/15H2O/14H2OH3O/water CONF123

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF123_orca
O	0.608286	-0.287187	4.808885
H	0.104094	-1.452930	1.657709
H	-0.825706	2.226854	-4.009626
O	2.584606	0.103773	0.659036
H	2.381681	-0.571312	1.326744
O	1.467506	-1.672147	2.674710
H	1.191496	-1.193076	3.495431
H	1.831094	0.717693	0.729205
H	1.643998	-2.579973	2.941084
O	-0.595393	-1.102293	1.052034
H	-0.338595	-0.152335	0.937739
O	-0.560490	1.779756	-3.199584
H	0.402572	1.568698	-3.302805
O	-1.487866	2.749533	-0.755169
H	-1.119825	2.509766	-1.627104
H	-1.472464	0.365780	-2.849664
O	-0.309233	-1.855122	-1.349567
H	0.645382	-1.532981	-1.563154
H	-0.440634	-1.629400	-0.357298
O	0.160519	1.511652	0.963283
H	-0.424151	1.997905	0.329379
H	-0.205441	1.678165	1.850391
O	-1.971528	-0.423995	-2.531650
H	-2.560075	-0.075121	-1.829661
H	-0.998840	-1.257402	-1.873807
O	-1.128368	1.397789	3.491409
H	-1.515683	2.144601	3.959160
H	-1.880565	0.904303	3.108701
O	3.753637	-3.043495	-2.187919
H	4.631246	-2.652036	-2.228266
H	3.573497	-3.317001	-3.092550
O	-3.469797	0.765608	-0.510672
H	-4.403407	0.961213	-0.637138
H	-3.385513	0.423307	0.404101
O	2.022190	1.149106	-3.415293
H	2.483322	1.836373	-2.924585
H	2.087759	0.353793	-2.844733
O	-2.945322	-0.147694	2.038578
H	-2.172892	-0.680939	1.752204
H	-3.550526	-0.768117	2.458110
O	2.047953	-1.008819	-1.726474
H	2.287089	-0.619717	-0.844555
H	-0.037861	0.323214	4.396601
H	2.684275	-1.746618	-1.891395
H	1.341089	0.280212	5.069936
H	-2.256305	2.157118	-0.656372

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	0.962855
O1	H43	0.979833
H2	O10	0.989480
H3	O12	0.962499
O4	H5	0.970954
O4	H8	0.974475
O6	H9	0.962420
O6	H7	0.989582
O10	H11	0.990671
O12	H13	0.991306
O14	H15	0.976326
O14	H46	0.975302
H16	O23	0.986885
O17	H19	1.026067
O17	H25	1.052452
O17	H18	1.029895
O20	H22	0.973968
O20	H21	0.990008
O23	H24	0.980250
O26	H27	0.962565
O26	H28	0.977647
O29	H31	0.962088
O29	H30	0.961803
O32	H34	0.980349
O32	H33	0.962228
O35	H37	0.981000
O35	H36	0.962171
O38	H39	0.981330
O38	H40	0.962914
O41	H44	0.988156
O41	H42	0.993160

Solvation input


CPCM Dielectric	-0.15762744Eh
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	-1144.79840590	Eh
Nuclear Repulsion	1454.81293935	Eh
Electronic Energy	-2599.61134525	Eh
One Electron Energy	-4460.81760844	Eh
Two Electron Energy	1861.20626320	Eh
Potential Energy	-2282.22901065	Eh
Kinetic Energy	1137.43060475	Eh
Virial Ratio	2.00647758

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55152	-0.10934	-0.66086
y	0.32563	-0.99256	-0.66692
z	1.54226	-0.42472	1.11754
μ [Debye]			3.70999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.7984059	Eh
Dispersion correction	-0.02045356	Eh
Final Single Point Energy	-1144.6719358	Eh
CPCM Dielectric	-0.15762744	Eh
Nuclear Repulsion	1454.81293935	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF123_orca
O	0.610229	-0.287735	4.806577
H	0.101790	-1.453351	1.657992
H	-0.825187	2.224289	-4.011489
O	2.584934	0.103099	0.659948
H	2.381365	-0.572362	1.327037
O	1.466342	-1.675110	2.673297
H	1.193143	-1.194372	3.493683
H	1.831781	0.717411	0.730050
H	1.641327	-2.582805	2.940236
O	-0.597416	-1.101694	1.052654
H	-0.339765	-0.151959	0.938443
O	-0.560867	1.779119	-3.200116
H	0.402810	1.569559	-3.301000
O	-1.488558	2.749446	-0.755783
H	-1.121346	2.510427	-1.628144
H	-1.473664	0.365028	-2.850587
O	-0.310639	-1.854899	-1.348580
H	0.645063	-1.535637	-1.561303
H	-0.442166	-1.629149	-0.356353
O	0.160210	1.511590	0.962468
H	-0.424246	1.997857	0.328424
H	-0.204655	1.679773	1.849576
O	-1.972435	-0.424870	-2.532579
H	-2.560981	-0.076097	-1.830579
H	-0.997871	-1.255156	-1.873250
O	-1.128147	1.399607	3.492659
H	-1.515482	2.145285	3.961907
H	-1.880405	0.906032	3.110418
O	3.755559	-3.039469	-2.189328
H	4.635610	-2.651216	-2.229219
H	3.579295	-3.319526	-3.093624
O	-3.470483	0.765163	-0.511364
H	-4.404130	0.960706	-0.637562
H	-3.386121	0.423072	0.403361
O	2.021269	1.148276	-3.413653
H	2.487160	1.835674	-2.927031
H	2.087055	0.354167	-2.841368
O	-2.946307	-0.145952	2.039562
H	-2.173504	-0.678974	1.753675
H	-3.551259	-0.766516	2.459214
O	2.046523	-1.008012	-1.725432
H	2.286595	-0.620391	-0.843070
H	-0.035029	0.323961	4.394977
H	2.684606	-1.743421	-1.894171
H	1.342006	0.278313	5.071740
H	-2.257180	2.157315	-0.656974

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	0.962403
O1	H43	0.979768
H2	O10	0.989437
H3	O12	0.962480
O4	H5	0.970925
O4	H8	0.974440
O6	H9	0.962178
O6	H7	0.989333
O10	H11	0.990669
O12	H13	0.991346
O14	H15	0.976211
O14	H46	0.975275
H16	O23	0.986834
O17	H19	1.026049
O17	H25	1.052263
O17	H18	1.029828
O20	H22	0.973844
O20	H21	0.989978
O23	H24	0.980221
O26	H27	0.962423
O26	H28	0.977556
O29	H31	0.962939
O29	H30	0.962716
O32	H34	0.980237
O32	H33	0.962216
O35	H37	0.981044
O35	H36	0.962482
O38	H39	0.981360
O38	H40	0.962899
O41	H44	0.988154
O41	H42	0.993201

Solvation input


CPCM Dielectric	-0.15746917Eh
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	-1144.79837183	Eh
Nuclear Repulsion	1454.75567127	Eh
Electronic Energy	-2599.55404311	Eh
One Electron Energy	-4460.72350562	Eh
Two Electron Energy	1861.16946251	Eh
Potential Energy	-2282.22787259	Eh
Kinetic Energy	1137.42950075	Eh
Virial Ratio	2.00647853

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53501	-0.10718	-0.64219
y	0.32030	-0.99364	-0.67333
z	1.54547	-0.42372	1.12175
μ [Debye]			3.70450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79837183	Eh
Dispersion correction	-0.0204495	Eh
Final Single Point Energy	-1144.67194386	Eh
CPCM Dielectric	-0.15746917	Eh
Nuclear Repulsion	1454.75567127	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF123_orca
O	0.610229	-0.287735	4.806577
H	0.101790	-1.453351	1.657992
H	-0.825187	2.224289	-4.011489
O	2.584934	0.103099	0.659948
H	2.381365	-0.572362	1.327037
O	1.466342	-1.675110	2.673297
H	1.193143	-1.194372	3.493683
H	1.831781	0.717411	0.730050
H	1.641327	-2.582805	2.940236
O	-0.597416	-1.101694	1.052654
H	-0.339765	-0.151959	0.938443
O	-0.560867	1.779119	-3.200116
H	0.402810	1.569559	-3.301000
O	-1.488558	2.749446	-0.755783
H	-1.121346	2.510427	-1.628144
H	-1.473664	0.365028	-2.850587
O	-0.310639	-1.854899	-1.348580
H	0.645063	-1.535637	-1.561303
H	-0.442166	-1.629149	-0.356353
O	0.160210	1.511590	0.962468
H	-0.424246	1.997857	0.328424
H	-0.204655	1.679773	1.849576
O	-1.972435	-0.424870	-2.532579
H	-2.560981	-0.076097	-1.830579
H	-0.997871	-1.255156	-1.873250
O	-1.128147	1.399607	3.492659
H	-1.515482	2.145285	3.961907
H	-1.880405	0.906032	3.110418
O	3.755559	-3.039469	-2.189328
H	4.635610	-2.651216	-2.229219
H	3.579295	-3.319526	-3.093624
O	-3.470483	0.765163	-0.511364
H	-4.404130	0.960706	-0.637562
H	-3.386121	0.423072	0.403361
O	2.021269	1.148276	-3.413653
H	2.487160	1.835674	-2.927031
H	2.087055	0.354167	-2.841368
O	-2.946307	-0.145952	2.039562
H	-2.173504	-0.678974	1.753675
H	-3.551259	-0.766516	2.459214
O	2.046523	-1.008012	-1.725432
H	2.286595	-0.620391	-0.843070
H	-0.035029	0.323961	4.394977
H	2.684606	-1.743421	-1.894171
H	1.342006	0.278313	5.071740
H	-2.257180	2.157315	-0.656974

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	0.962403
O1	H43	0.979768
H2	O10	0.989437
H3	O12	0.962480
O4	H5	0.970925
O4	H8	0.974440
O6	H9	0.962178
O6	H7	0.989333
O10	H11	0.990669
O12	H13	0.991346
O14	H15	0.976211
O14	H46	0.975275
H16	O23	0.986834
O17	H19	1.026049
O17	H25	1.052263
O17	H18	1.029828
O20	H22	0.973844
O20	H21	0.989978
O23	H24	0.980221
O26	H27	0.962423
O26	H28	0.977556
O29	H31	0.962939
O29	H30	0.962716
O32	H34	0.980237
O32	H33	0.962216
O35	H37	0.981044
O35	H36	0.962482
O38	H39	0.981360
O38	H40	0.962899
O41	H44	0.988154
O41	H42	0.993201

Solvation input


CPCM Dielectric	-0.15746915Eh
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	-1144.79837701	Eh
Nuclear Repulsion	1454.75567127	Eh
Electronic Energy	-2599.55404829	Eh
One Electron Energy	-4460.72368006	Eh
Two Electron Energy	1861.16963177	Eh
Potential Energy	-2282.22819731	Eh
Kinetic Energy	1137.42982029	Eh
Virial Ratio	2.00647825

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53501	-0.10717	-0.64218
y	0.32030	-0.99361	-0.67330
z	1.54547	-0.42364	1.12183
μ [Debye]			3.70460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79837701	Eh
Dispersion correction	-0.0204495	Eh
Final Single Point Energy	-1144.67194904	Eh
CPCM Dielectric	-0.15746915	Eh
Nuclear Repulsion	1454.75567127	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF123_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497003
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