/15H2O/15-agua/water CONF1

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF1_orca
O	2.470569	2.945177	0.439378
H	-1.550955	3.169178	0.016587
H	-0.003535	2.406134	-1.151032
O	3.547389	-0.827961	0.091718
H	4.499427	-0.918779	-0.016398
O	2.669944	1.043043	-1.660050
H	1.729462	0.819849	-1.732463
H	3.263150	-0.183722	-0.600296
H	2.685704	1.786039	-1.028596
O	-2.468234	2.961329	0.307285
H	-2.939462	3.799691	0.331135
O	-0.003690	3.289775	-0.755385
H	0.808171	3.292701	-0.214536
O	-2.825535	0.907837	-1.654188
H	-2.820553	1.686327	-1.069896
H	-3.157481	0.186660	-1.081175
O	-1.921328	-3.133213	-0.262317
H	-1.352930	-2.888334	-1.017289
H	-1.307118	-3.098030	0.493710
O	-2.537391	0.757583	2.038530
H	-2.559418	1.585859	1.524873
H	-2.962068	0.101701	1.454800
O	-3.534895	-1.051265	0.140386
H	-4.437021	-1.385560	0.153635
H	-2.951694	-1.839310	-0.007739
O	2.039382	-3.118876	-0.308271
H	2.619670	-2.340827	-0.188523
H	1.438271	-2.872338	-1.036191
O	-0.180439	0.311942	-1.345292
H	-1.128234	0.523860	-1.526447
H	-0.122927	0.212599	-0.366013
O	0.169491	-2.727153	1.566758
H	0.399648	-3.142280	2.403975
H	0.912178	-2.928327	0.941956
O	-0.021023	-0.005964	1.367096
H	0.020983	-0.977179	1.498942
H	-0.907664	0.277070	1.694328
O	0.040285	-2.278315	-2.073463
H	-0.017850	-1.314572	-1.870273
H	0.036025	-2.346422	-3.033282
O	2.468159	0.850756	2.131687
H	2.964001	0.247397	1.549292
H	2.496258	2.235268	1.127288
H	1.535933	0.586853	1.983918
H	3.148025	3.583517	0.684648

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	H45	0.962591
O1	H43	0.988863
H2	O10	0.984432
H3	O12	0.968172
O4	H8	0.987279
O4	H5	0.962452
O6	H9	0.975205
O6	H7	0.969312
O10	H11	0.962016
O12	H13	0.975523
O14	H15	0.973380
O14	H16	0.979096
O17	H18	0.976230
O17	H19	0.974715
O20	H21	0.974869
O20	H22	0.975332
O23	H25	0.991504
O23	H24	0.962164
O26	H28	0.975696
O26	H27	0.977974
O29	H30	0.987948
O29	H31	0.985984
O32	H33	0.962411
O32	H34	0.991177
O35	H37	0.986570
O35	H36	0.981023
O38	H40	0.962242
O38	H39	0.986644
O41	H44	0.980064
O41	H42	0.974210

Solvation input


CPCM Dielectric	-0.09055181Eh
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	-1144.34915485	Eh
Nuclear Repulsion	1472.65948956	Eh
Electronic Energy	-2617.00864441	Eh
One Electron Energy	-4515.09115103	Eh
Two Electron Energy	1898.08250662	Eh
Potential Energy	-2281.39964452	Eh
Kinetic Energy	1137.05048967	Eh
Virial Ratio	2.00641895

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42669	0.11369	0.54037
y	0.34596	-0.06326	0.28270
z	-0.10721	-0.02023	-0.12745
μ [Debye]			1.58361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34915485	Eh
Dispersion correction	-0.02122987	Eh
Final Single Point Energy	-1144.21996639	Eh
CPCM Dielectric	-0.09055181	Eh
Nuclear Repulsion	1472.65948956	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF1_orca
O	2.469644	2.943875	0.439935
H	-1.549782	3.169771	0.016431
H	-0.003942	2.409301	-1.150024
O	3.545900	-0.827699	0.093609
H	4.498044	-0.917929	-0.014508
O	2.669925	1.042770	-1.656630
H	1.729262	0.821498	-1.730460
H	3.262278	-0.183162	-0.598326
H	2.684172	1.786084	-1.025604
O	-2.466974	2.961478	0.307471
H	-2.938284	3.799593	0.330864
O	-0.004527	3.292440	-0.754722
H	0.808166	3.295005	-0.214805
O	-2.822710	0.907413	-1.653612
H	-2.820206	1.685624	-1.069148
H	-3.157697	0.186959	-1.081192
O	-1.921408	-3.134365	-0.261360
H	-1.354332	-2.889671	-1.016859
H	-1.305576	-3.099490	0.493269
O	-2.533257	0.757336	2.036927
H	-2.560025	1.585825	1.523773
H	-2.962541	0.102481	1.454834
O	-3.533444	-1.051667	0.142008
H	-4.436104	-1.384281	0.154457
H	-2.951346	-1.840520	-0.008239
O	2.037472	-3.116662	-0.309207
H	2.618203	-2.338243	-0.191722
H	1.437372	-2.870280	-1.038181
O	-0.180434	0.308724	-1.346754
H	-1.127540	0.523389	-1.527830
H	-0.124318	0.209448	-0.367172
O	0.169217	-2.727242	1.567304
H	0.399924	-3.141779	2.404427
H	0.912764	-2.926072	0.942739
O	-0.018917	-0.006231	1.364407
H	0.022098	-0.977442	1.498623
H	-0.904864	0.277946	1.692099
O	0.038449	-2.280624	-2.074596
H	-0.019082	-1.316665	-1.872711
H	0.034134	-2.349727	-3.034307
O	2.467986	0.851727	2.131761
H	2.963650	0.248243	1.549797
H	2.494313	2.235688	1.129477
H	1.536180	0.586308	1.984264
H	3.148833	3.580536	0.682295

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	H45	0.961963
O1	H43	0.988739
H2	O10	0.984546
H3	O12	0.967574
O4	H8	0.987240
O4	H5	0.962501
O6	H9	0.975147
O6	H7	0.969154
O10	H11	0.961830
O12	H13	0.975698
O14	H15	0.973251
O14	H16	0.979252
O17	H18	0.975822
O17	H19	0.974644
O20	H21	0.974904
O20	H22	0.975680
O23	H25	0.991817
O23	H24	0.962072
O26	H28	0.975821
O26	H27	0.978257
O29	H30	0.987866
O29	H31	0.986198
O32	H33	0.962207
O32	H34	0.991200
O35	H37	0.986428
O35	H36	0.981299
O38	H40	0.962205
O38	H39	0.986552
O41	H44	0.980033
O41	H42	0.973939

Solvation input


CPCM Dielectric	-0.09037679Eh
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	-1144.34928288	Eh
Nuclear Repulsion	1472.95760590	Eh
Electronic Energy	-2617.30688878	Eh
One Electron Energy	-4515.70585502	Eh
Two Electron Energy	1898.39896624	Eh
Potential Energy	-2281.40791542	Eh
Kinetic Energy	1137.05863254	Eh
Virial Ratio	2.00641185

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41610	0.11285	0.52895
y	0.35450	-0.06117	0.29333
z	-0.11389	-0.01942	-0.13331
μ [Debye]			1.57428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34928288	Eh
Dispersion correction	-0.02123623	Eh
Final Single Point Energy	-1144.22005019	Eh
CPCM Dielectric	-0.09037679	Eh
Nuclear Repulsion	1472.9576059	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF1_orca
O	2.467234	2.941195	0.441721
H	-1.547372	3.171686	0.015706
H	-0.004603	2.417036	-1.150631
O	3.541834	-0.825966	0.097374
H	4.494047	-0.915818	-0.011138
O	2.668873	1.043894	-1.650786
H	1.728163	0.822791	-1.722844
H	3.259245	-0.180993	-0.594790
H	2.681231	1.785868	-1.017901
O	-2.464463	2.961973	0.307074
H	-2.935912	3.799726	0.331301
O	-0.005720	3.298356	-0.753280
H	0.806667	3.297329	-0.212464
O	-2.819939	0.907573	-1.654728
H	-2.815511	1.683946	-1.068062
H	-3.153577	0.186812	-1.081652
O	-1.922002	-3.137174	-0.258619
H	-1.356331	-2.893585	-1.014821
H	-1.304404	-3.101078	0.494505
O	-2.529205	0.757625	2.035753
H	-2.552812	1.585145	1.520687
H	-2.955868	0.103317	1.450318
O	-3.530400	-1.051760	0.142808
H	-4.433530	-1.382645	0.157168
H	-2.948940	-1.842668	-0.002449
O	2.034335	-3.112146	-0.312526
H	2.613467	-2.332145	-0.193545
H	1.434725	-2.862989	-1.041325
O	-0.181092	0.302815	-1.350988
H	-1.128865	0.517510	-1.528951
H	-0.123340	0.204709	-0.370871
O	0.170032	-2.725607	1.567578
H	0.401463	-3.139773	2.404420
H	0.910269	-2.928432	0.940178
O	-0.016521	-0.005449	1.359066
H	0.026255	-0.976794	1.494799
H	-0.902861	0.276429	1.687729
O	0.034023	-2.285707	-2.077892
H	-0.023305	-1.321449	-1.877180
H	0.029459	-2.355704	-3.037489
O	2.466514	0.853160	2.133830
H	2.961368	0.249222	1.552089
H	2.496784	2.232224	1.130309
H	1.534747	0.589252	1.982927
H	3.146494	3.577994	0.680384

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	H45	0.961180
O1	H43	0.988770
H2	O10	0.984851
H3	O12	0.966754
O4	H8	0.987389
O4	H5	0.962579
O6	H9	0.975306
O6	H7	0.969027
O10	H11	0.961603
O12	H13	0.975938
O14	H15	0.973114
O14	H16	0.979401
O17	H18	0.975275
O17	H19	0.974641
O20	H21	0.975008
O20	H22	0.976163
O23	H25	0.992336
O23	H24	0.961943
O26	H28	0.976094
O26	H27	0.978750
O29	H30	0.987947
O29	H31	0.986706
O32	H33	0.961976
O32	H34	0.991322
O35	H37	0.986445
O35	H36	0.981715
O38	H40	0.962157
O38	H39	0.986593
O41	H44	0.980107
O41	H42	0.973676

Solvation input


CPCM Dielectric	-0.09065006Eh
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	-1144.34921216	Eh
Nuclear Repulsion	1473.42950352	Eh
Electronic Energy	-2617.77871568	Eh
One Electron Energy	-4516.61327991	Eh
Two Electron Energy	1898.83456423	Eh
Potential Energy	-2281.41150615	Eh
Kinetic Energy	1137.06229399	Eh
Virial Ratio	2.00640855

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42462	0.11338	0.53800
y	0.35072	-0.05776	0.29296
z	-0.11350	-0.01732	-0.13082
μ [Debye]			1.59219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34921216	Eh
Dispersion correction	-0.0212559	Eh
Final Single Point Energy	-1144.21988388	Eh
CPCM Dielectric	-0.09065006	Eh
Nuclear Repulsion	1473.42950352	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF1_orca
O	2.467195	2.940470	0.441034
H	-1.546654	3.171810	0.016177
H	-0.004415	2.417964	-1.150753
O	3.540418	-0.825606	0.098487
H	4.492608	-0.915343	-0.010264
O	2.668266	1.044186	-1.649239
H	1.727490	0.822739	-1.721308
H	3.257585	-0.180144	-0.593376
H	2.680514	1.786554	-1.016464
O	-2.464060	2.962149	0.306949
H	-2.935368	3.800089	0.331194
O	-0.005916	3.299357	-0.753119
H	0.806937	3.298993	-0.213048
O	-2.818921	0.906667	-1.654428
H	-2.814229	1.684169	-1.069068
H	-3.152064	0.186868	-1.080001
O	-1.922688	-3.138307	-0.257599
H	-1.356299	-2.895611	-1.013763
H	-1.305717	-3.101678	0.496096
O	-2.526725	0.757714	2.035176
H	-2.551782	1.585087	1.519833
H	-2.953270	0.102678	1.450550
O	-3.529087	-1.051898	0.144684
H	-4.432337	-1.382582	0.158535
H	-2.948065	-1.842291	-0.004665
O	2.033432	-3.111033	-0.313327
H	2.612052	-2.330526	-0.195180
H	1.432703	-2.863147	-1.041749
O	-0.179995	0.301108	-1.352289
H	-1.127395	0.518249	-1.530280
H	-0.122391	0.203369	-0.372126
O	0.169603	-2.726149	1.566708
H	0.401482	-3.139741	2.403832
H	0.912041	-2.924664	0.940496
O	-0.014934	-0.006127	1.357635
H	0.025156	-0.977606	1.492690
H	-0.900976	0.277805	1.685739
O	0.032432	-2.287457	-2.079194
H	-0.025160	-1.323187	-1.877914
H	0.027881	-2.357071	-3.038846
O	2.466257	0.853954	2.134513
H	2.961905	0.250344	1.552787
H	2.492026	2.232600	1.131288
H	1.534877	0.587881	1.984432
H	3.146247	3.577063	0.681938

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	H45	0.961456
O1	H43	0.989013
H2	O10	0.984957
H3	O12	0.966938
O4	H8	0.987568
O4	H5	0.962572
O6	H9	0.975533
O6	H7	0.969171
O10	H11	0.961698
O12	H13	0.975913
O14	H15	0.973231
O14	H16	0.979317
O17	H18	0.975439
O17	H19	0.974706
O20	H21	0.975065
O20	H22	0.976115
O23	H25	0.992277
O23	H24	0.961979
O26	H28	0.976177
O26	H27	0.978750
O29	H30	0.988128
O29	H31	0.986707
O32	H33	0.962083
O32	H34	0.991344
O35	H37	0.986580
O35	H36	0.981641
O38	H40	0.962184
O38	H39	0.986736
O41	H44	0.980198
O41	H42	0.973867

Solvation input


CPCM Dielectric	-0.09058996Eh
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	-1144.34937795	Eh
Nuclear Repulsion	1473.57739800	Eh
Electronic Energy	-2617.92677594	Eh
One Electron Energy	-4516.90813722	Eh
Two Electron Energy	1898.98136128	Eh
Potential Energy	-2281.41038436	Eh
Kinetic Energy	1137.06100642	Eh
Virial Ratio	2.00640983

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42020	0.11199	0.53219
y	0.36009	-0.05443	0.30566
z	-0.11253	-0.01671	-0.12924
μ [Debye]			1.59417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34937795	Eh
Dispersion correction	-0.02126181	Eh
Final Single Point Energy	-1144.21999906	Eh
CPCM Dielectric	-0.09058996	Eh
Nuclear Repulsion	1473.577398	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF1_orca
O	2.463420	2.940640	0.443748
H	-1.546387	3.173258	0.015611
H	-0.004477	2.420309	-1.154009
O	3.537211	-0.824854	0.100405
H	4.489458	-0.914594	-0.007614
O	2.666833	1.046240	-1.645017
H	1.726199	0.824115	-1.722039
H	3.254335	-0.177977	-0.590671
H	2.677225	1.789155	-1.012004
O	-2.463186	2.962587	0.307987
H	-2.936127	3.799950	0.331432
O	-0.006139	3.300809	-0.752910
H	0.805705	3.299260	-0.211553
O	-2.814817	0.905990	-1.653292
H	-2.813801	1.683958	-1.068121
H	-3.150195	0.185568	-1.081224
O	-1.924314	-3.140379	-0.254546
H	-1.359873	-2.897969	-1.013001
H	-1.305470	-3.104208	0.497811
O	-2.520810	0.756834	2.032346
H	-2.550795	1.586103	1.520071
H	-2.953338	0.103106	1.450969
O	-3.526203	-1.051334	0.145670
H	-4.429838	-1.381305	0.160416
H	-2.946181	-1.842386	-0.002144
O	2.031310	-3.109130	-0.314984
H	2.609990	-2.329019	-0.195673
H	1.430297	-2.863264	-1.043936
O	-0.176301	0.298153	-1.355727
H	-1.122445	0.521307	-1.534532
H	-0.119342	0.201253	-0.375676
O	0.169641	-2.725434	1.565695
H	0.402897	-3.139035	2.402738
H	0.911042	-2.923989	0.938163
O	-0.011719	-0.007167	1.353130
H	0.028758	-0.977921	1.491362
H	-0.897236	0.278044	1.682100
O	0.028346	-2.290936	-2.080592
H	-0.027209	-1.326152	-1.879996
H	0.024298	-2.361743	-3.040259
O	2.465490	0.854508	2.137249
H	2.962014	0.250212	1.556101
H	2.490985	2.232711	1.134544
H	1.533994	0.588809	1.985895
H	3.147395	3.575612	0.678838

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	H45	0.962434
O1	H43	0.989506
H2	O10	0.985082
H3	O12	0.967555
O4	H8	0.987955
O4	H5	0.962546
O6	H9	0.976082
O6	H7	0.969569
O10	H11	0.961977
O12	H13	0.975787
O14	H15	0.973478
O14	H16	0.979157
O17	H18	0.976018
O17	H19	0.974842
O20	H21	0.975198
O20	H22	0.975930
O23	H25	0.991987
O23	H24	0.962109
O26	H28	0.976237
O26	H27	0.978611
O29	H30	0.988412
O29	H31	0.986475
O32	H33	0.962349
O32	H34	0.991411
O35	H37	0.986766
O35	H36	0.981382
O38	H40	0.962284
O38	H39	0.986982
O41	H44	0.980402
O41	H42	0.974394

Solvation input


CPCM Dielectric	-0.09034097Eh
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	-1144.34954118	Eh
Nuclear Repulsion	1473.96371679	Eh
Electronic Energy	-2618.31325796	Eh
One Electron Energy	-4517.72215438	Eh
Two Electron Energy	1899.40889641	Eh
Potential Energy	-2281.40163859	Eh
Kinetic Energy	1137.05209742	Eh
Virial Ratio	2.00641786

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41148	0.10896	0.52044
y	0.36634	-0.05053	0.31581
z	-0.12046	-0.01547	-0.13593
μ [Debye]			1.58546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34954118	Eh
Dispersion correction	-0.02126911	Eh
Final Single Point Energy	-1144.2200546	Eh
CPCM Dielectric	-0.09034097	Eh
Nuclear Repulsion	1473.96371679	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF1_orca
O	2.461511	2.939341	0.445360
H	-1.545635	3.173924	0.016711
H	-0.004910	2.424936	-1.156545
O	3.533471	-0.822998	0.102760
H	4.485725	-0.913358	-0.004789
O	2.664588	1.048036	-1.641070
H	1.723805	0.826684	-1.718737
H	3.251378	-0.175093	-0.587958
H	2.675497	1.790021	-1.006778
O	-2.462904	2.963198	0.307962
H	-2.935588	3.800576	0.332178
O	-0.007138	3.303453	-0.752006
H	0.805629	3.300832	-0.211805
O	-2.811734	0.906369	-1.653625
H	-2.809129	1.684172	-1.068453
H	-3.146684	0.186070	-1.081066
O	-1.925460	-3.143019	-0.251751
H	-1.362749	-2.902613	-1.011929
H	-1.304979	-3.105079	0.499195
O	-2.516034	0.757485	2.031334
H	-2.547113	1.586237	1.518311
H	-2.947386	0.102201	1.450615
O	-3.523208	-1.050937	0.147060
H	-4.427736	-1.378324	0.162561
H	-2.945551	-1.843758	-0.001615
O	2.029108	-3.106603	-0.317124
H	2.607232	-2.325886	-0.198287
H	1.427704	-2.862548	-1.046370
O	-0.174576	0.294459	-1.360178
H	-1.121262	0.516864	-1.536587
H	-0.115175	0.198476	-0.380022
O	0.169769	-2.725564	1.565074
H	0.405082	-3.137873	2.402060
H	0.910810	-2.923022	0.936513
O	-0.009375	-0.007497	1.348777
H	0.030638	-0.978212	1.488732
H	-0.894731	0.278662	1.677810
O	0.023911	-2.294935	-2.081758
H	-0.029922	-1.329614	-1.883012
H	0.019677	-2.367712	-3.041264
O	2.464195	0.855783	2.139671
H	2.962198	0.252305	1.559018
H	2.486868	2.233679	1.138733
H	1.533425	0.587762	1.987251
H	3.147389	3.572809	0.677775

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	H45	0.962147
O1	H43	0.989630
H2	O10	0.985198
H3	O12	0.967186
O4	H8	0.988154
O4	H5	0.962559
O6	H9	0.976211
O6	H7	0.969588
O10	H11	0.961883
O12	H13	0.975917
O14	H15	0.973350
O14	H16	0.979207
O17	H18	0.975863
O17	H19	0.974862
O20	H21	0.975186
O20	H22	0.976062
O23	H25	0.992148
O23	H24	0.962078
O26	H28	0.976242
O26	H27	0.978708
O29	H30	0.988331
O29	H31	0.986634
O32	H33	0.962246
O32	H34	0.991575
O35	H37	0.986917
O35	H36	0.981568
O38	H40	0.962271
O38	H39	0.987037
O41	H44	0.980510
O41	H42	0.974346

Solvation input


CPCM Dielectric	-0.09031845Eh
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	-1144.34961703	Eh
Nuclear Repulsion	1474.30799048	Eh
Electronic Energy	-2618.65760751	Eh
One Electron Energy	-4518.41186380	Eh
Two Electron Energy	1899.75425629	Eh
Potential Energy	-2281.40635788	Eh
Kinetic Energy	1137.05674085	Eh
Virial Ratio	2.00641382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41806	0.10793	0.52599
y	0.36622	-0.04731	0.31891
z	-0.12379	-0.01439	-0.13818
μ [Debye]			1.60247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34961703	Eh
Dispersion correction	-0.02127972	Eh
Final Single Point Energy	-1144.22005464	Eh
CPCM Dielectric	-0.09031845	Eh
Nuclear Repulsion	1474.30799048	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF1_orca
O	2.461511	2.939341	0.445360
H	-1.545635	3.173924	0.016711
H	-0.004910	2.424936	-1.156545
O	3.533471	-0.822998	0.102760
H	4.485725	-0.913358	-0.004789
O	2.664588	1.048036	-1.641070
H	1.723805	0.826684	-1.718737
H	3.251378	-0.175093	-0.587958
H	2.675497	1.790021	-1.006778
O	-2.462904	2.963198	0.307962
H	-2.935588	3.800576	0.332178
O	-0.007138	3.303453	-0.752006
H	0.805629	3.300832	-0.211805
O	-2.811734	0.906369	-1.653625
H	-2.809129	1.684172	-1.068453
H	-3.146684	0.186070	-1.081066
O	-1.925460	-3.143019	-0.251751
H	-1.362749	-2.902613	-1.011929
H	-1.304979	-3.105079	0.499195
O	-2.516034	0.757485	2.031334
H	-2.547113	1.586237	1.518311
H	-2.947386	0.102201	1.450615
O	-3.523208	-1.050937	0.147060
H	-4.427736	-1.378324	0.162561
H	-2.945551	-1.843758	-0.001615
O	2.029108	-3.106603	-0.317124
H	2.607232	-2.325886	-0.198287
H	1.427704	-2.862548	-1.046370
O	-0.174576	0.294459	-1.360178
H	-1.121262	0.516864	-1.536587
H	-0.115175	0.198476	-0.380022
O	0.169769	-2.725564	1.565074
H	0.405082	-3.137873	2.402060
H	0.910810	-2.923022	0.936513
O	-0.009375	-0.007497	1.348777
H	0.030638	-0.978212	1.488732
H	-0.894731	0.278662	1.677810
O	0.023911	-2.294935	-2.081758
H	-0.029922	-1.329614	-1.883012
H	0.019677	-2.367712	-3.041264
O	2.464195	0.855783	2.139671
H	2.962198	0.252305	1.559018
H	2.486868	2.233679	1.138733
H	1.533425	0.587762	1.987251
H	3.147389	3.572809	0.677775

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	H45	0.962147
O1	H43	0.989630
H2	O10	0.985198
H3	O12	0.967186
O4	H8	0.988154
O4	H5	0.962559
O6	H9	0.976211
O6	H7	0.969588
O10	H11	0.961883
O12	H13	0.975917
O14	H15	0.973350
O14	H16	0.979207
O17	H18	0.975863
O17	H19	0.974862
O20	H21	0.975186
O20	H22	0.976062
O23	H25	0.992148
O23	H24	0.962078
O26	H28	0.976242
O26	H27	0.978708
O29	H30	0.988331
O29	H31	0.986634
O32	H33	0.962246
O32	H34	0.991575
O35	H37	0.986917
O35	H36	0.981568
O38	H40	0.962271
O38	H39	0.987037
O41	H44	0.980510
O41	H42	0.974346

Solvation input


CPCM Dielectric	-0.09031972Eh
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	-1144.34960289	Eh
Nuclear Repulsion	1474.30799048	Eh
Electronic Energy	-2618.65759338	Eh
One Electron Energy	-4518.41117131	Eh
Two Electron Energy	1899.75357794	Eh
Potential Energy	-2281.40533450	Eh
Kinetic Energy	1137.05573161	Eh
Virial Ratio	2.00641470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41806	0.10711	0.52517
y	0.36622	-0.04617	0.32005
z	-0.12379	-0.01428	-0.13807
μ [Debye]			1.60214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34960289	Eh
Dispersion correction	-0.02127972	Eh
Final Single Point Energy	-1144.2200405	Eh
CPCM Dielectric	-0.09031972	Eh
Nuclear Repulsion	1474.30799048	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496715
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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 )
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

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