/15H2O/14H2OH3O/water CONF332

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF332_orca
O	2.259870	0.754156	1.878586
H	-0.942446	1.147864	1.697179
H	-1.475470	-5.295877	1.016427
O	1.724911	-1.817062	1.265342
H	1.953837	-0.905285	1.560544
O	-3.328725	0.519062	-0.620128
H	-3.060905	0.384249	0.316560
H	2.237302	-2.413139	1.820897
H	-4.289536	0.454745	-0.627089
O	-0.189563	1.746824	1.508834
H	-0.569836	2.648379	1.415969
O	-1.416614	-4.849546	1.865570
H	-2.285553	-4.965853	2.261564
O	-2.271036	0.005045	1.828889
H	-2.776774	-0.051380	2.645528
H	3.951341	0.512543	-1.311493
O	0.236451	-0.643649	-2.282510
H	-0.618848	-1.110970	-1.933198
H	0.253591	0.288716	-1.861000
O	2.189647	-1.905316	-1.421233
H	2.990703	-1.339947	-1.571575
H	2.070167	-1.927057	-0.445366
O	4.287028	-0.287556	-1.779996
H	4.272400	-0.047171	-2.711192
H	1.073108	-1.180710	-1.922214
O	-0.988457	-2.247431	1.175316
H	-1.163417	-3.167546	1.471188
H	-0.019595	-2.113162	1.245656
O	-1.360302	4.158575	0.918313
H	-0.638875	4.732231	0.642303
H	-1.730849	3.815756	0.082789
O	0.275428	1.672348	-1.227274
H	0.170762	1.587288	-0.253916
H	-0.529339	2.163172	-1.493630
O	3.277142	1.851872	-0.467080
H	2.434317	1.997647	-0.914342
H	3.015895	1.491137	0.403158
O	-2.204123	2.873614	-1.416642
H	-2.695405	2.061485	-1.161994
H	-2.660928	3.235054	-2.182396
O	-1.835130	-1.742619	-1.360915
H	-2.448258	-0.997157	-1.202714
H	2.637435	0.971310	2.737048
H	-1.537092	-2.005252	-0.458959
H	1.372687	1.181334	1.852212
H	-1.846968	-0.876194	1.698287

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	0.962636
O1	H45	0.985023
H2	O10	0.980337
H3	O12	0.961103
O4	H5	0.985337
O4	H8	0.962545
O6	H9	0.962986
O6	H7	0.983507
O10	H11	0.982870
O12	H13	0.961974
O14	H46	0.986647
O14	H15	0.962213
H16	O23	0.986073
O17	H19	1.023362
O17	H25	1.057470
O17	H18	1.035347
O20	H22	0.983394
O20	H21	0.991935
O23	H24	0.961834
O26	H27	0.982223
O26	H28	0.980647
O29	H31	0.976181
O29	H30	0.962143
O32	H34	0.979543
O32	H33	0.982658
O35	H37	0.977596
O35	H36	0.965219
O38	H39	0.982729
O38	H40	0.962127
O41	H44	0.985559
O41	H42	0.978094

Solvation input


CPCM Dielectric	-0.16400956Eh
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	-1144.79866318	Eh
Nuclear Repulsion	1459.18321655	Eh
Electronic Energy	-2603.98187973	Eh
One Electron Energy	-4469.21533406	Eh
Two Electron Energy	1865.23345434	Eh
Potential Energy	-2282.25433071	Eh
Kinetic Energy	1137.45566753	Eh
Virial Ratio	2.00645563

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.49401	-0.49607	-3.99008
y	0.07769	-0.59930	-0.52161
z	2.56665	-0.11890	2.44775
μ [Debye]			11.97191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79866318	Eh
Dispersion correction	-0.02032608	Eh
Final Single Point Energy	-1144.67400692	Eh
CPCM Dielectric	-0.16400956	Eh
Nuclear Repulsion	1459.18321655	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF332_orca
O	2.260314	0.750916	1.876408
H	-0.939451	1.147553	1.696959
H	-1.477000	-5.295146	1.019710
O	1.720963	-1.819016	1.264344
H	1.950897	-0.906925	1.559213
O	-3.327221	0.518551	-0.620307
H	-3.058537	0.384592	0.316270
H	2.232759	-2.415484	1.820343
H	-4.288017	0.454090	-0.626229
O	-0.187392	1.747652	1.508649
H	-0.569459	2.648623	1.416302
O	-1.414264	-4.850172	1.870742
H	-2.287526	-4.957098	2.261131
O	-2.268942	0.005996	1.828928
H	-2.774793	-0.048981	2.645842
H	3.953213	0.515374	-1.311491
O	0.236542	-0.642669	-2.281337
H	-0.618186	-1.110932	-1.931919
H	0.253162	0.290223	-1.860413
O	2.191044	-1.902802	-1.421099
H	2.992230	-1.337399	-1.569879
H	2.070157	-1.926260	-0.445488
O	4.289186	-0.284927	-1.779790
H	4.272167	-0.046108	-2.711881
H	1.074018	-1.178444	-1.921502
O	-0.991578	-2.249727	1.174254
H	-1.165021	-3.170050	1.471896
H	-0.022905	-2.113519	1.244743
O	-1.362602	4.157229	0.919170
H	-0.639170	4.727693	0.640978
H	-1.734430	3.813243	0.084614
O	0.275383	1.673474	-1.227717
H	0.171725	1.588820	-0.254215
H	-0.529834	2.163895	-1.493612
O	3.277755	1.854754	-0.467183
H	2.435113	2.001037	-0.914643
H	3.015880	1.491788	0.401690
O	-2.204123	2.872845	-1.416920
H	-2.695394	2.060542	-1.162852
H	-2.660311	3.234285	-2.183075
O	-1.834543	-1.744047	-1.361575
H	-2.447839	-0.998794	-1.203326
H	2.638006	0.965248	2.735629
H	-1.538102	-2.007855	-0.459115
H	1.373675	1.179523	1.851036
H	-1.847575	-0.877076	1.698037

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	0.962731
O1	H45	0.985128
H2	O10	0.980394
H3	O12	0.962389
O4	H5	0.985762
O4	H8	0.962727
O6	H9	0.962974
O6	H7	0.983521
O10	H11	0.982981
O12	H13	0.962509
O14	H46	0.987167
O14	H15	0.962422
H16	O23	0.986237
O17	H19	1.023592
O17	H25	1.057309
O17	H18	1.035337
O20	H22	0.983352
O20	H21	0.991824
O23	H24	0.962350
O26	H27	0.982684
O26	H28	0.980739
O29	H31	0.976251
O29	H30	0.962379
O32	H34	0.979585
O32	H33	0.982658
O35	H37	0.977376
O35	H36	0.965228
O38	H39	0.982718
O38	H40	0.962154
O41	H44	0.985853
O41	H42	0.978047

Solvation input


CPCM Dielectric	-0.16429720Eh
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	-1144.79869687	Eh
Nuclear Repulsion	1459.21887480	Eh
Electronic Energy	-2604.01757167	Eh
One Electron Energy	-4469.27132919	Eh
Two Electron Energy	1865.25375752	Eh
Potential Energy	-2282.24374763	Eh
Kinetic Energy	1137.44505077	Eh
Virial Ratio	2.00646506

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.50418	-0.49603	-4.00021
y	0.07834	-0.59937	-0.52102
z	2.56286	-0.11678	2.44608
μ [Debye]			11.99137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79869687	Eh
Dispersion correction	-0.02032996	Eh
Final Single Point Energy	-1144.67400777	Eh
CPCM Dielectric	-0.1642972	Eh
Nuclear Repulsion	1459.2188748	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF332_orca
O	2.260314	0.750916	1.876408
H	-0.939451	1.147553	1.696959
H	-1.477000	-5.295146	1.019710
O	1.720963	-1.819016	1.264344
H	1.950897	-0.906925	1.559213
O	-3.327221	0.518551	-0.620307
H	-3.058537	0.384592	0.316270
H	2.232759	-2.415484	1.820343
H	-4.288017	0.454090	-0.626229
O	-0.187392	1.747652	1.508649
H	-0.569459	2.648623	1.416302
O	-1.414264	-4.850172	1.870742
H	-2.287526	-4.957098	2.261131
O	-2.268942	0.005996	1.828928
H	-2.774793	-0.048981	2.645842
H	3.953213	0.515374	-1.311491
O	0.236542	-0.642669	-2.281337
H	-0.618186	-1.110932	-1.931919
H	0.253162	0.290223	-1.860413
O	2.191044	-1.902802	-1.421099
H	2.992230	-1.337399	-1.569879
H	2.070157	-1.926260	-0.445488
O	4.289186	-0.284927	-1.779790
H	4.272167	-0.046108	-2.711881
H	1.074018	-1.178444	-1.921502
O	-0.991578	-2.249727	1.174254
H	-1.165021	-3.170050	1.471896
H	-0.022905	-2.113519	1.244743
O	-1.362602	4.157229	0.919170
H	-0.639170	4.727693	0.640978
H	-1.734430	3.813243	0.084614
O	0.275383	1.673474	-1.227717
H	0.171725	1.588820	-0.254215
H	-0.529834	2.163895	-1.493612
O	3.277755	1.854754	-0.467183
H	2.435113	2.001037	-0.914643
H	3.015880	1.491788	0.401690
O	-2.204123	2.872845	-1.416920
H	-2.695394	2.060542	-1.162852
H	-2.660311	3.234285	-2.183075
O	-1.834543	-1.744047	-1.361575
H	-2.447839	-0.998794	-1.203326
H	2.638006	0.965248	2.735629
H	-1.538102	-2.007855	-0.459115
H	1.373675	1.179523	1.851036
H	-1.847575	-0.877076	1.698037

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	0.962731
O1	H45	0.985128
H2	O10	0.980394
H3	O12	0.962389
O4	H5	0.985762
O4	H8	0.962727
O6	H9	0.962974
O6	H7	0.983521
O10	H11	0.982981
O12	H13	0.962509
O14	H46	0.987167
O14	H15	0.962422
H16	O23	0.986237
O17	H19	1.023592
O17	H25	1.057309
O17	H18	1.035337
O20	H22	0.983352
O20	H21	0.991824
O23	H24	0.962350
O26	H27	0.982684
O26	H28	0.980739
O29	H31	0.976251
O29	H30	0.962379
O32	H34	0.979585
O32	H33	0.982658
O35	H37	0.977376
O35	H36	0.965228
O38	H39	0.982718
O38	H40	0.962154
O41	H44	0.985853
O41	H42	0.978047

Solvation input


CPCM Dielectric	-0.16429714Eh
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	-1144.79874711	Eh
Nuclear Repulsion	1459.21887480	Eh
Electronic Energy	-2604.01762192	Eh
One Electron Energy	-4469.27437084	Eh
Two Electron Energy	1865.25674893	Eh
Potential Energy	-2282.24713756	Eh
Kinetic Energy	1137.44839045	Eh
Virial Ratio	2.00646215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.50418	-0.49609	-4.00027
y	0.07834	-0.59935	-0.52101
z	2.56286	-0.11664	2.44622
μ [Debye]			11.99168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79874711	Eh
Dispersion correction	-0.02032996	Eh
Final Single Point Energy	-1144.67405802	Eh
CPCM Dielectric	-0.16429714	Eh
Nuclear Repulsion	1459.2188748	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF332_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497043
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