/15H2O/14H2OH3O/water CONF77

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF77_orca
O	2.140033	-0.087295	2.286481
H	-0.869986	0.857074	1.578247
H	-2.664066	-5.277875	0.301693
O	1.266620	-2.379657	1.265826
H	1.563232	-1.547304	1.723680
O	-3.086336	0.683614	-1.066809
H	-2.923256	0.437472	-0.127203
H	1.626461	-3.110109	1.779454
H	-4.042418	0.655692	-1.178502
O	-0.077861	1.436683	1.582767
H	-0.435669	2.349369	1.650614
O	-2.299638	-4.972983	1.138503
H	-3.061144	-4.942572	1.727915
O	-2.327886	-0.112501	1.404749
H	-2.933377	-0.146634	2.152035
H	4.831276	0.247693	0.213164
O	0.665233	-0.457470	-2.247481
H	-0.247712	-0.935855	-2.098556
H	0.606321	0.445850	-1.770782
O	2.492533	-1.722358	-1.090448
H	3.084187	-1.018820	-0.738806
H	2.067356	-2.087340	-0.283080
O	3.875158	0.293750	0.113841
H	3.682828	1.163118	-0.315448
H	1.420114	-1.005724	-1.777544
O	-1.368495	-2.473843	0.657008
H	-1.725938	-3.368230	0.859529
H	-0.421036	-2.482021	0.920673
O	-1.239000	3.926188	1.360386
H	-0.516528	4.555452	1.277189
H	-1.505897	3.745703	0.440150
O	0.553426	1.766099	-1.016798
H	0.387673	1.570144	-0.059345
H	-0.225576	2.306970	-1.277097
O	3.167466	2.612199	-1.044236
H	3.463947	2.544994	-1.957597
H	2.206947	2.424654	-1.082875
O	-1.822895	3.079682	-1.269270
H	-2.375385	2.266334	-1.240271
H	-2.119431	3.580190	-2.035863
O	-1.562462	-1.555147	-1.874175
H	-2.163920	-0.797610	-1.732346
H	2.798856	0.107930	1.593045
H	-1.497508	-1.976598	-0.983561
H	1.401810	0.525861	2.111767
H	-2.039585	-1.042201	1.230086

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	0.976224
O1	H45	0.975427
H2	O10	0.981544
H3	O12	0.962298
O4	H8	0.962735
O4	H5	0.995199
O6	H7	0.984906
O6	H9	0.962989
O10	H11	0.982662
O12	H13	0.963443
O14	H15	0.962404
O14	H46	0.988922
H16	O23	0.962366
O17	H18	1.041393
O17	H25	1.044638
O17	H19	1.023083
O20	H22	0.982767
O20	H21	0.984211
O23	H24	0.988474
O26	H27	0.984230
O26	H28	0.983496
O29	H31	0.975009
O29	H30	0.961697
O32	H33	0.991256
O32	H34	0.983433
O35	H37	0.979420
O35	H36	0.962624
O38	H39	0.983677
O38	H40	0.962344
O41	H44	0.987438
O41	H42	0.977614

Solvation input


CPCM Dielectric	-0.15866767Eh
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	-1144.80275843	Eh
Nuclear Repulsion	1466.22137451	Eh
Electronic Energy	-2611.02413294	Eh
One Electron Energy	-4483.56435004	Eh
Two Electron Energy	1872.54021710	Eh
Potential Energy	-2282.24402442	Eh
Kinetic Energy	1137.44126599	Eh
Virial Ratio	2.00647198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.82305	-0.38707	-3.21012
y	-0.02552	-0.49297	-0.51849
z	0.40329	-0.70569	-0.30239
μ [Debye]			8.30089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80275843	Eh
Dispersion correction	-0.02055394	Eh
Final Single Point Energy	-1144.67524607	Eh
CPCM Dielectric	-0.15866767	Eh
Nuclear Repulsion	1466.22137451	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF77_orca
O	2.140245	-0.088091	2.286285
H	-0.869855	0.857813	1.577571
H	-2.668855	-5.275905	0.302509
O	1.267127	-2.380750	1.265015
H	1.564037	-1.548543	1.722753
O	-3.085301	0.684061	-1.066990
H	-2.922356	0.437427	-0.127466
H	1.628140	-3.111157	1.777892
H	-4.041178	0.654509	-1.179547
O	-0.077541	1.436868	1.582492
H	-0.434570	2.349749	1.650758
O	-2.300600	-4.975631	1.139781
H	-3.060894	-4.933162	1.728988
O	-2.327238	-0.113533	1.403909
H	-2.932590	-0.149211	2.151335
H	4.831304	0.249530	0.213077
O	0.664283	-0.456888	-2.246772
H	-0.248647	-0.935772	-2.100060
H	0.604101	0.445991	-1.769080
O	2.492650	-1.721662	-1.090674
H	3.083355	-1.017295	-0.739223
H	2.069771	-2.088486	-0.282831
O	3.875142	0.294415	0.114149
H	3.681839	1.163925	-0.314726
H	1.419196	-1.004873	-1.776579
O	-1.367588	-2.474964	0.656488
H	-1.726532	-3.368403	0.859520
H	-0.420488	-2.483629	0.921060
O	-1.238286	3.925912	1.361035
H	-0.515101	4.554419	1.272829
H	-1.511389	3.743268	0.443113
O	0.553709	1.767027	-1.016726
H	0.387553	1.569050	-0.059849
H	-0.225961	2.307223	-1.276345
O	3.168087	2.613057	-1.043868
H	3.461571	2.544585	-1.957930
H	2.207533	2.425362	-1.079172
O	-1.823693	3.080639	-1.267784
H	-2.373472	2.265293	-1.245079
H	-2.116357	3.581679	-2.035534
O	-1.562705	-1.555684	-1.873767
H	-2.165645	-0.799471	-1.731333
H	2.798418	0.109369	1.592888
H	-1.495823	-1.976927	-0.983066
H	1.401506	0.524597	2.112604
H	-2.038506	-1.043126	1.228420

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	0.976208
O1	H45	0.975339
H2	O10	0.981372
H3	O12	0.962705
O4	H8	0.962740
O4	H5	0.995112
O6	H7	0.984929
O6	H9	0.962935
O10	H11	0.982589
O12	H13	0.962816
O14	H15	0.962481
O14	H46	0.989093
H16	O23	0.962313
O17	H18	1.041295
O17	H25	1.044635
O17	H19	1.023231
O20	H22	0.982851
O20	H21	0.984166
O23	H24	0.988609
O26	H27	0.984020
O26	H28	0.983398
O29	H31	0.974949
O29	H30	0.962184
O32	H33	0.991169
O32	H34	0.983412
O35	H37	0.979357
O35	H36	0.962461
O38	H39	0.983647
O38	H40	0.962358
O41	H44	0.987556
O41	H42	0.977590

Solvation input


CPCM Dielectric	-0.15884253Eh
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	-1144.80276602	Eh
Nuclear Repulsion	1466.21409096	Eh
Electronic Energy	-2611.01685698	Eh
One Electron Energy	-4483.52831008	Eh
Two Electron Energy	1872.51145310	Eh
Potential Energy	-2282.24422910	Eh
Kinetic Energy	1137.44146308	Eh
Virial Ratio	2.00647181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.82921	-0.38657	-3.21579
y	-0.01994	-0.49142	-0.51136
z	0.39709	-0.70592	-0.30883
μ [Debye]			8.31371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80276602	Eh
Dispersion correction	-0.02055645	Eh
Final Single Point Energy	-1144.67525006	Eh
CPCM Dielectric	-0.15884253	Eh
Nuclear Repulsion	1466.21409096	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF77_orca
O	2.140245	-0.088091	2.286285
H	-0.869855	0.857813	1.577571
H	-2.668855	-5.275905	0.302509
O	1.267127	-2.380750	1.265015
H	1.564037	-1.548543	1.722753
O	-3.085301	0.684061	-1.066990
H	-2.922356	0.437427	-0.127466
H	1.628140	-3.111157	1.777892
H	-4.041178	0.654509	-1.179547
O	-0.077541	1.436868	1.582492
H	-0.434570	2.349749	1.650758
O	-2.300600	-4.975631	1.139781
H	-3.060894	-4.933162	1.728988
O	-2.327238	-0.113533	1.403909
H	-2.932590	-0.149211	2.151335
H	4.831304	0.249530	0.213077
O	0.664283	-0.456888	-2.246772
H	-0.248647	-0.935772	-2.100060
H	0.604101	0.445991	-1.769080
O	2.492650	-1.721662	-1.090674
H	3.083355	-1.017295	-0.739223
H	2.069771	-2.088486	-0.282831
O	3.875142	0.294415	0.114149
H	3.681839	1.163925	-0.314726
H	1.419196	-1.004873	-1.776579
O	-1.367588	-2.474964	0.656488
H	-1.726532	-3.368403	0.859520
H	-0.420488	-2.483629	0.921060
O	-1.238286	3.925912	1.361035
H	-0.515101	4.554419	1.272829
H	-1.511389	3.743268	0.443113
O	0.553709	1.767027	-1.016726
H	0.387553	1.569050	-0.059849
H	-0.225961	2.307223	-1.276345
O	3.168087	2.613057	-1.043868
H	3.461571	2.544585	-1.957930
H	2.207533	2.425362	-1.079172
O	-1.823693	3.080639	-1.267784
H	-2.373472	2.265293	-1.245079
H	-2.116357	3.581679	-2.035534
O	-1.562705	-1.555684	-1.873767
H	-2.165645	-0.799471	-1.731333
H	2.798418	0.109369	1.592888
H	-1.495823	-1.976927	-0.983066
H	1.401506	0.524597	2.112604
H	-2.038506	-1.043126	1.228420

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	0.976208
O1	H45	0.975339
H2	O10	0.981372
H3	O12	0.962705
O4	H8	0.962740
O4	H5	0.995112
O6	H7	0.984929
O6	H9	0.962935
O10	H11	0.982589
O12	H13	0.962816
O14	H15	0.962481
O14	H46	0.989093
H16	O23	0.962313
O17	H18	1.041295
O17	H25	1.044635
O17	H19	1.023231
O20	H22	0.982851
O20	H21	0.984166
O23	H24	0.988609
O26	H27	0.984020
O26	H28	0.983398
O29	H31	0.974949
O29	H30	0.962184
O32	H33	0.991169
O32	H34	0.983412
O35	H37	0.979357
O35	H36	0.962461
O38	H39	0.983647
O38	H40	0.962358
O41	H44	0.987556
O41	H42	0.977590

Solvation input


CPCM Dielectric	-0.15884229Eh
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	-1144.80276776	Eh
Nuclear Repulsion	1466.21409096	Eh
Electronic Energy	-2611.01685872	Eh
One Electron Energy	-4483.52843717	Eh
Two Electron Energy	1872.51157845	Eh
Potential Energy	-2282.24432767	Eh
Kinetic Energy	1137.44155991	Eh
Virial Ratio	2.00647172

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.82921	-0.38674	-3.21595
y	-0.01994	-0.49143	-0.51137
z	0.39709	-0.70579	-0.30870
μ [Debye]			8.31410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80276776	Eh
Dispersion correction	-0.02055645	Eh
Final Single Point Energy	-1144.67525179	Eh
CPCM Dielectric	-0.15884229	Eh
Nuclear Repulsion	1466.21409096	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF77_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497053
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