/15H2O/14H2OH3O/water CONF102

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF102_orca
O	1.310997	0.265293	3.559210
H	-4.222738	0.565527	0.697254
H	2.013085	-0.923406	0.289298
O	2.067520	2.459074	-2.103259
H	2.459344	3.258789	-2.466878
O	-0.474947	-1.642939	2.997325
H	0.166875	-0.950030	3.300485
H	2.301959	2.445709	-1.141041
H	-0.231810	-2.448758	3.464897
O	-3.474873	-0.040511	0.682014
H	-3.383333	-0.384547	1.608875
O	2.920837	-0.583006	0.109007
H	3.528095	-1.212808	0.509634
O	-3.107690	-0.921093	3.162216
H	-2.164955	-1.194737	3.161290
H	-0.502336	0.174974	0.208855
O	0.315307	-0.646078	-3.224209
H	-0.096069	0.280247	-2.928572
H	1.314394	-0.571881	-2.965391
O	2.731960	-0.221286	-2.600815
H	2.867370	-0.467362	-1.658802
H	2.658228	0.753732	-2.566021
O	-1.029707	1.005376	0.128157
H	-1.950592	0.726452	0.333592
H	-0.121993	-1.371027	-2.664078
O	-0.842122	-2.402116	-1.737950
H	-1.810869	-2.175847	-1.651470
H	-0.795634	-3.312606	-2.049643
O	0.369914	2.306830	2.007629
H	-0.071068	3.095693	2.336613
H	-0.241129	1.897826	1.349649
O	0.371782	-1.293067	0.439023
H	-0.037413	-1.864269	-0.241205
H	0.044074	-1.581718	1.317959
O	2.727835	2.206577	0.482455
H	2.869470	1.242117	0.474408
H	1.922459	2.332504	1.017728
O	-0.503624	1.574734	-2.449255
H	-0.781856	1.406123	-1.515362
H	0.361513	2.033749	-2.361190
O	-3.373448	-1.726921	-1.480198
H	-3.445088	-1.155727	-0.686015
H	2.041749	-0.024313	3.003139
H	-3.552545	-1.138174	-2.221086
H	0.941225	1.036398	3.078872
H	-3.599520	-1.736953	3.290380

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	0.980846
O1	H43	0.962853
H2	O10	0.962713
H3	O12	0.986099
O4	H8	0.990456
O4	H5	0.961919
O6	H9	0.962852
O6	H7	0.991950
O10	H11	0.992880
O12	H13	0.962245
O14	H15	0.981647
O14	H46	0.961223
H16	O23	0.987016
O17	H19	1.034730
O17	H18	1.055798
O17	H25	1.015150
O20	H21	0.982994
O20	H22	0.978421
O23	H24	0.983886
O26	H28	0.963486
O26	H27	0.998573
O29	H30	0.961769
O29	H31	0.986709
O32	H33	0.977969
O32	H34	0.981448
O35	H36	0.974838
O35	H37	0.975195
O38	H39	0.988938
O38	H40	0.983317
O41	H42	0.980878
O41	H44	0.963127

Solvation input


CPCM Dielectric	-0.16225326Eh
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	-1144.80489970	Eh
Nuclear Repulsion	1484.46112856	Eh
Electronic Energy	-2629.26602825	Eh
One Electron Energy	-4518.61758336	Eh
Two Electron Energy	1889.35155510	Eh
Potential Energy	-2282.23590596	Eh
Kinetic Energy	1137.43100626	Eh
Virial Ratio	2.00648294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27644	-0.27978	-1.55622
y	-1.63264	-0.64479	-2.27744
z	1.97812	-0.95178	1.02634
μ [Debye]			7.48081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.8048997	Eh
Dispersion correction	-0.02116589	Eh
Final Single Point Energy	-1144.67663436	Eh
CPCM Dielectric	-0.16225326	Eh
Nuclear Repulsion	1484.46112856	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF102_orca
O	1.310028	0.265265	3.559041
H	-4.223187	0.565056	0.696710
H	2.011204	-0.922415	0.292877
O	2.068368	2.458967	-2.103166
H	2.460340	3.258945	-2.466214
O	-0.476719	-1.642524	2.997348
H	0.164451	-0.949234	3.300441
H	2.303049	2.445663	-1.140845
H	-0.231796	-2.448730	3.463474
O	-3.474155	-0.039575	0.682723
H	-3.384274	-0.386000	1.608948
O	2.919576	-0.584949	0.109711
H	3.526987	-1.215316	0.509509
O	-3.108770	-0.921902	3.163626
H	-2.164347	-1.188705	3.163907
H	-0.502045	0.175413	0.208666
O	0.314309	-0.644681	-3.223328
H	-0.096677	0.280616	-2.924420
H	1.314785	-0.571003	-2.969094
O	2.731694	-0.221271	-2.601671
H	2.867607	-0.467807	-1.660060
H	2.660919	0.753973	-2.566858
O	-1.029494	1.005621	0.128048
H	-1.950532	0.726703	0.332467
H	-0.121034	-1.370292	-2.662857
O	-0.842930	-2.401456	-1.737652
H	-1.812157	-2.177093	-1.651088
H	-0.794701	-3.311911	-2.049370
O	0.369908	2.306284	2.007140
H	-0.069689	3.097108	2.334516
H	-0.242915	1.895557	1.351835
O	0.372408	-1.293921	0.438778
H	-0.037045	-1.864665	-0.241750
H	0.043772	-1.581824	1.317588
O	2.729077	2.207938	0.482058
H	2.869151	1.243397	0.473669
H	1.923732	2.334612	1.017138
O	-0.503799	1.576301	-2.449251
H	-0.781787	1.407823	-1.515262
H	0.362271	2.033279	-2.361406
O	-3.374695	-1.728771	-1.477664
H	-3.445377	-1.153563	-0.686148
H	2.042476	-0.025543	3.004967
H	-3.555579	-1.143675	-2.220528
H	0.944095	1.038009	3.077958
H	-3.595905	-1.743058	3.282932

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	0.981061
O1	H43	0.963352
H2	O10	0.962717
H3	O12	0.986191
O4	H8	0.990613
O4	H5	0.961983
O6	H9	0.962927
O6	H7	0.991774
O10	H11	0.992966
O12	H13	0.962366
O14	H15	0.981386
O14	H46	0.962201
H16	O23	0.986888
O17	H19	1.034899
O17	H18	1.055666
O17	H25	1.014969
O20	H21	0.982794
O20	H22	0.978428
O23	H24	0.983816
O26	H28	0.963547
O26	H27	0.998616
O29	H30	0.962197
O29	H31	0.986749
O32	H33	0.978018
O32	H34	0.981426
O35	H36	0.974695
O35	H37	0.975160
O38	H39	0.988938
O38	H40	0.983170
O41	H42	0.980998
O41	H44	0.962758

Solvation input


CPCM Dielectric	-0.16223294Eh
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	-1144.80487842	Eh
Nuclear Repulsion	1484.38452008	Eh
Electronic Energy	-2629.18939851	Eh
One Electron Energy	-4518.46472141	Eh
Two Electron Energy	1889.27532290	Eh
Potential Energy	-2282.23187054	Eh
Kinetic Energy	1137.42699212	Eh
Virial Ratio	2.00648647

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26392	-0.28180	-1.54572
y	-1.63373	-0.64286	-2.27658
z	1.96689	-0.95325	1.01364
μ [Debye]			7.45382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80487842	Eh
Dispersion correction	-0.02116318	Eh
Final Single Point Energy	-1144.67663859	Eh
CPCM Dielectric	-0.16223294	Eh
Nuclear Repulsion	1484.38452008	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF102_orca
O	1.310028	0.265265	3.559041
H	-4.223187	0.565056	0.696710
H	2.011204	-0.922415	0.292877
O	2.068368	2.458967	-2.103166
H	2.460340	3.258945	-2.466214
O	-0.476719	-1.642524	2.997348
H	0.164451	-0.949234	3.300441
H	2.303049	2.445663	-1.140845
H	-0.231796	-2.448730	3.463474
O	-3.474155	-0.039575	0.682723
H	-3.384274	-0.386000	1.608948
O	2.919576	-0.584949	0.109711
H	3.526987	-1.215316	0.509509
O	-3.108770	-0.921902	3.163626
H	-2.164347	-1.188705	3.163907
H	-0.502045	0.175413	0.208666
O	0.314309	-0.644681	-3.223328
H	-0.096677	0.280616	-2.924420
H	1.314785	-0.571003	-2.969094
O	2.731694	-0.221271	-2.601671
H	2.867607	-0.467807	-1.660060
H	2.660919	0.753973	-2.566858
O	-1.029494	1.005621	0.128048
H	-1.950532	0.726703	0.332467
H	-0.121034	-1.370292	-2.662857
O	-0.842930	-2.401456	-1.737652
H	-1.812157	-2.177093	-1.651088
H	-0.794701	-3.311911	-2.049370
O	0.369908	2.306284	2.007140
H	-0.069689	3.097108	2.334516
H	-0.242915	1.895557	1.351835
O	0.372408	-1.293921	0.438778
H	-0.037045	-1.864665	-0.241750
H	0.043772	-1.581824	1.317588
O	2.729077	2.207938	0.482058
H	2.869151	1.243397	0.473669
H	1.923732	2.334612	1.017138
O	-0.503799	1.576301	-2.449251
H	-0.781787	1.407823	-1.515262
H	0.362271	2.033279	-2.361406
O	-3.374695	-1.728771	-1.477664
H	-3.445377	-1.153563	-0.686148
H	2.042476	-0.025543	3.004967
H	-3.555579	-1.143675	-2.220528
H	0.944095	1.038009	3.077958
H	-3.595905	-1.743058	3.282932

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	0.981061
O1	H43	0.963352
H2	O10	0.962717
H3	O12	0.986191
O4	H8	0.990613
O4	H5	0.961983
O6	H9	0.962927
O6	H7	0.991774
O10	H11	0.992966
O12	H13	0.962366
O14	H15	0.981386
O14	H46	0.962201
H16	O23	0.986888
O17	H19	1.034899
O17	H18	1.055666
O17	H25	1.014969
O20	H21	0.982794
O20	H22	0.978428
O23	H24	0.983816
O26	H28	0.963547
O26	H27	0.998616
O29	H30	0.962197
O29	H31	0.986749
O32	H33	0.978018
O32	H34	0.981426
O35	H36	0.974695
O35	H37	0.975160
O38	H39	0.988938
O38	H40	0.983170
O41	H42	0.980998
O41	H44	0.962758

Solvation input


CPCM Dielectric	-0.16223285Eh
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	-1144.80489540	Eh
Nuclear Repulsion	1484.38452008	Eh
Electronic Energy	-2629.18941548	Eh
One Electron Energy	-4518.46547282	Eh
Two Electron Energy	1889.27605734	Eh
Potential Energy	-2282.23297774	Eh
Kinetic Energy	1137.42808234	Eh
Virial Ratio	2.00648552

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.26392	-0.28176	-1.54568
y	-1.63373	-0.64270	-2.27643
z	1.96689	-0.95340	1.01349
μ [Debye]			7.45333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.8048954	Eh
Dispersion correction	-0.02116318	Eh
Final Single Point Energy	-1144.67665557	Eh
CPCM Dielectric	-0.16223285	Eh
Nuclear Repulsion	1484.38452008	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF102_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497001
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