/15H2O/14H2O/water CONF316

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF316_orca
O	-0.675599	-1.569979	-3.040293
H	1.656180	2.158575	-2.807517
H	-0.241546	-1.816206	1.104233
O	2.054742	-0.880021	-3.094590
H	1.095610	-1.039537	-3.154791
O	0.782346	3.103666	2.149412
H	1.401087	3.801250	2.387265
H	2.330556	-1.430051	-2.338394
H	-0.056039	3.556973	1.893484
O	2.205584	1.649597	-2.203191
H	2.173245	0.725803	-2.554426
O	-1.126309	-2.252070	0.976105
H	-1.201089	-2.904869	1.680193
O	2.434671	-2.495969	-0.821703
H	3.133253	-3.149016	-0.714398
H	1.608895	-3.007826	-1.004157
O	0.257983	0.805757	3.616374
H	0.466033	1.651976	3.173871
H	0.788569	0.157268	3.139622
O	1.235149	-1.051226	1.219758
H	1.790621	-1.561862	0.599101
H	1.082601	-0.190670	0.767951
O	-2.505435	-0.836867	-1.212482
H	-2.201282	-1.408603	-0.492128
H	-2.375456	0.063904	-0.860011
O	0.042085	-3.647454	-1.303899
H	-0.415312	-3.310762	-0.514839
H	-0.228058	-3.022592	-2.005249
O	-1.968856	1.599195	0.130249
H	-2.108076	1.119955	0.980332
H	-1.001650	1.508734	-0.022755
O	-2.173211	0.129431	2.435754
H	-1.949529	-0.710186	2.005705
H	-1.345601	0.388365	2.892005
O	0.743120	1.330423	0.011598
H	1.293232	1.504500	-0.792097
H	0.955741	2.016728	0.671834
O	-1.573871	4.105499	1.272615
H	-1.823069	3.270205	0.823886
H	-1.351456	-1.214522	-2.412734
H	-1.335458	4.700441	0.554885
H	-1.159514	-1.829518	-3.830097

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.961938
O1	H40	0.988414
H2	O10	0.962348
H3	O12	0.994585
O4	H8	0.974904
O4	H5	0.974168
O6	H7	0.962309
O6	H9	0.986851
O10	H11	0.988841
O12	H13	0.963057
O14	H15	0.962290
O14	H16	0.988531
O17	H18	0.977333
O17	H19	0.964029
O20	H21	0.976992
O20	H22	0.983848
O23	H24	0.968659
O23	H25	0.975971
O26	H27	0.972208
O26	H28	0.977406
O29	H30	0.985746
O29	H31	0.983403
O32	H33	0.969501
O32	H34	0.979872
O35	H37	0.975773
O35	H36	0.989369
O38	H39	0.980395
O38	H41	0.962254

Solvation input


CPCM Dielectric	-0.09699085Eh
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	-1068.05150526	Eh
Nuclear Repulsion	1285.23214947	Eh
Electronic Energy	-2353.28365473	Eh
One Electron Energy	-4035.13339378	Eh
Two Electron Energy	1681.84973905	Eh
Potential Energy	-2129.30876794	Eh
Kinetic Energy	1061.25726268	Eh
Virial Ratio	2.00640207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26326	0.18444	1.44770
y	0.04036	0.15554	0.19591
z	-0.91613	-0.08327	-0.99940
μ [Debye]			4.49907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05150526	Eh
Dispersion correction	-0.01878093	Eh
Final Single Point Energy	-1067.93464601	Eh
CPCM Dielectric	-0.09699085	Eh
Nuclear Repulsion	1285.23214947	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF316_orca
O	-0.677043	-1.569052	-3.043061
H	1.651827	2.158077	-2.805198
H	-0.241693	-1.818296	1.106060
O	2.052990	-0.878903	-3.095957
H	1.093681	-1.038430	-3.153459
O	0.781806	3.106655	2.150554
H	1.403140	3.803539	2.382692
H	2.329304	-1.428038	-2.339098
H	-0.057140	3.558032	1.894405
O	2.204274	1.650613	-2.202751
H	2.172599	0.726789	-2.553769
O	-1.126036	-2.253928	0.975996
H	-1.202496	-2.907011	1.679735
O	2.436115	-2.494792	-0.824454
H	3.134695	-3.148168	-0.718213
H	1.607916	-3.008449	-0.990592
O	0.256574	0.807551	3.617156
H	0.464804	1.653854	3.175331
H	0.789804	0.160113	3.142402
O	1.236507	-1.053963	1.221452
H	1.790857	-1.565184	0.600008
H	1.084372	-0.192901	0.770496
O	-2.506587	-0.838166	-1.213693
H	-2.201492	-1.409513	-0.493397
H	-2.374098	0.062496	-0.861990
O	0.042721	-3.646833	-1.306166
H	-0.416199	-3.311252	-0.517439
H	-0.226860	-3.020895	-2.006723
O	-1.966993	1.597861	0.129555
H	-2.106306	1.120475	0.980736
H	-0.999532	1.508224	-0.021350
O	-2.173811	0.129206	2.435254
H	-1.950674	-0.710953	2.005699
H	-1.345448	0.386917	2.891645
O	0.745385	1.329218	0.013442
H	1.294540	1.504009	-0.790674
H	0.957949	2.015488	0.673513
O	-1.574124	4.106357	1.270679
H	-1.821318	3.270595	0.822092
H	-1.353233	-1.215465	-2.414860
H	-1.333831	4.700848	0.552871
H	-1.162053	-1.828296	-3.832374

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.962007
O1	H40	0.988379
H2	O10	0.962112
H3	O12	0.994361
O4	H8	0.975056
O4	H5	0.974181
O6	H7	0.962077
O6	H9	0.986501
O10	H11	0.988771
O12	H13	0.963126
O14	H15	0.962394
O14	H16	0.988615
O17	H18	0.977138
O17	H19	0.963795
O20	H21	0.977161
O20	H22	0.983836
O23	H24	0.968683
O23	H25	0.975931
O26	H27	0.972272
O26	H28	0.977370
O29	H30	0.985807
O29	H31	0.983254
O32	H33	0.969626
O32	H34	0.980251
O35	H37	0.975625
O35	H36	0.989306
O38	H39	0.980221
O38	H41	0.962501

Solvation input


CPCM Dielectric	-0.09713993Eh
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	-1068.05140931	Eh
Nuclear Repulsion	1284.97465595	Eh
Electronic Energy	-2353.02606526	Eh
One Electron Energy	-4034.60881965	Eh
Two Electron Energy	1681.58275440	Eh
Potential Energy	-2129.30786581	Eh
Kinetic Energy	1061.25645650	Eh
Virial Ratio	2.00640274

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26482	0.18406	1.44888
y	0.03575	0.15543	0.19119
z	-0.89684	-0.08216	-0.97900
μ [Debye]			4.47115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05140931	Eh
Dispersion correction	-0.0187732	Eh
Final Single Point Energy	-1067.93464448	Eh
CPCM Dielectric	-0.09713993	Eh
Nuclear Repulsion	1284.97465595	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF316_orca
O	-0.678008	-1.569083	-3.045080
H	1.648513	2.158811	-2.802978
H	-0.241812	-1.821236	1.107069
O	2.051982	-0.878084	-3.095235
H	1.092853	-1.038678	-3.153762
O	0.781992	3.109626	2.151470
H	1.405203	3.805677	2.380501
H	2.327376	-1.427302	-2.337917
H	-0.056503	3.560233	1.893413
O	2.202574	1.651453	-2.202053
H	2.170444	0.727937	-2.553618
O	-1.126635	-2.255392	0.976703
H	-1.203906	-2.909256	1.679650
O	2.436487	-2.493844	-0.821862
H	3.134567	-3.148472	-0.719371
H	1.610393	-3.006166	-1.000605
O	0.255427	0.809572	3.618180
H	0.463832	1.655799	3.176573
H	0.789939	0.162516	3.144566
O	1.236781	-1.056139	1.224515
H	1.791563	-1.567659	0.603738
H	1.085231	-0.195213	0.773282
O	-2.507006	-0.839158	-1.214917
H	-2.202078	-1.410576	-0.494600
H	-2.374098	0.061262	-0.862797
O	0.043087	-3.646509	-1.305959
H	-0.416092	-3.310366	-0.517651
H	-0.226892	-3.021156	-2.006903
O	-1.964921	1.597199	0.129136
H	-2.105549	1.119025	0.979720
H	-0.997466	1.506264	-0.020554
O	-2.174048	0.129194	2.435144
H	-1.950620	-0.711216	2.006139
H	-1.345329	0.387185	2.891136
O	0.747620	1.327965	0.015767
H	1.295976	1.503199	-0.788777
H	0.959576	2.014846	0.675216
O	-1.573735	4.107197	1.268812
H	-1.820759	3.271190	0.820853
H	-1.354156	-1.215735	-2.416726
H	-1.333009	4.701110	0.550542
H	-1.163900	-1.827609	-3.834158

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.962066
O1	H40	0.988362
H2	O10	0.962033
H3	O12	0.994182
O4	H8	0.975199
O4	H5	0.974240
O6	H7	0.961943
O6	H9	0.986263
O10	H11	0.988692
O12	H13	0.963142
O14	H15	0.962475
O14	H16	0.988359
O17	H18	0.977011
O17	H19	0.963688
O20	H21	0.977139
O20	H22	0.983754
O23	H24	0.968688
O23	H25	0.975915
O26	H27	0.972248
O26	H28	0.977383
O29	H30	0.985860
O29	H31	0.983181
O32	H33	0.969667
O32	H34	0.980440
O35	H37	0.975502
O35	H36	0.989289
O38	H39	0.980100
O38	H41	0.962597

Solvation input


CPCM Dielectric	-0.09714518Eh
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	-1068.05135666	Eh
Nuclear Repulsion	1284.78894135	Eh
Electronic Energy	-2352.84029802	Eh
One Electron Energy	-4034.23820224	Eh
Two Electron Energy	1681.39790422	Eh
Potential Energy	-2129.30831765	Eh
Kinetic Energy	1061.25696098	Eh
Virial Ratio	2.00640222

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26527	0.18431	1.44958
y	0.03031	0.15464	0.18495
z	-0.91331	-0.08327	-0.99658
μ [Debye]			4.49593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05135666	Eh
Dispersion correction	-0.01876627	Eh
Final Single Point Energy	-1067.93466409	Eh
CPCM Dielectric	-0.09714518	Eh
Nuclear Repulsion	1284.78894135	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF316_orca
O	-0.678008	-1.569083	-3.045080
H	1.648513	2.158811	-2.802978
H	-0.241812	-1.821236	1.107069
O	2.051982	-0.878084	-3.095235
H	1.092853	-1.038678	-3.153762
O	0.781992	3.109626	2.151470
H	1.405203	3.805677	2.380501
H	2.327376	-1.427302	-2.337917
H	-0.056503	3.560233	1.893413
O	2.202574	1.651453	-2.202053
H	2.170444	0.727937	-2.553618
O	-1.126635	-2.255392	0.976703
H	-1.203906	-2.909256	1.679650
O	2.436487	-2.493844	-0.821862
H	3.134567	-3.148472	-0.719371
H	1.610393	-3.006166	-1.000605
O	0.255427	0.809572	3.618180
H	0.463832	1.655799	3.176573
H	0.789939	0.162516	3.144566
O	1.236781	-1.056139	1.224515
H	1.791563	-1.567659	0.603738
H	1.085231	-0.195213	0.773282
O	-2.507006	-0.839158	-1.214917
H	-2.202078	-1.410576	-0.494600
H	-2.374098	0.061262	-0.862797
O	0.043087	-3.646509	-1.305959
H	-0.416092	-3.310366	-0.517651
H	-0.226892	-3.021156	-2.006903
O	-1.964921	1.597199	0.129136
H	-2.105549	1.119025	0.979720
H	-0.997466	1.506264	-0.020554
O	-2.174048	0.129194	2.435144
H	-1.950620	-0.711216	2.006139
H	-1.345329	0.387185	2.891136
O	0.747620	1.327965	0.015767
H	1.295976	1.503199	-0.788777
H	0.959576	2.014846	0.675216
O	-1.573735	4.107197	1.268812
H	-1.820759	3.271190	0.820853
H	-1.354156	-1.215735	-2.416726
H	-1.333009	4.701110	0.550542
H	-1.163900	-1.827609	-3.834158

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H42	0.962066
O1	H40	0.988362
H2	O10	0.962033
H3	O12	0.994182
O4	H8	0.975199
O4	H5	0.974240
O6	H7	0.961943
O6	H9	0.986263
O10	H11	0.988692
O12	H13	0.963142
O14	H15	0.962475
O14	H16	0.988359
O17	H18	0.977011
O17	H19	0.963688
O20	H21	0.977139
O20	H22	0.983754
O23	H24	0.968688
O23	H25	0.975915
O26	H27	0.972248
O26	H28	0.977383
O29	H30	0.985860
O29	H31	0.983181
O32	H33	0.969667
O32	H34	0.980440
O35	H37	0.975502
O35	H36	0.989289
O38	H39	0.980100
O38	H41	0.962597

Solvation input


CPCM Dielectric	-0.09713172Eh
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	-1068.05134660	Eh
Nuclear Repulsion	1284.78894135	Eh
Electronic Energy	-2352.84028795	Eh
One Electron Energy	-4034.23859153	Eh
Two Electron Energy	1681.39830358	Eh
Potential Energy	-2129.30842349	Eh
Kinetic Energy	1061.25707689	Eh
Virial Ratio	2.00640210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.26527	0.18428	1.44955
y	0.03031	0.15456	0.18488
z	-0.91331	-0.08270	-0.99602
μ [Debye]			4.49506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0513466	Eh
Dispersion correction	-0.01876627	Eh
Final Single Point Energy	-1067.93465402	Eh
CPCM Dielectric	-0.09713172	Eh
Nuclear Repulsion	1284.78894135	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF316_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496945
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
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

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