/15H2O/14H2OH3O/water CONF220

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF220_orca
O	-0.737532	-1.683233	3.253067
H	-1.263349	2.206405	0.972533
H	-3.826576	-0.454113	-2.963715
O	-3.826667	-0.110954	0.481077
H	-3.762416	-0.248748	-0.482383
O	3.628579	-0.787064	1.252843
H	4.109021	-1.175874	1.989635
H	-3.267824	0.670562	0.636686
H	2.701953	-0.665494	1.562947
O	-2.146597	2.185232	0.529618
H	-2.565440	3.026420	0.738054
O	-3.190247	-0.458404	-2.242151
H	-2.690339	0.378936	-2.317005
O	0.995707	-0.358655	1.703783
H	0.777105	-0.651043	0.790270
H	-2.081013	-1.849674	-1.791274
O	0.794553	1.147478	-2.094486
H	1.322152	1.798554	-1.439455
H	0.759209	0.214496	-1.647364
O	3.062527	-2.327487	-0.960592
H	2.927681	-3.238574	-0.671380
H	3.363245	-1.858603	-0.153047
O	-1.485592	-2.493952	-1.364322
H	-1.821730	-2.547502	-0.448625
H	-0.162811	1.472099	-2.135664
O	-1.690061	1.851300	-2.065938
H	-1.877038	2.050926	-1.110256
H	-1.918291	2.647955	-2.558039
O	4.356852	1.599910	0.101791
H	4.728764	1.325965	-0.742802
H	4.144268	0.759918	0.559201
O	0.688028	-1.068553	-0.916740
H	1.509779	-1.608486	-1.027489
H	-0.101826	-1.640304	-1.128161
O	0.318421	2.184024	1.566018
H	0.455799	2.615268	2.415979
H	0.567156	1.228648	1.695195
O	1.972367	2.666003	-0.538012
H	1.426606	2.599734	0.277728
H	2.853860	2.280068	-0.300819
O	-2.474456	-2.277356	1.253543
H	-3.130558	-2.938257	1.497996
H	-0.322315	-2.517138	3.500884
H	-2.994192	-1.462228	1.026015
H	-1.398557	-1.927070	2.567190
H	0.397500	-0.870325	2.305930

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	0.983279
O1	H43	0.963958
H2	O10	0.988306
H3	O12	0.962075
O4	H5	0.975382
O4	H8	0.973287
O6	H9	0.984672
O6	H7	0.961697
O10	H11	0.962534
O12	H13	0.978085
O14	H15	0.983760
O14	H46	0.991080
H16	O23	0.975658
O17	H19	1.035192
O17	H18	1.063638
O17	H25	1.011741
O20	H21	0.965353
O20	H22	0.981026
O23	H24	0.976912
O26	H27	0.994052
O26	H28	0.963801
O29	H31	0.979797
O29	H30	0.962653
O32	H33	0.989478
O32	H34	0.997731
O35	H36	0.962953
O35	H37	0.995640
O38	H40	0.991078
O38	H39	0.983706
O41	H44	0.993141
O41	H42	0.962817

Solvation input


CPCM Dielectric	-0.16191349Eh
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	-1144.80507823	Eh
Nuclear Repulsion	1471.72776315	Eh
Electronic Energy	-2616.53284138	Eh
One Electron Energy	-4494.09450106	Eh
Two Electron Energy	1877.56165968	Eh
Potential Energy	-2282.24253995	Eh
Kinetic Energy	1137.43746172	Eh
Virial Ratio	2.00647738

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40118	0.18236	-1.21882
y	-0.43006	0.81397	0.38391
z	1.41180	-0.63398	0.77781
μ [Debye]			3.80243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80507823	Eh
Dispersion correction	-0.02048487	Eh
Final Single Point Energy	-1144.6773428	Eh
CPCM Dielectric	-0.16191349	Eh
Nuclear Repulsion	1471.72776315	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF220_orca
O	-0.734851	-1.686314	3.251865
H	-1.263205	2.207967	0.972721
H	-3.825858	-0.454350	-2.964928
O	-3.825701	-0.109883	0.482045
H	-3.761891	-0.248099	-0.481329
O	3.628703	-0.790508	1.253379
H	4.110570	-1.170422	1.994933
H	-3.265729	0.671175	0.636841
H	2.702728	-0.663513	1.563457
O	-2.146153	2.185568	0.529602
H	-2.567528	3.025250	0.740512
O	-3.190292	-0.458325	-2.242518
H	-2.689883	0.378726	-2.317809
O	0.996833	-0.358349	1.704517
H	0.778170	-0.650098	0.790946
H	-2.080900	-1.848878	-1.791651
O	0.793881	1.147248	-2.094363
H	1.320517	1.799312	-1.439664
H	0.761699	0.214259	-1.647278
O	3.059281	-2.331919	-0.958549
H	2.921473	-3.237667	-0.662762
H	3.367753	-1.857108	-0.158285
O	-1.485938	-2.494275	-1.365531
H	-1.821732	-2.547316	-0.449613
H	-0.164116	1.470088	-2.135390
O	-1.690635	1.852483	-2.066461
H	-1.878332	2.052476	-1.111175
H	-1.918028	2.648857	-2.559446
O	4.353168	1.598328	0.100830
H	4.731843	1.327379	-0.741497
H	4.143449	0.756428	0.555872
O	0.687512	-1.068681	-0.916120
H	1.508579	-1.609281	-1.026359
H	-0.102557	-1.639009	-1.129367
O	0.319341	2.185098	1.567008
H	0.456138	2.616084	2.417268
H	0.568391	1.229936	1.695864
O	1.971147	2.667164	-0.539332
H	1.426886	2.600545	0.277331
H	2.852783	2.281076	-0.303556
O	-2.474355	-2.278437	1.252588
H	-3.130394	-2.939574	1.496852
H	-0.323106	-2.520856	3.497393
H	-2.994170	-1.463138	1.026062
H	-1.399227	-1.927477	2.568160
H	0.399231	-0.871053	2.305545

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	0.983365
O1	H43	0.962434
H2	O10	0.988157
H3	O12	0.962204
O4	H5	0.975328
O4	H8	0.973438
O6	H9	0.984736
O6	H7	0.962514
O10	H11	0.962863
O12	H13	0.978127
O14	H15	0.983638
O14	H46	0.990570
H16	O23	0.975754
O17	H19	1.035079
O17	H18	1.063562
O17	H25	1.011764
O20	H21	0.962736
O20	H22	0.980318
O23	H24	0.976973
O26	H27	0.993881
O26	H28	0.963822
O29	H31	0.979715
O29	H30	0.962457
O32	H33	0.989218
O32	H34	0.997475
O35	H36	0.963018
O35	H37	0.995472
O38	H40	0.990927
O38	H39	0.983665
O41	H44	0.993093
O41	H42	0.962888

Solvation input


CPCM Dielectric	-0.16167685Eh
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	-1144.80501372	Eh
Nuclear Repulsion	1471.67602311	Eh
Electronic Energy	-2616.48103683	Eh
One Electron Energy	-4493.99389894	Eh
Two Electron Energy	1877.51286211	Eh
Potential Energy	-2282.25119201	Eh
Kinetic Energy	1137.44617829	Eh
Virial Ratio	2.00646961

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39134	0.18281	-1.20853
y	-0.40686	0.81564	0.40878
z	1.41345	-0.63386	0.77960
μ [Debye]			3.80032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80501372	Eh
Dispersion correction	-0.02048153	Eh
Final Single Point Energy	-1144.6773203	Eh
CPCM Dielectric	-0.16167685	Eh
Nuclear Repulsion	1471.67602311	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF220_orca
O	-0.732875	-1.690888	3.249496
H	-1.263617	2.208350	0.973519
H	-3.825006	-0.454916	-2.966385
O	-3.823833	-0.108282	0.483375
H	-3.760859	-0.246307	-0.479968
O	3.631460	-0.789219	1.256325
H	4.114705	-1.163528	2.000393
H	-3.263450	0.672856	0.637439
H	2.704158	-0.666360	1.564311
O	-2.146081	2.186202	0.529799
H	-2.568730	3.024852	0.743077
O	-3.189711	-0.458373	-2.243626
H	-2.690419	0.379322	-2.318776
O	0.999173	-0.357012	1.705926
H	0.780304	-0.648581	0.792476
H	-2.081093	-1.848022	-1.793159
O	0.792054	1.146469	-2.094595
H	1.319440	1.797511	-1.439433
H	0.758994	0.213460	-1.648133
O	3.058839	-2.333851	-0.953705
H	2.913438	-3.238733	-0.663807
H	3.361733	-1.863086	-0.150270
O	-1.486135	-2.493991	-1.367676
H	-1.822726	-2.547733	-0.452018
H	-0.165409	1.470808	-2.135476
O	-1.691505	1.854391	-2.067708
H	-1.878653	2.054834	-1.112609
H	-1.918269	2.650461	-2.561473
O	4.351198	1.598187	0.097774
H	4.730870	1.324153	-0.742912
H	4.140317	0.757899	0.555152
O	0.688010	-1.069037	-0.914886
H	1.509241	-1.609156	-1.024599
H	-0.101494	-1.640030	-1.127273
O	0.320957	2.187505	1.568104
H	0.457458	2.618460	2.418469
H	0.569874	1.232612	1.697058
O	1.970071	2.668081	-0.542111
H	1.425807	2.603991	0.274700
H	2.851077	2.281536	-0.304815
O	-2.474655	-2.280471	1.250402
H	-3.131464	-2.940908	1.494648
H	-0.320783	-2.524319	3.495019
H	-2.993217	-1.463995	1.025913
H	-1.395856	-1.933575	2.565214
H	0.402005	-0.870660	2.306036

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	0.983200
O1	H43	0.961618
H2	O10	0.987988
H3	O12	0.962285
O4	H5	0.975216
O4	H8	0.973623
O6	H9	0.984804
O6	H7	0.962949
O10	H11	0.963044
O12	H13	0.978097
O14	H15	0.983518
O14	H46	0.990240
H16	O23	0.975852
O17	H19	1.034856
O17	H18	1.063592
O17	H25	1.011732
O20	H21	0.961246
O20	H22	0.979220
O23	H24	0.977042
O26	H27	0.993688
O26	H28	0.963822
O29	H31	0.979668
O29	H30	0.962288
O32	H33	0.989033
O32	H34	0.997225
O35	H36	0.963055
O35	H37	0.995193
O38	H40	0.990908
O38	H39	0.983621
O41	H44	0.992943
O41	H42	0.962928

Solvation input


CPCM Dielectric	-0.16176650Eh
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	-1144.80497178	Eh
Nuclear Repulsion	1471.49051116	Eh
Electronic Energy	-2616.29548294	Eh
One Electron Energy	-4493.61458441	Eh
Two Electron Energy	1877.31910147	Eh
Potential Energy	-2282.25605792	Eh
Kinetic Energy	1137.45108613	Eh
Virial Ratio	2.00646523

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40425	0.18289	-1.22136
y	-0.40817	0.81844	0.41027
z	1.41921	-0.63500	0.78421
μ [Debye]			3.83383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80497178	Eh
Dispersion correction	-0.02047502	Eh
Final Single Point Energy	-1144.67733047	Eh
CPCM Dielectric	-0.1617665	Eh
Nuclear Repulsion	1471.49051116	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF220_orca
O	-0.732875	-1.690888	3.249496
H	-1.263617	2.208350	0.973519
H	-3.825006	-0.454916	-2.966385
O	-3.823833	-0.108282	0.483375
H	-3.760859	-0.246307	-0.479968
O	3.631460	-0.789219	1.256325
H	4.114705	-1.163528	2.000393
H	-3.263450	0.672856	0.637439
H	2.704158	-0.666360	1.564311
O	-2.146081	2.186202	0.529799
H	-2.568730	3.024852	0.743077
O	-3.189711	-0.458373	-2.243626
H	-2.690419	0.379322	-2.318776
O	0.999173	-0.357012	1.705926
H	0.780304	-0.648581	0.792476
H	-2.081093	-1.848022	-1.793159
O	0.792054	1.146469	-2.094595
H	1.319440	1.797511	-1.439433
H	0.758994	0.213460	-1.648133
O	3.058839	-2.333851	-0.953705
H	2.913438	-3.238733	-0.663807
H	3.361733	-1.863086	-0.150270
O	-1.486135	-2.493991	-1.367676
H	-1.822726	-2.547733	-0.452018
H	-0.165409	1.470808	-2.135476
O	-1.691505	1.854391	-2.067708
H	-1.878653	2.054834	-1.112609
H	-1.918269	2.650461	-2.561473
O	4.351198	1.598187	0.097774
H	4.730870	1.324153	-0.742912
H	4.140317	0.757899	0.555152
O	0.688010	-1.069037	-0.914886
H	1.509241	-1.609156	-1.024599
H	-0.101494	-1.640030	-1.127273
O	0.320957	2.187505	1.568104
H	0.457458	2.618460	2.418469
H	0.569874	1.232612	1.697058
O	1.970071	2.668081	-0.542111
H	1.425807	2.603991	0.274700
H	2.851077	2.281536	-0.304815
O	-2.474655	-2.280471	1.250402
H	-3.131464	-2.940908	1.494648
H	-0.320783	-2.524319	3.495019
H	-2.993217	-1.463995	1.025913
H	-1.395856	-1.933575	2.565214
H	0.402005	-0.870660	2.306036

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	0.983200
O1	H43	0.961618
H2	O10	0.987988
H3	O12	0.962285
O4	H5	0.975216
O4	H8	0.973623
O6	H9	0.984804
O6	H7	0.962949
O10	H11	0.963044
O12	H13	0.978097
O14	H15	0.983518
O14	H46	0.990240
H16	O23	0.975852
O17	H19	1.034856
O17	H18	1.063592
O17	H25	1.011732
O20	H21	0.961246
O20	H22	0.979220
O23	H24	0.977042
O26	H27	0.993688
O26	H28	0.963822
O29	H31	0.979668
O29	H30	0.962288
O32	H33	0.989033
O32	H34	0.997225
O35	H36	0.963055
O35	H37	0.995193
O38	H40	0.990908
O38	H39	0.983621
O41	H44	0.992943
O41	H42	0.962928

Solvation input


CPCM Dielectric	-0.16176706Eh
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	-1144.80495496	Eh
Nuclear Repulsion	1471.49051116	Eh
Electronic Energy	-2616.29546612	Eh
One Electron Energy	-4493.61366224	Eh
Two Electron Energy	1877.31819612	Eh
Potential Energy	-2282.25480802	Eh
Kinetic Energy	1137.44985307	Eh
Virial Ratio	2.00646631

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40425	0.18300	-1.22125
y	-0.40817	0.81822	0.41006
z	1.41921	-0.63507	0.78414
μ [Debye]			3.83337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80495496	Eh
Dispersion correction	-0.02047502	Eh
Final Single Point Energy	-1144.67731365	Eh
CPCM Dielectric	-0.16176706	Eh
Nuclear Repulsion	1471.49051116	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF220_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497029
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 )
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