-2.149804	-0.365543	0.746194
O	0.434400	1.801311	-2.079276
H	-0.492465	1.987882	-1.667356
H	1.152521	2.339753	-1.497199
O	0.967558	-0.533747	1.091523
H	0.001363	-0.522207	1.290764
H	1.274371	-1.437378	1.289616
O	-1.688844	-0.351439	1.610825
H	-1.947927	-1.189097	2.058983
H	0.624045	0.810449	-1.945676
O	0.948092	-0.668608	-1.585785
H	0.163522	-1.235239	-1.753645
H	0.979399	-0.597187	-0.596252
O	-2.289953	-2.817159	2.570595
H	-1.770743	-2.984666	3.363307
H	-1.798961	-3.263437	1.851356
O	2.080568	3.018355	-0.713762
H	1.908578	2.727914	0.219676
H	1.863109	3.979036	-0.744992
O	1.468867	5.665027	-0.849888
H	2.192764	6.128495	-0.414987
H	1.559919	5.899352	-1.780030
O	-1.836869	2.241311	-1.039773
H	-1.667792	2.396553	-0.087712
H	-2.281454	1.369056	-1.063479
O	1.695030	-3.237832	1.012956
H	2.238199	-3.801402	1.572880
H	-1.873268	2.865261	2.281494
H	2.176271	-3.148437	0.155893
H	-1.499871	1.425558	1.855154
H	0.093906	-3.703602	0.675283

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	H45	0.978031
O1	H43	0.962449
H2	O10	0.962594
H3	O12	0.984534
O4	H8	0.986124
O4	H5	0.962659
O6	H9	0.974373
O6	H7	0.974141
O10	H11	0.975505
O12	H13	0.961834
O14	H46	0.987146
O14	H15	0.962917
H16	O23	0.979934
O17	H19	1.069781
O17	H25	1.017655
O17	H18	1.031293
O20	H22	0.974640
O20	H21	0.986592
O23	H24	0.984703
O26	H27	0.982241
O26	H28	0.992601
O29	H31	0.978541
O29	H30	0.962304
O32	H33	0.992594
O32	H34	0.985480
O35	H37	0.963516
O35	H36	0.963311
O38	H39	0.979340
O38	H40	0.979309
O41	H44	0.986986
O41	H42	0.962371

Solvation input


CPCM Dielectric	-0.16329902Eh
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	-1144.80018455	Eh
Nuclear Repulsion	1458.79310192	Eh
Electronic Energy	-2603.59328647	Eh
One Electron Energy	-4468.96558766	Eh
Two Electron Energy	1865.37230119	Eh
Potential Energy	-2282.24100340	Eh
Kinetic Energy	1137.44081886	Eh
Virial Ratio	2.00647011

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53952	0.02676	-0.51276
y	-3.44378	0.37687	-3.06690
z	1.04371	-0.82045	0.22327
μ [Debye]			7.92400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80018455	Eh
Dispersion correction	-0.02062145	Eh
Final Single Point Energy	-1144.67381365	Eh
CPCM Dielectric	-0.16329902	Eh
Nuclear Repulsion	1458.79310192	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF190_orca
O	-1.292683	2.369597	1.695601
H	3.693488	-2.351848	-1.181803
H	-2.358197	-1.051511	-1.282192
O	-1.265467	-2.284988	-1.731220
H	-1.456688	-2.822445	-2.506679
O	1.523695	2.138883	1.756894
H	0.579597	2.367476	1.831229
H	-1.140084	-2.912711	-0.981037
H	1.502647	1.175788	1.610025
O	2.847338	-2.763585	-1.385444
H	2.259869	-2.013784	-1.596710
O	-2.859876	-0.305173	-0.881420
H	-3.787705	-0.560659	-0.897566
O	-0.856828	-3.850931	0.443745
H	-0.939668	-4.795680	0.276193
H	-2.149546	-0.364482	0.747566
O	0.435234	1.801781	-2.079561
H	-0.492569	1.987404	-1.668960
H	1.151868	2.340365	-1.495616
O	0.968729	-0.533998	1.090972
H	0.002820	-0.518781	1.292560
H	1.272628	-1.438563	1.290085
O	-1.686852	-0.350413	1.611270
H	-1.946392	-1.187788	2.060079
H	0.625716	0.811072	-1.945939
O	0.948536	-0.668647	-1.586046
H	0.164039	-1.235394	-1.754237
H	0.980727	-0.598963	-0.596368
O	-2.285467	-2.816464	2.575820
H	-1.750417	-2.980841	3.358291
H	-1.808923	-3.268459	1.849604
O	2.080965	3.017487	-0.712648
H	1.906993	2.727236	0.220461
H	1.863404	3.978180	-0.745166
O	1.466086	5.663953	-0.847979
H	2.188597	6.129213	-0.414510
H	1.558739	5.899684	-1.776697
O	-1.836304	2.240992	-1.041785
H	-1.668143	2.396697	-0.089543
H	-2.279976	1.368104	-1.065125
O	1.692864	-3.238612	1.013509
H	2.234573	-3.803554	1.573509
H	-1.874398	2.866477	2.279652
H	2.176656	-3.146959	0.157984
H	-1.500118	1.426862	1.853530
H	0.091770	-3.702867	0.674515

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	H45	0.978121
O1	H43	0.962496
H2	O10	0.962791
H3	O12	0.984541
O4	H8	0.986170
O4	H5	0.962685
O6	H9	0.974457
O6	H7	0.974218
O10	H11	0.975682
O12	H13	0.962497
O14	H46	0.987429
O14	H15	0.963061
H16	O23	0.979933
O17	H19	1.069873
O17	H25	1.017665
O17	H18	1.031440
O20	H22	0.974802
O20	H21	0.986838
O23	H24	0.984879
O26	H27	0.982306
O26	H28	0.992650
O29	H31	0.979175
O29	H30	0.962060
O32	H33	0.992575
O32	H34	0.985556
O35	H37	0.962637
O35	H36	0.962489
O38	H39	0.979432
O38	H40	0.979450
O41	H44	0.987106
O41	H42	0.962397

Solvation input


CPCM Dielectric	-0.16334520Eh
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	-1144.80020938	Eh
Nuclear Repulsion	1458.85922305	Eh
Electronic Energy	-2603.65943244	Eh
One Electron Energy	-4469.09789217	Eh
Two Electron Energy	1865.43845974	Eh
Potential Energy	-2282.23765981	Eh
Kinetic Energy	1137.43745042	Eh
Virial Ratio	2.00647311

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53955	0.02423	-0.51531
y	-3.44021	0.37710	-3.06311
z	1.02741	-0.82003	0.20738
μ [Debye]			7.91279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80020938	Eh
Dispersion correction	-0.02062244	Eh
Final Single Point Energy	-1144.67382828	Eh
CPCM Dielectric	-0.1633452	Eh
Nuclear Repulsion	1458.85922305	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF190_orca
O	-1.292683	2.369597	1.695601
H	3.693488	-2.351848	-1.181803
H	-2.358197	-1.051511	-1.282192
O	-1.265467	-2.284988	-1.731220
H	-1.456688	-2.822445	-2.506679
O	1.523695	2.138883	1.756894
H	0.579597	2.367476	1.831229
H	-1.140084	-2.912711	-0.981037
H	1.502647	1.175788	1.610025
O	2.847338	-2.763585	-1.385444
H	2.259869	-2.013784	-1.596710
O	-2.859876	-0.305173	-0.881420
H	-3.787705	-0.560659	-0.897566
O	-0.856828	-3.850931	0.443745
H	-0.939668	-4.795680	0.276193
H	-2.149546	-0.364482	0.747566
O	0.435234	1.801781	-2.079561
H	-0.492569	1.987404	-1.668960
H	1.151868	2.340365	-1.495616
O	0.968729	-0.533998	1.090972
H	0.002820	-0.518781	1.292560
H	1.272628	-1.438563	1.290085
O	-1.686852	-0.350413	1.611270
H	-1.946392	-1.187788	2.060079
H	0.625716	0.811072	-1.945939
O	0.948536	-0.668647	-1.586046
H	0.164039	-1.235394	-1.754237
H	0.980727	-0.598963	-0.596368
O	-2.285467	-2.816464	2.575820
H	-1.750417	-2.980841	3.358291
H	-1.808923	-3.268459	1.849604
O	2.080965	3.017487	-0.712648
H	1.906993	2.727236	0.220461
H	1.863404	3.978180	-0.745166
O	1.466086	5.663953	-0.847979
H	2.188597	6.129213	-0.414510
H	1.558739	5.899684	-1.776697
O	-1.836304	2.240992	-1.041785
H	-1.668143	2.396697	-0.089543
H	-2.279976	1.368104	-1.065125
O	1.692864	-3.238612	1.013509
H	2.234573	-3.803554	1.573509
H	-1.874398	2.866477	2.279652
H	2.176656	-3.146959	0.157984
H	-1.500118	1.426862	1.853530
H	0.091770	-3.702867	0.674515

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	H45	0.978121
O1	H43	0.962496
H2	O10	0.962791
H3	O12	0.984541
O4	H8	0.986170
O4	H5	0.962685
O6	H9	0.974457
O6	H7	0.974218
O10	H11	0.975682
O12	H13	0.962497
O14	H46	0.987429
O14	H15	0.963061
H16	O23	0.979933
O17	H19	1.069873
O17	H25	1.017665
O17	H18	1.031440
O20	H22	0.974802
O20	H21	0.986838
O23	H24	0.984879
O26	H27	0.982306
O26	H28	0.992650
O29	H31	0.979175
O29	H30	0.962060
O32	H33	0.992575
O32	H34	0.985556
O35	H37	0.962637
O35	H36	0.962489
O38	H39	0.979432
O38	H40	0.979450
O41	H44	0.987106
O41	H42	0.962397

Solvation input


CPCM Dielectric	-0.16334572Eh
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	-1144.80022325	Eh
Nuclear Repulsion	1458.85922305	Eh
Electronic Energy	-2603.65944631	Eh
One Electron Energy	-4469.09863515	Eh
Two Electron Energy	1865.43918884	Eh
Potential Energy	-2282.23863373	Eh
Kinetic Energy	1137.43841048	Eh
Virial Ratio	2.00647227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53955	0.02424	-0.51531
y	-3.44021	0.37712	-3.06309
z	1.02741	-0.82002	0.20739
μ [Debye]			7.91273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80022325	Eh
Dispersion correction	-0.02062244	Eh
Final Single Point Energy	-1144.67384215	Eh
CPCM Dielectric	-0.16334572	Eh
Nuclear Repulsion	1458.85922305	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF190_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497019
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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