/15H2O/14H2OH3O/water CONF8

Title:	/15H2O/14H2OH3O/water CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497055
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF8_orca
O	-2.543695	0.431053	2.161676
H	-2.429678	3.793981	1.688103
H	-4.303590	-0.626357	-0.847882
O	3.487293	0.468678	-0.267731
H	3.024124	1.315616	-0.451991
O	2.189400	-3.208514	0.754390
H	1.213369	-3.290873	0.802656
H	4.429230	0.664633	-0.292376
H	2.537898	-4.104341	0.806310
O	-2.041995	3.011919	1.282929
H	-1.065648	3.070894	1.437978
O	-3.377519	-0.489804	-0.625002
H	-3.173771	0.421673	-0.911912
O	-0.196190	-0.355140	1.040392
H	0.649836	-0.296662	1.541254
H	-1.044686	-3.339538	1.488873
O	0.293044	-1.116110	-2.522898
H	-0.498596	-1.703001	-2.182907
H	0.120645	-0.198738	-2.111993
O	2.500189	-1.778028	-1.545529
H	2.397268	-2.367249	-0.763957
H	2.885081	-0.953035	-1.180287
O	-0.521693	-2.996377	0.756502
H	-0.451699	-2.019660	0.909637
H	1.195206	-1.441198	-2.100515
O	2.319825	-0.513300	2.073743
H	2.374928	-1.462539	1.890093
H	2.792630	-0.112670	1.318051
O	0.590148	3.054875	1.773284
H	0.718738	2.182320	2.160335
H	1.089367	3.023148	0.932582
O	-0.106268	1.051120	-1.238699
H	-0.153324	0.602850	-0.354247
H	-0.986590	1.476163	-1.361151
O	1.928489	2.658229	-0.623535
H	1.159819	2.148114	-0.974332
H	2.113970	3.343724	-1.274063
O	-2.587451	2.107391	-1.193385
H	-2.928334	2.768662	-1.804424
H	-2.465967	2.556651	-0.325300
O	-1.675530	-2.415078	-1.648305
H	-1.333830	-2.787461	-0.806557
H	-2.999106	0.062588	1.390688
H	-2.304063	-1.717236	-1.357117
H	-2.459115	1.382517	1.954968
H	-0.937903	-0.036735	1.604354

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	0.968291
O1	H45	0.977326
H2	O10	0.962333
H3	O12	0.962252
O4	H5	0.982742
O4	H8	0.962419
O6	H7	0.980688
O6	H9	0.962628
O10	H11	0.990339
O12	H13	0.977047
O14	H46	0.984669
O14	H15	0.984907
H16	O23	0.963145
O17	H19	1.019870
O17	H25	1.047848
O17	H18	1.042463
O20	H21	0.984189
O20	H22	0.980896
O23	H24	0.991123
O26	H27	0.968410
O26	H28	0.977302
O29	H31	0.978267
O29	H30	0.963170
O32	H34	0.985202
O32	H33	0.992681
O35	H37	0.963065
O35	H36	0.986980
O38	H40	0.984969
O38	H39	0.962730
O41	H42	0.981819
O41	H44	0.983274

Solvation input


CPCM Dielectric	-0.15800800Eh
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	-1144.80634937	Eh
Nuclear Repulsion	1514.32523474	Eh
Electronic Energy	-2659.13158411	Eh
One Electron Energy	-4578.12845469	Eh
Two Electron Energy	1918.99687058	Eh
Potential Energy	-2282.20170689	Eh
Kinetic Energy	1137.39535752	Eh
Virial Ratio	2.00651576

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13368	0.02044	-1.11324
y	2.10663	-0.02217	2.08446
z	0.37926	-1.03792	-0.65865
μ [Debye]			6.23550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80634937	Eh
Dispersion correction	-0.02228198	Eh
Final Single Point Energy	-1144.67669331	Eh
CPCM Dielectric	-0.158008	Eh
Nuclear Repulsion	1514.32523474	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF8_orca
O	-2.542719	0.433006	2.162806
H	-2.427809	3.795370	1.685014
H	-4.303195	-0.626411	-0.848582
O	3.485418	0.467133	-0.267580
H	3.023572	1.314556	-0.452786
O	2.191058	-3.209143	0.754122
H	1.214951	-3.288616	0.803222
H	4.427296	0.662988	-0.292755
H	2.535185	-4.106362	0.802419
O	-2.042652	3.011674	1.280778
H	-1.065788	3.069499	1.433282
O	-3.377141	-0.491198	-0.624544
H	-3.173454	0.420557	-0.910771
O	-0.197618	-0.355578	1.040467
H	0.649097	-0.297412	1.539522
H	-1.043042	-3.343512	1.486033
O	0.292746	-1.115430	-2.523592
H	-0.499188	-1.701960	-2.184174
H	0.121319	-0.198556	-2.111282
O	2.499404	-1.779083	-1.546060
H	2.397047	-2.367920	-0.763793
H	2.883342	-0.954285	-1.179568
O	-0.521281	-2.997226	0.754412
H	-0.451028	-2.021807	0.912998
H	1.195012	-1.442138	-2.102681
O	2.319321	-0.511127	2.074182
H	2.376914	-1.460281	1.891996
H	2.791871	-0.109442	1.319027
O	0.589825	3.057186	1.775389
H	0.718649	2.184644	2.162100
H	1.094247	3.025213	0.938472
O	-0.106812	1.051830	-1.237386
H	-0.154687	0.603774	-0.352802
H	-0.987507	1.476402	-1.358729
O	1.928697	2.659115	-0.622452
H	1.162167	2.147026	-0.975074
H	2.114393	3.344967	-1.272110
O	-2.588172	2.106331	-1.192488
H	-2.928189	2.765709	-1.805626
H	-2.468942	2.557771	-0.325570
O	-1.675864	-2.415841	-1.649009
H	-1.334340	-2.787096	-0.807149
H	-2.997204	0.063840	1.391575
H	-2.305027	-1.718953	-1.357365
H	-2.458460	1.383634	1.952896
H	-0.937144	-0.035710	1.605839

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	0.968317
O1	H45	0.977167
H2	O10	0.962254
H3	O12	0.962316
O4	H5	0.982715
O4	H8	0.962355
O6	H7	0.980567
O6	H9	0.962163
O10	H11	0.990386
O12	H13	0.977093
O14	H46	0.984307
O14	H15	0.984564
H16	O23	0.963025
O17	H19	1.019826
O17	H25	1.047849
O17	H18	1.042296
O20	H21	0.984453
O20	H22	0.980824
O23	H24	0.990721
O26	H27	0.968195
O26	H28	0.977197
O29	H31	0.977698
O29	H30	0.963053
O32	H34	0.985195
O32	H33	0.992741
O35	H37	0.962773
O35	H36	0.986988
O38	H40	0.984663
O38	H39	0.962460
O41	H42	0.981426
O41	H44	0.983135

Solvation input


CPCM Dielectric	-0.15802360Eh
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	-1144.80633753	Eh
Nuclear Repulsion	1514.26873480	Eh
Electronic Energy	-2659.07507233	Eh
One Electron Energy	-4578.01201268	Eh
Two Electron Energy	1918.93694034	Eh
Potential Energy	-2282.21082316	Eh
Kinetic Energy	1137.40448562	Eh
Virial Ratio	2.00650767

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12391	0.02137	-1.10254
y	2.10475	-0.02143	2.08332
z	0.37611	-1.03686	-0.66074
μ [Debye]			6.22215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80633753	Eh
Dispersion correction	-0.02227953	Eh
Final Single Point Energy	-1144.67672274	Eh
CPCM Dielectric	-0.1580236	Eh
Nuclear Repulsion	1514.2687348	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF8_orca
O	-2.540470	0.438127	2.164636
H	-2.429192	3.798012	1.677607
H	-4.302324	-0.627536	-0.848656
O	3.482068	0.462487	-0.268374
H	3.022502	1.311070	-0.453363
O	2.194140	-3.209888	0.753196
H	1.218042	-3.287655	0.799696
H	4.423854	0.658629	-0.293608
H	2.533060	-4.109006	0.795424
O	-2.042482	3.013630	1.276421
H	-1.066482	3.073063	1.433202
O	-3.376230	-0.494569	-0.622898
H	-3.172521	0.417198	-0.909405
O	-0.198363	-0.356709	1.041046
H	0.648206	-0.298601	1.539358
H	-1.039958	-3.349319	1.482881
O	0.292159	-1.114739	-2.524563
H	-0.500221	-1.701190	-2.187543
H	0.119541	-0.198666	-2.111621
O	2.497743	-1.782454	-1.548101
H	2.397223	-2.370620	-0.764526
H	2.881510	-0.958344	-1.179878
O	-0.519699	-3.000786	0.751425
H	-0.456322	-2.025534	0.910052
H	1.193163	-1.442154	-2.101747
O	2.319619	-0.505018	2.076049
H	2.378357	-1.454503	1.898225
H	2.791183	-0.104523	1.319795
O	0.591631	3.063154	1.781322
H	0.719870	2.188924	2.164335
H	1.094902	3.029550	0.944614
O	-0.106431	1.052760	-1.236086
H	-0.154426	0.602683	-0.352361
H	-0.988793	1.475306	-1.354170
O	1.931724	2.660008	-0.620106
H	1.160357	2.152757	-0.968849
H	2.117584	3.346303	-1.268770
O	-2.589422	2.102871	-1.191268
H	-2.928325	2.759561	-1.807479
H	-2.469617	2.558260	-0.326699
O	-1.676704	-2.418119	-1.650921
H	-1.333632	-2.787578	-0.809256
H	-2.995123	0.069142	1.393360
H	-2.305541	-1.721862	-1.357487
H	-2.456039	1.387812	1.950391
H	-0.935833	-0.034819	1.607181

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	0.968363
O1	H45	0.977206
H2	O10	0.962159
H3	O12	0.962443
O4	H5	0.982606
O4	H8	0.962325
O6	H7	0.980294
O6	H9	0.961802
O10	H11	0.990297
O12	H13	0.977191
O14	H46	0.983862
O14	H15	0.984058
H16	O23	0.962898
O17	H19	1.019563
O17	H25	1.047751
O17	H18	1.041813
O20	H21	0.984903
O20	H22	0.980827
O23	H24	0.990099
O26	H27	0.967778
O26	H28	0.977082
O29	H31	0.976981
O29	H30	0.963028
O32	H34	0.985420
O32	H33	0.992896
O35	H37	0.962450
O35	H36	0.986880
O38	H40	0.984486
O38	H39	0.962192
O41	H42	0.981121
O41	H44	0.983012

Solvation input


CPCM Dielectric	-0.15835017Eh
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	-1144.80625016	Eh
Nuclear Repulsion	1513.93511230	Eh
Electronic Energy	-2658.74136245	Eh
One Electron Energy	-4577.32296828	Eh
Two Electron Energy	1918.58160583	Eh
Potential Energy	-2282.21806883	Eh
Kinetic Energy	1137.41181868	Eh
Virial Ratio	2.00650110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13680	0.02163	-1.11517
y	2.10700	-0.01985	2.08715
z	0.36905	-1.03560	-0.66655
μ [Debye]			6.24894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80625016	Eh
Dispersion correction	-0.02227029	Eh
Final Single Point Energy	-1144.67674353	Eh
CPCM Dielectric	-0.15835017	Eh
Nuclear Repulsion	1513.9351123	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF8_orca
O	-2.540163	0.440894	2.165654
H	-2.429618	3.800411	1.675558
H	-4.302173	-0.628846	-0.847258
O	3.480713	0.461268	-0.268566
H	3.021497	1.310346	-0.452513
O	2.194253	-3.210651	0.750683
H	1.218232	-3.288792	0.799348
H	4.422676	0.656972	-0.294192
H	2.533436	-4.110052	0.792357
O	-2.042671	3.015839	1.274776
H	-1.067027	3.075686	1.431891
O	-3.375975	-0.495952	-0.621885
H	-3.172227	0.415663	-0.908939
O	-0.198146	-0.357090	1.041283
H	0.648237	-0.296376	1.539857
H	-1.040070	-3.352011	1.480793
O	0.291248	-1.114662	-2.524992
H	-0.499333	-1.701321	-2.185214
H	0.120719	-0.198662	-2.111275
O	2.496976	-1.783397	-1.549518
H	2.395438	-2.371662	-0.766142
H	2.880243	-0.959124	-1.180749
O	-0.520185	-3.002638	0.749323
H	-0.451950	-2.028360	0.911782
H	1.193733	-1.443175	-2.105868
O	2.319780	-0.502090	2.077536
H	2.378419	-1.451889	1.901900
H	2.791498	-0.103563	1.320153
O	0.590950	3.065805	1.784170
H	0.719765	2.191525	2.167275
H	1.094406	3.032729	0.947340
O	-0.106042	1.052889	-1.235350
H	-0.154266	0.603023	-0.351573
H	-0.988591	1.475065	-1.354222
O	1.931894	2.660936	-0.617837
H	1.164067	2.150741	-0.969541
H	2.118834	3.346875	-1.266843
O	-2.589499	2.100882	-1.192113
H	-2.928589	2.757780	-1.808239
H	-2.470358	2.555601	-0.326758
O	-1.677893	-2.418693	-1.652923
H	-1.334809	-2.790164	-0.811901
H	-2.995464	0.072124	1.394660
H	-2.306054	-1.722241	-1.358194
H	-2.455336	1.390853	1.951742
H	-0.936286	-0.035400	1.606921

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	0.968361
O1	H45	0.977433
H2	O10	0.962241
H3	O12	0.962443
O4	H5	0.982675
O4	H8	0.962419
O6	H7	0.980353
O6	H9	0.962135
O10	H11	0.990024
O12	H13	0.977218
O14	H46	0.984013
O14	H15	0.984188
H16	O23	0.963011
O17	H19	1.019460
O17	H25	1.047886
O17	H18	1.041459
O20	H21	0.984908
O20	H22	0.980974
O23	H24	0.990084
O26	H27	0.967680
O26	H28	0.977226
O29	H31	0.977162
O29	H30	0.963187
O32	H34	0.985523
O32	H33	0.992858
O35	H37	0.962636
O35	H36	0.986688
O38	H40	0.984786
O38	H39	0.962345
O41	H42	0.981333
O41	H44	0.983106

Solvation input


CPCM Dielectric	-0.15833457Eh
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	-1144.80618987	Eh
Nuclear Repulsion	1513.67841262	Eh
Electronic Energy	-2658.48460249	Eh
One Electron Energy	-4576.82098427	Eh
Two Electron Energy	1918.33638178	Eh
Potential Energy	-2282.21193796	Eh
Kinetic Energy	1137.40574809	Eh
Virial Ratio	2.00650642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12652	0.02231	-1.10421
y	2.10041	-0.01833	2.08209
z	0.37288	-1.03439	-0.66150
μ [Debye]			6.22193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80618987	Eh
Dispersion correction	-0.02226074	Eh
Final Single Point Energy	-1144.67675391	Eh
CPCM Dielectric	-0.15833457	Eh
Nuclear Repulsion	1513.67841262	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF8_orca
O	-2.540163	0.440894	2.165654
H	-2.429618	3.800411	1.675558
H	-4.302173	-0.628846	-0.847258
O	3.480713	0.461268	-0.268566
H	3.021497	1.310346	-0.452513
O	2.194253	-3.210651	0.750683
H	1.218232	-3.288792	0.799348
H	4.422676	0.656972	-0.294192
H	2.533436	-4.110052	0.792357
O	-2.042671	3.015839	1.274776
H	-1.067027	3.075686	1.431891
O	-3.375975	-0.495952	-0.621885
H	-3.172227	0.415663	-0.908939
O	-0.198146	-0.357090	1.041283
H	0.648237	-0.296376	1.539857
H	-1.040070	-3.352011	1.480793
O	0.291248	-1.114662	-2.524992
H	-0.499333	-1.701321	-2.185214
H	0.120719	-0.198662	-2.111275
O	2.496976	-1.783397	-1.549518
H	2.395438	-2.371662	-0.766142
H	2.880243	-0.959124	-1.180749
O	-0.520185	-3.002638	0.749323
H	-0.451950	-2.028360	0.911782
H	1.193733	-1.443175	-2.105868
O	2.319780	-0.502090	2.077536
H	2.378419	-1.451889	1.901900
H	2.791498	-0.103563	1.320153
O	0.590950	3.065805	1.784170
H	0.719765	2.191525	2.167275
H	1.094406	3.032729	0.947340
O	-0.106042	1.052889	-1.235350
H	-0.154266	0.603023	-0.351573
H	-0.988591	1.475065	-1.354222
O	1.931894	2.660936	-0.617837
H	1.164067	2.150741	-0.969541
H	2.118834	3.346875	-1.266843
O	-2.589499	2.100882	-1.192113
H	-2.928589	2.757780	-1.808239
H	-2.470358	2.555601	-0.326758
O	-1.677893	-2.418693	-1.652923
H	-1.334809	-2.790164	-0.811901
H	-2.995464	0.072124	1.394660
H	-2.306054	-1.722241	-1.358194
H	-2.455336	1.390853	1.951742
H	-0.936286	-0.035400	1.606921

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	0.968361
O1	H45	0.977433
H2	O10	0.962241
H3	O12	0.962443
O4	H5	0.982675
O4	H8	0.962419
O6	H7	0.980353
O6	H9	0.962135
O10	H11	0.990024
O12	H13	0.977218
O14	H46	0.984013
O14	H15	0.984188
H16	O23	0.963011
O17	H19	1.019460
O17	H25	1.047886
O17	H18	1.041459
O20	H21	0.984908
O20	H22	0.980974
O23	H24	0.990084
O26	H27	0.967680
O26	H28	0.977226
O29	H31	0.977162
O29	H30	0.963187
O32	H34	0.985523
O32	H33	0.992858
O35	H37	0.962636
O35	H36	0.986688
O38	H40	0.984786
O38	H39	0.962345
O41	H42	0.981333
O41	H44	0.983106

Solvation input


CPCM Dielectric	-0.15833380Eh
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	-1144.80621019	Eh
Nuclear Repulsion	1513.67841262	Eh
Electronic Energy	-2658.48462282	Eh
One Electron Energy	-4576.82210513	Eh
Two Electron Energy	1918.33748231	Eh
Potential Energy	-2282.21322965	Eh
Kinetic Energy	1137.40701946	Eh
Virial Ratio	2.00650531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12652	0.02229	-1.10423
y	2.10041	-0.01830	2.08212
z	0.37288	-1.03433	-0.66144
μ [Debye]			6.22198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80621019	Eh
Dispersion correction	-0.02226074	Eh
Final Single Point Energy	-1144.67677424	Eh
CPCM Dielectric	-0.1583338	Eh
Nuclear Repulsion	1513.67841262	Eh

Report data

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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

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