/15H2O/14H2OH3O/water CONF138

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF138_orca
O	2.228504	0.640749	2.069108
H	-1.044521	1.114802	1.719402
H	-1.913696	-5.233833	1.271385
O	1.559700	-1.815879	1.289696
H	1.822570	-0.909523	1.604411
O	-3.194607	0.617717	-0.855089
H	-3.018371	0.459195	0.100129
H	1.989491	-2.436947	1.886888
H	-4.153457	0.613288	-0.943957
O	-0.275221	1.714739	1.617852
H	-0.654711	2.613976	1.503356
O	-1.668636	-4.733549	2.056456
H	-2.479111	-4.702080	2.574244
O	-2.406483	0.020710	1.670130
H	-2.996784	-0.042048	2.427416
H	4.001737	0.425918	-1.288971
O	0.362045	-0.655830	-2.220072
H	-0.526635	-1.119744	-1.949790
H	0.389360	0.238612	-1.734793
O	2.240630	-2.002663	-1.327997
H	3.052817	-1.457679	-1.472871
H	2.077264	-1.983239	-0.356367
O	4.362396	-0.378806	-1.717412
H	4.350654	-0.171334	-2.658797
H	1.167052	-1.238087	-1.856533
O	-1.136584	-2.243371	1.074630
H	-1.335993	-3.131110	1.447775
H	-0.171215	-2.101140	1.191223
O	-1.427074	4.129005	0.980189
H	-0.698006	4.743562	0.854056
H	-1.647905	3.823193	0.079568
O	0.468403	1.599542	-1.009471
H	0.231138	1.523663	-0.053431
H	-0.240748	2.172715	-1.370000
O	3.191047	1.714673	-0.403285
H	3.588535	2.591226	-0.429603
H	2.282755	1.826195	-0.742306
O	-1.883392	2.929978	-1.501943
H	-2.431417	2.136288	-1.315085
H	-2.234533	3.317458	-2.309424
O	-1.796266	-1.725069	-1.502406
H	-2.384337	-0.952746	-1.379647
H	2.692186	1.003961	1.294094
H	-1.580137	-2.011454	-0.583481
H	1.354435	1.074611	2.032075
H	-1.993507	-0.870018	1.554073

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	H43	0.973432
O1	H45	0.976527
H2	O10	0.980846
H3	O12	0.962640
O4	H5	0.994800
O4	H8	0.962852
O6	H9	0.962970
O6	H7	0.984190
O10	H11	0.982725
O12	H13	0.962270
O14	H46	0.988643
O14	H15	0.962224
H16	O23	0.980417
O17	H19	1.017973
O17	H25	1.057932
O17	H18	1.038278
O20	H22	0.985460
O20	H21	0.988759
O23	H24	0.964048
O26	H27	0.983403
O26	H28	0.982731
O29	H31	0.976425
O29	H30	0.961837
O32	H34	0.980512
O32	H33	0.987960
O35	H37	0.975893
O35	H36	0.962826
O38	H39	0.982441
O38	H40	0.962012
O41	H44	0.986484
O41	H42	0.978458

Solvation input


CPCM Dielectric	-0.16353504Eh
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	-1144.80086035	Eh
Nuclear Repulsion	1464.03667961	Eh
Electronic Energy	-2608.83753996	Eh
One Electron Energy	-4478.96936361	Eh
Two Electron Energy	1870.13182365	Eh
Potential Energy	-2282.23997111	Eh
Kinetic Energy	1137.43911076	Eh
Virial Ratio	2.00647221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.14761	-0.35910	-3.50670
y	1.41500	-0.43589	0.97911
z	0.53038	-0.56739	-0.03701
μ [Debye]			9.25473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80086035	Eh
Dispersion correction	-0.02054606	Eh
Final Single Point Energy	-1144.67416582	Eh
CPCM Dielectric	-0.16353504	Eh
Nuclear Repulsion	1464.03667961	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF138_orca
O	2.227394	0.639550	2.066041
H	-1.046155	1.116108	1.718915
H	-1.913580	-5.236690	1.276121
O	1.561291	-1.817039	1.287261
H	1.822554	-0.911066	1.603781
O	-3.194618	0.617603	-0.855055
H	-3.019159	0.458247	0.100124
H	1.991036	-2.438368	1.884252
H	-4.153393	0.613610	-0.944869
O	-0.276145	1.715035	1.619131
H	-0.654061	2.614968	1.505856
O	-1.668569	-4.731713	2.058519
H	-2.480161	-4.692616	2.574725
O	-2.407040	0.019966	1.669774
H	-2.997128	-0.044766	2.427188
H	4.003452	0.421791	-1.283558
O	0.362901	-0.654156	-2.220438
H	-0.529521	-1.113516	-1.954693
H	0.394009	0.238310	-1.731366
O	2.244092	-1.999468	-1.330095
H	3.055134	-1.451309	-1.470527
H	2.078486	-1.985977	-0.358885
O	4.365948	-0.377942	-1.719242
H	4.346007	-0.169038	-2.658771
H	1.163432	-1.242576	-1.856889
O	-1.136883	-2.244116	1.074492
H	-1.337934	-3.129346	1.451814
H	-0.171731	-2.102223	1.190597
O	-1.427023	4.128227	0.981725
H	-0.696032	4.740342	0.852825
H	-1.650527	3.822588	0.081809
O	0.468526	1.600182	-1.008057
H	0.228510	1.522691	-0.052907
H	-0.241203	2.171574	-1.370340
O	3.191877	1.713533	-0.404906
H	3.586574	2.591324	-0.427729
H	2.283125	1.823553	-0.743372
O	-1.883700	2.930600	-1.500930
H	-2.430481	2.134959	-1.318724
H	-2.232246	3.318353	-2.309508
O	-1.795009	-1.724987	-1.502812
H	-2.385233	-0.954352	-1.379459
H	2.691232	1.006647	1.293048
H	-1.579367	-2.011921	-0.583968
H	1.353162	1.073142	2.031006
H	-1.992491	-0.870087	1.553568

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	H43	0.973357
O1	H45	0.976479
H2	O10	0.980605
H3	O12	0.962901
O4	H5	0.994601
O4	H8	0.962875
O6	H9	0.962981
O6	H7	0.984148
O10	H11	0.982614
O12	H13	0.962642
O14	H46	0.988711
O14	H15	0.962325
H16	O23	0.980202
O17	H19	1.018162
O17	H25	1.057949
O17	H18	1.038291
O20	H22	0.985320
O20	H21	0.988933
O23	H24	0.962680
O26	H27	0.983069
O26	H28	0.982412
O29	H31	0.976329
O29	H30	0.962106
O32	H34	0.980537
O32	H33	0.987889
O35	H37	0.975958
O35	H36	0.962717
O38	H39	0.982453
O38	H40	0.962099
O41	H44	0.986462
O41	H42	0.978498

Solvation input


CPCM Dielectric	-0.16356782Eh
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	-1144.80087899	Eh
Nuclear Repulsion	1464.04682377	Eh
Electronic Energy	-2608.84770275	Eh
One Electron Energy	-4478.97700001	Eh
Two Electron Energy	1870.12929725	Eh
Potential Energy	-2282.24316932	Eh
Kinetic Energy	1137.44229033	Eh
Virial Ratio	2.00646942

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.16944	-0.35937	-3.52881
y	1.40654	-0.43359	0.97294
z	0.54308	-0.56897	-0.02589
μ [Debye]			9.30443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80087899	Eh
Dispersion correction	-0.02054795	Eh
Final Single Point Energy	-1144.67417517	Eh
CPCM Dielectric	-0.16356782	Eh
Nuclear Repulsion	1464.04682377	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF138_orca
O	2.227394	0.639550	2.066041
H	-1.046155	1.116108	1.718915
H	-1.913580	-5.236690	1.276121
O	1.561291	-1.817039	1.287261
H	1.822554	-0.911066	1.603781
O	-3.194618	0.617603	-0.855055
H	-3.019159	0.458247	0.100124
H	1.991036	-2.438368	1.884252
H	-4.153393	0.613610	-0.944869
O	-0.276145	1.715035	1.619131
H	-0.654061	2.614968	1.505856
O	-1.668569	-4.731713	2.058519
H	-2.480161	-4.692616	2.574725
O	-2.407040	0.019966	1.669774
H	-2.997128	-0.044766	2.427188
H	4.003452	0.421791	-1.283558
O	0.362901	-0.654156	-2.220438
H	-0.529521	-1.113516	-1.954693
H	0.394009	0.238310	-1.731366
O	2.244092	-1.999468	-1.330095
H	3.055134	-1.451309	-1.470527
H	2.078486	-1.985977	-0.358885
O	4.365948	-0.377942	-1.719242
H	4.346007	-0.169038	-2.658771
H	1.163432	-1.242576	-1.856889
O	-1.136883	-2.244116	1.074492
H	-1.337934	-3.129346	1.451814
H	-0.171731	-2.102223	1.190597
O	-1.427023	4.128227	0.981725
H	-0.696032	4.740342	0.852825
H	-1.650527	3.822588	0.081809
O	0.468526	1.600182	-1.008057
H	0.228510	1.522691	-0.052907
H	-0.241203	2.171574	-1.370340
O	3.191877	1.713533	-0.404906
H	3.586574	2.591324	-0.427729
H	2.283125	1.823553	-0.743372
O	-1.883700	2.930600	-1.500930
H	-2.430481	2.134959	-1.318724
H	-2.232246	3.318353	-2.309508
O	-1.795009	-1.724987	-1.502812
H	-2.385233	-0.954352	-1.379459
H	2.691232	1.006647	1.293048
H	-1.579367	-2.011921	-0.583968
H	1.353162	1.073142	2.031006
H	-1.992491	-0.870087	1.553568

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	H43	0.973357
O1	H45	0.976479
H2	O10	0.980605
H3	O12	0.962901
O4	H5	0.994601
O4	H8	0.962875
O6	H9	0.962981
O6	H7	0.984148
O10	H11	0.982614
O12	H13	0.962642
O14	H46	0.988711
O14	H15	0.962325
H16	O23	0.980202
O17	H19	1.018162
O17	H25	1.057949
O17	H18	1.038291
O20	H22	0.985320
O20	H21	0.988933
O23	H24	0.962680
O26	H27	0.983069
O26	H28	0.982412
O29	H31	0.976329
O29	H30	0.962106
O32	H34	0.980537
O32	H33	0.987889
O35	H37	0.975958
O35	H36	0.962717
O38	H39	0.982453
O38	H40	0.962099
O41	H44	0.986462
O41	H42	0.978498

Solvation input


CPCM Dielectric	-0.16356749Eh
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	-1144.80086481	Eh
Nuclear Repulsion	1464.04682377	Eh
Electronic Energy	-2608.84768858	Eh
One Electron Energy	-4478.97631043	Eh
Two Electron Energy	1870.12862185	Eh
Potential Energy	-2282.24219141	Eh
Kinetic Energy	1137.44132660	Eh
Virial Ratio	2.00647026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.16944	-0.35929	-3.52873
y	1.40654	-0.43353	0.97300
z	0.54308	-0.56909	-0.02601
μ [Debye]			9.30428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80086481	Eh
Dispersion correction	-0.02054795	Eh
Final Single Point Energy	-1144.67416099	Eh
CPCM Dielectric	-0.16356749	Eh
Nuclear Repulsion	1464.04682377	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF138_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497005
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