/15H2O/14H2O/gas CONF13

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF13_orca
O	-1.871364	-0.699969	0.833799
H	1.999548	-2.612232	-3.150588
H	2.251279	1.355769	0.729075
O	-0.592916	1.317995	-0.446556
H	-1.073282	0.561001	-0.037545
O	0.446750	0.100472	3.649122
H	0.477287	-0.708629	3.108134
H	-0.730354	2.080959	0.172870
H	-0.481644	0.381063	3.612592
O	1.499569	-2.036335	-2.568913
H	1.820124	-1.110570	-2.756241
O	2.068393	0.862091	-0.086735
H	1.104097	0.993528	-0.223869
O	0.232863	-2.076630	1.857869
H	0.989802	-2.045194	1.187447
H	0.219299	-2.963134	2.222398
O	2.139293	-1.854559	0.173845
H	2.257205	-0.880798	0.134536
H	1.915285	-2.101590	-0.740686
O	-0.805765	3.095792	1.519075
H	0.081484	2.956332	1.892133
H	-1.396031	2.590470	2.097574
O	-2.187740	0.948494	2.903397
H	-2.244462	0.327955	2.140190
H	-3.019335	0.888931	3.375466
O	-1.241388	-1.517470	-3.157005
H	-0.348539	-1.843279	-2.953004
H	-1.119631	-0.564092	-3.293828
O	1.695551	2.084018	2.454001
H	2.283167	2.511677	3.079208
H	1.289352	1.310741	2.932124
O	-3.004514	-1.867694	-1.218425
H	-2.361894	-1.750972	-1.966156
H	-3.250453	-2.793382	-1.220236
O	-0.510792	1.237322	-3.070633
H	-0.634513	1.359106	-2.095741
H	-0.936133	1.979128	-3.503433
O	2.211833	0.472151	-2.940883
H	2.441261	0.786376	-2.053058
H	-1.174496	-1.310185	1.155034
H	1.353443	0.885132	-3.138266
H	-2.385307	-1.175491	0.128562

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	H40	0.980398
O1	H42	0.993790
H2	O10	0.959157
H3	O12	0.970933
O4	H8	0.992316
O4	H5	0.985435
O6	H7	0.973779
O6	H9	0.970557
O10	H11	0.997441
O12	H13	0.982827
O14	H16	0.958621
O14	H15	1.011638
O17	H19	0.973433
O17	H18	0.981661
O20	H21	0.972539
O20	H22	0.968724
O23	H25	0.958096
O23	H24	0.985277
O26	H28	0.970811
O26	H27	0.972084
O29	H31	0.995769
O29	H30	0.958681
O32	H33	0.992817
O32	H34	0.957804
O35	H36	0.990229
O35	H37	0.958388
O38	H39	0.969334
O38	H41	0.972804

Total SCF energy

	Value	Units
Total Energy	-1068.00002524	Eh
Nuclear Repulsion	1301.82780398	Eh
Electronic Energy	-2369.82782921	Eh
One Electron Energy	-4070.04560441	Eh
Two Electron Energy	1700.21777519	Eh
Potential Energy	-2129.42838698	Eh
Kinetic Energy	1061.42836174	Eh
Virial Ratio	2.00619134

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69335	0.06938	-0.62397
y	-0.85129	0.10813	-0.74316
z	0.85798	-0.20109	0.65689
μ [Debye]			2.97848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00002524	Eh
Dispersion correction	-0.0187854	Eh
Final Single Point Energy	-1067.8804342	Eh
Nuclear Repulsion	1301.82780398	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF13_orca
O	-1.870951	-0.700270	0.833660
H	1.999494	-2.612261	-3.150476
H	2.251492	1.356977	0.728922
O	-0.592531	1.317636	-0.446495
H	-1.074817	0.561601	-0.037861
O	0.446991	0.100552	3.649203
H	0.477372	-0.708581	3.108153
H	-0.730080	2.081297	0.171923
H	-0.481644	0.380532	3.613731
O	1.499352	-2.036617	-2.568788
H	1.819427	-1.110677	-2.756241
O	2.068912	0.861895	-0.086133
H	1.104779	0.993537	-0.224078
O	0.233028	-2.077049	1.858976
H	0.988148	-2.045379	1.186406
H	0.219947	-2.963811	2.223053
O	2.139104	-1.854750	0.174502
H	2.257282	-0.881046	0.135014
H	1.916005	-2.101906	-0.740213
O	-0.806846	3.095084	1.519168
H	0.080835	2.956418	1.891528
H	-1.396524	2.590644	2.098955
O	-2.187395	0.948397	2.903513
H	-2.244585	0.327648	2.140489
H	-3.018900	0.889337	3.375841
O	-1.241837	-1.517419	-3.157496
H	-0.349011	-1.842519	-2.952263
H	-1.120416	-0.564129	-3.295231
O	1.695276	2.084281	2.454377
H	2.283663	2.511776	3.078585
H	1.289455	1.311376	2.933377
O	-3.004805	-1.867752	-1.218605
H	-2.362059	-1.751019	-1.966222
H	-3.250905	-2.793184	-1.220568
O	-0.510993	1.237055	-3.070889
H	-0.633817	1.359252	-2.095896
H	-0.936308	1.978891	-3.503598
O	2.212079	0.472027	-2.940888
H	2.441741	0.786291	-2.053109
H	-1.172283	-1.309581	1.152434
H	1.353804	0.885151	-3.138390
H	-2.385137	-1.175416	0.128326

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	H40	0.980313
O1	H42	0.993804
H2	O10	0.959098
H3	O12	0.970956
O4	H8	0.992239
O4	H5	0.985480
O6	H7	0.973835
O6	H9	0.970572
O10	H11	0.997473
O12	H13	0.982808
O14	H16	0.958681
O14	H15	1.011711
O17	H19	0.973428
O17	H18	0.981644
O20	H21	0.972552
O20	H22	0.968676
O23	H25	0.958114
O23	H24	0.985295
O26	H28	0.970812
O26	H27	0.972085
O29	H31	0.995748
O29	H30	0.958429
O32	H33	0.992814
O32	H34	0.957598
O35	H36	0.990267
O35	H37	0.958358
O38	H39	0.969360
O38	H41	0.972787

Total SCF energy

	Value	Units
Total Energy	-1068.00001479	Eh
Nuclear Repulsion	1301.77580959	Eh
Electronic Energy	-2369.77582438	Eh
One Electron Energy	-4069.94421229	Eh
Two Electron Energy	1700.16838791	Eh
Potential Energy	-2129.42843044	Eh
Kinetic Energy	1061.42841565	Eh
Virial Ratio	2.00619128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69236	0.06909	-0.62327
y	-0.84477	0.10637	-0.73840
z	0.85266	-0.19966	0.65300
μ [Debye]			2.96434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00001479	Eh
Dispersion correction	-0.01878326	Eh
Final Single Point Energy	-1067.88044335	Eh
Nuclear Repulsion	1301.77580959	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF13_orca
O	-1.870612	-0.699923	0.833057
H	1.999170	-2.612282	-3.150474
H	2.251776	1.356522	0.729289
O	-0.592385	1.317889	-0.446804
H	-1.073652	0.561191	-0.038153
O	0.447239	0.100481	3.649208
H	0.477405	-0.708669	3.108092
H	-0.730635	2.081220	0.171788
H	-0.481361	0.380577	3.613818
O	1.499021	-2.036583	-2.568875
H	1.819631	-1.110759	-2.755917
O	2.069133	0.862273	-0.086271
H	1.104831	0.993334	-0.223415
O	0.232916	-2.077287	1.858584
H	0.990199	-2.045287	1.188479
H	0.219801	-2.963733	2.223469
O	2.139140	-1.854625	0.174397
H	2.257263	-0.880909	0.134973
H	1.915210	-2.101690	-0.740112
O	-0.807135	3.095235	1.519267
H	0.080446	2.956395	1.891734
H	-1.396919	2.590295	2.098491
O	-2.187471	0.948400	2.903715
H	-2.244404	0.327664	2.140663
H	-3.019003	0.889133	3.375968
O	-1.242170	-1.517315	-3.157794
H	-0.349362	-1.842508	-2.952653
H	-1.120655	-0.564040	-3.295527
O	1.695252	2.084637	2.454522
H	2.283716	2.511641	3.078876
H	1.289640	1.311201	2.932908
O	-3.004979	-1.867745	-1.218740
H	-2.362443	-1.750842	-1.966499
H	-3.251201	-2.793077	-1.220847
O	-0.510823	1.237275	-3.071206
H	-0.634316	1.358855	-2.096209
H	-0.936393	1.979025	-3.503778
O	2.212272	0.471988	-2.940977
H	2.442025	0.786316	-2.053246
H	-1.172952	-1.309559	1.153276
H	1.354072	0.885163	-3.138584
H	-2.384943	-1.175586	0.128205

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	H40	0.980268
O1	H42	0.993785
H2	O10	0.959081
H3	O12	0.970968
O4	H8	0.992191
O4	H5	0.985498
O6	H7	0.973879
O6	H9	0.970569
O10	H11	0.997460
O12	H13	0.982784
O14	H16	0.958697
O14	H15	1.011703
O17	H19	0.973403
O17	H18	0.981647
O20	H21	0.972527
O20	H22	0.968664
O23	H25	0.958113
O23	H24	0.985293
O26	H28	0.970809
O26	H27	0.972080
O29	H31	0.995780
O29	H30	0.958353
O32	H33	0.992805
O32	H34	0.957533
O35	H36	0.990278
O35	H37	0.958343
O38	H39	0.969358
O38	H41	0.972764

Total SCF energy

	Value	Units
Total Energy	-1068.00001159	Eh
Nuclear Repulsion	1301.73433108	Eh
Electronic Energy	-2369.73434268	Eh
One Electron Energy	-4069.86048769	Eh
Two Electron Energy	1700.12614501	Eh
Potential Energy	-2129.42885499	Eh
Kinetic Energy	1061.42884339	Eh
Virial Ratio	2.00619087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69240	0.06897	-0.62343
y	-0.84885	0.10653	-0.74232
z	0.85771	-0.20005	0.65766
μ [Debye]			2.97751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00001159	Eh
Dispersion correction	-0.01878212	Eh
Final Single Point Energy	-1067.88045482	Eh
Nuclear Repulsion	1301.73433108	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF13_orca
O	-1.870568	-0.699888	0.833052
H	1.998589	-2.612262	-3.150372
H	2.251595	1.356456	0.729314
O	-0.592411	1.317872	-0.447024
H	-1.073115	0.560903	-0.038212
O	0.447500	0.100482	3.649725
H	0.478066	-0.708615	3.108567
H	-0.730388	2.080857	0.172035
H	-0.481003	0.380709	3.613418
O	1.499024	-2.036355	-2.568426
H	1.819388	-1.110648	-2.756216
O	2.069119	0.861889	-0.086072
H	1.104983	0.993518	-0.223858
O	0.233498	-2.076773	1.859283
H	0.988743	-2.045439	1.186921
H	0.219906	-2.963601	2.223148
O	2.139154	-1.854727	0.174693
H	2.257455	-0.881016	0.135541
H	1.916373	-2.101732	-0.740103
O	-0.807081	3.095470	1.519310
H	0.080251	2.956522	1.892224
H	-1.397082	2.589842	2.097754
O	-2.187617	0.948117	2.904174
H	-2.244331	0.328021	2.140638
H	-3.019391	0.888770	3.375972
O	-1.242308	-1.517404	-3.157946
H	-0.349455	-1.842856	-2.953447
H	-1.120701	-0.564098	-3.295304
O	1.695560	2.084471	2.454366
H	2.283417	2.512207	3.078994
H	1.289459	1.311408	2.932956
O	-3.005032	-1.867613	-1.218857
H	-2.362644	-1.750755	-1.966726
H	-3.251431	-2.793006	-1.220950
O	-0.511090	1.237183	-3.071412
H	-0.633942	1.359230	-2.096415
H	-0.936152	1.979222	-3.504017
O	2.212333	0.472042	-2.940970
H	2.442007	0.786269	-2.053218
H	-1.173748	-1.309874	1.154518
H	1.354162	0.885232	-3.138608
H	-2.384749	-1.175739	0.128247

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	H40	0.980297
O1	H42	0.993764
H2	O10	0.959112
H3	O12	0.970952
O4	H8	0.992178
O4	H5	0.985498
O6	H7	0.973871
O6	H9	0.970548
O10	H11	0.997412
O12	H13	0.982787
O14	H16	0.958669
O14	H15	1.011656
O17	H19	0.973393
O17	H18	0.981652
O20	H21	0.972486
O20	H22	0.968689
O23	H25	0.958104
O23	H24	0.985253
O26	H28	0.970798
O26	H27	0.972073
O29	H31	0.995788
O29	H30	0.958485
O32	H33	0.992787
O32	H34	0.957637
O35	H36	0.990256
O35	H37	0.958356
O38	H39	0.969326
O38	H41	0.972751

Total SCF energy

	Value	Units
Total Energy	-1067.99997940	Eh
Nuclear Repulsion	1301.70558895	Eh
Electronic Energy	-2369.70556835	Eh
One Electron Energy	-4069.80149817	Eh
Two Electron Energy	1700.09592982	Eh
Potential Energy	-2129.42829328	Eh
Kinetic Energy	1061.42831389	Eh
Virial Ratio	2.00619134

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69411	0.06909	-0.62502
y	-0.84901	0.10695	-0.74206
z	0.85318	-0.20026	0.65292
μ [Debye]			2.97250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.9999794	Eh
Dispersion correction	-0.0187813	Eh
Final Single Point Energy	-1067.88042945	Eh
Nuclear Repulsion	1301.70558895	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF13_orca
O	-1.870809	-0.700172	0.833196
H	1.998827	-2.612196	-3.150230
H	2.251582	1.356634	0.729412
O	-0.592327	1.317498	-0.447017
H	-1.074284	0.561277	-0.038285
O	0.447676	0.100444	3.649590
H	0.477897	-0.708711	3.108527
H	-0.730030	2.080882	0.171589
H	-0.480910	0.380496	3.614124
O	1.498809	-2.036387	-2.568565
H	1.819485	-1.110686	-2.755804
O	2.069233	0.861816	-0.085850
H	1.105105	0.993329	-0.223779
O	0.233445	-2.076864	1.859187
H	0.989704	-2.045436	1.187953
H	0.220027	-2.963421	2.223701
O	2.139278	-1.854799	0.174700
H	2.257561	-0.881097	0.135437
H	1.915462	-2.101783	-0.739854
O	-0.807490	3.095142	1.519146
H	0.080084	2.956856	1.891737
H	-1.397050	2.590107	2.098562
O	-2.187542	0.948120	2.904052
H	-2.244431	0.327221	2.141231
H	-3.019053	0.888961	3.376345
O	-1.242441	-1.517380	-3.158306
H	-0.349704	-1.842587	-2.952947
H	-1.120900	-0.564080	-3.295783
O	1.695249	2.084709	2.454415
H	2.283761	2.512114	3.078708
H	1.289514	1.311502	2.933034
O	-3.005211	-1.867494	-1.219106
H	-2.362722	-1.750710	-1.966895
H	-3.251576	-2.792927	-1.221122
O	-0.510919	1.237209	-3.071525
H	-0.633956	1.358980	-2.096524
H	-0.936262	1.979155	-3.504027
O	2.212483	0.472008	-2.940916
H	2.442142	0.786339	-2.053202
H	-1.172584	-1.309708	1.152458
H	1.354358	0.885235	-3.138657
H	-2.385130	-1.175305	0.128009

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	H40	0.980296
O1	H42	0.993764
H2	O10	0.959118
H3	O12	0.970952
O4	H8	0.992165
O4	H5	0.985502
O6	H7	0.973855
O6	H9	0.970546
O10	H11	0.997404
O12	H13	0.982783
O14	H16	0.958663
O14	H15	1.011667
O17	H19	0.973398
O17	H18	0.981646
O20	H21	0.972489
O20	H22	0.968692
O23	H25	0.958108
O23	H24	0.985215
O26	H28	0.970800
O26	H27	0.972065
O29	H31	0.995764
O29	H30	0.958521
O32	H33	0.992783
O32	H34	0.957667
O35	H36	0.990249
O35	H37	0.958362
O38	H39	0.969321
O38	H41	0.972747

Total SCF energy

	Value	Units
Total Energy	-1068.00000075	Eh
Nuclear Repulsion	1301.69162632	Eh
Electronic Energy	-2369.69162707	Eh
One Electron Energy	-4069.77547707	Eh
Two Electron Energy	1700.08385001	Eh
Potential Energy	-2129.42863768	Eh
Kinetic Energy	1061.42863693	Eh
Virial Ratio	2.00619106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69248	0.06912	-0.62336
y	-0.84672	0.10668	-0.74005
z	0.85543	-0.20024	0.65519
μ [Debye]			2.97024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00000075	Eh
Dispersion correction	-0.01878065	Eh
Final Single Point Energy	-1067.88045711	Eh
Nuclear Repulsion	1301.69162632	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF13_orca
O	-1.870369	-0.699942	0.832766
H	1.998642	-2.612274	-3.150187
H	2.251961	1.356470	0.729613
O	-0.592206	1.317738	-0.447153
H	-1.073094	0.560781	-0.038508
O	0.447848	0.100416	3.649611
H	0.478015	-0.708685	3.108442
H	-0.731100	2.080925	0.171396
H	-0.480783	0.380333	3.614470
O	1.498683	-2.036546	-2.568430
H	1.819102	-1.110766	-2.755838
O	2.069416	0.862273	-0.086001
H	1.105147	0.993352	-0.223243
O	0.233289	-2.077029	1.859335
H	0.989622	-2.045161	1.188149
H	0.220389	-2.963553	2.223989
O	2.139302	-1.854582	0.174877
H	2.257437	-0.880878	0.135252
H	1.915662	-2.101908	-0.739635
O	-0.807719	3.095068	1.519285
H	0.079862	2.956310	1.891690
H	-1.397415	2.590054	2.098552
O	-2.187263	0.947763	2.904249
H	-2.244571	0.328215	2.140362
H	-3.018987	0.888669	3.376185
O	-1.242662	-1.517216	-3.158353
H	-0.349893	-1.842431	-2.953133
H	-1.121043	-0.563988	-3.296286
O	1.695308	2.084735	2.454523
H	2.283697	2.512177	3.078756
H	1.289850	1.311431	2.933178
O	-3.005345	-1.867466	-1.219090
H	-2.362885	-1.750629	-1.966907
H	-3.251902	-2.792764	-1.221360
O	-0.510781	1.237312	-3.071673
H	-0.634168	1.358924	-2.096694
H	-0.936335	1.979106	-3.504211
O	2.212575	0.471928	-2.940956
H	2.442399	0.786269	-2.053270
H	-1.173105	-1.309708	1.153561
H	1.354492	0.885265	-3.138639
H	-2.384723	-1.175700	0.128037

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	H40	0.980256
O1	H42	0.993755
H2	O10	0.959095
H3	O12	0.970968
O4	H8	0.992144
O4	H5	0.985509
O6	H7	0.973868
O6	H9	0.970538
O10	H11	0.997426
O12	H13	0.982767
O14	H16	0.958678
O14	H15	1.011704
O17	H19	0.973405
O17	H18	0.981644
O20	H21	0.972491
O20	H22	0.968675
O23	H25	0.958113
O23	H24	0.985214
O26	H28	0.970804
O26	H27	0.972068
O29	H31	0.995744
O29	H30	0.958423
O32	H33	0.992792
O32	H34	0.957586
O35	H36	0.990251
O35	H37	0.958355
O38	H39	0.969338
O38	H41	0.972745

Total SCF energy

	Value	Units
Total Energy	-1067.99998149	Eh
Nuclear Repulsion	1301.67800966	Eh
Electronic Energy	-2369.67799115	Eh
One Electron Energy	-4069.74834262	Eh
Two Electron Energy	1700.07035147	Eh
Potential Energy	-2129.42857915	Eh
Kinetic Energy	1061.42859766	Eh
Virial Ratio	2.00619107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69409	0.06908	-0.62501
y	-0.84823	0.10665	-0.74158
z	0.85545	-0.20021	0.65523
μ [Debye]			2.97500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.99998149	Eh
Dispersion correction	-0.01878021	Eh
Final Single Point Energy	-1067.88044329	Eh
Nuclear Repulsion	1301.67800966	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF13_orca
O	-1.869981	-0.699852	0.832503
H	1.998124	-2.612376	-3.150103
H	2.251768	1.356695	0.729575
O	-0.592151	1.317837	-0.447362
H	-1.072894	0.560901	-0.038513
O	0.447824	0.100493	3.649901
H	0.478275	-0.708649	3.108787
H	-0.730333	2.080928	0.171443
H	-0.480677	0.380689	3.613773
O	1.498326	-2.036438	-2.568411
H	1.819348	-1.110832	-2.755597
O	2.069517	0.862041	-0.085827
H	1.105449	0.993689	-0.223947
O	0.233505	-2.076939	1.859573
H	0.989925	-2.045286	1.188490
H	0.220112	-2.963544	2.224015
O	2.139350	-1.854681	0.174952
H	2.257642	-0.880975	0.135715
H	1.915508	-2.101586	-0.739613
O	-0.807749	3.095268	1.519342
H	0.079578	2.956380	1.892286
H	-1.397742	2.589581	2.097705
O	-2.187776	0.948298	2.903837
H	-2.244066	0.326699	2.141551
H	-3.019114	0.888439	3.376346
O	-1.242966	-1.517172	-3.158627
H	-0.350192	-1.842624	-2.953801
H	-1.121243	-0.563880	-3.295974
O	1.695484	2.084718	2.454555
H	2.283468	2.512251	3.079082
H	1.289838	1.311397	2.933040
O	-3.005393	-1.867477	-1.219095
H	-2.363180	-1.750581	-1.967107
H	-3.251957	-2.792762	-1.221365
O	-0.510995	1.237257	-3.071893
H	-0.633910	1.359149	-2.096895
H	-0.936069	1.979350	-3.504384
O	2.212600	0.471922	-2.940971
H	2.442306	0.786338	-2.053286
H	-1.173244	-1.309888	1.153900
H	1.354502	0.885168	-3.138771
H	-2.384464	-1.175664	0.127916

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	H40	0.980246
O1	H42	0.993747
H2	O10	0.959098
H3	O12	0.970968
O4	H8	0.992130
O4	H5	0.985507
O6	H7	0.973880
O6	H9	0.970530
O10	H11	0.997417
O12	H13	0.982769
O14	H16	0.958679
O14	H15	1.011694
O17	H19	0.973394
O17	H18	0.981650
O20	H21	0.972485
O20	H22	0.968667
O23	H25	0.958108
O23	H24	0.985208
O26	H28	0.970797
O26	H27	0.972069
O29	H31	0.995752
O29	H30	0.958407
O32	H33	0.992786
O32	H34	0.957576
O35	H36	0.990246
O35	H37	0.958352
O38	H39	0.969333
O38	H41	0.972743

Total SCF energy

	Value	Units
Total Energy	-1067.99997814	Eh
Nuclear Repulsion	1301.65261251	Eh
Electronic Energy	-2369.65259064	Eh
One Electron Energy	-4069.69583800	Eh
Two Electron Energy	1700.04324736	Eh
Potential Energy	-2129.42860482	Eh
Kinetic Energy	1061.42862669	Eh
Virial Ratio	2.00619104

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69288	0.06900	-0.62388
y	-0.85029	0.10675	-0.74354
z	0.85676	-0.20035	0.65641
μ [Debye]			2.97831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.99997814	Eh
Dispersion correction	-0.01877953	Eh
Final Single Point Energy	-1067.8804455	Eh
Nuclear Repulsion	1301.65261251	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF13_orca
O	-1.869981	-0.699852	0.832503
H	1.998124	-2.612376	-3.150103
H	2.251768	1.356695	0.729575
O	-0.592151	1.317837	-0.447362
H	-1.072894	0.560901	-0.038513
O	0.447824	0.100493	3.649901
H	0.478275	-0.708649	3.108787
H	-0.730333	2.080928	0.171443
H	-0.480677	0.380689	3.613773
O	1.498326	-2.036438	-2.568411
H	1.819348	-1.110832	-2.755597
O	2.069517	0.862041	-0.085827
H	1.105449	0.993689	-0.223947
O	0.233505	-2.076939	1.859573
H	0.989925	-2.045286	1.188490
H	0.220112	-2.963544	2.224015
O	2.139350	-1.854681	0.174952
H	2.257642	-0.880975	0.135715
H	1.915508	-2.101586	-0.739613
O	-0.807749	3.095268	1.519342
H	0.079578	2.956380	1.892286
H	-1.397742	2.589581	2.097705
O	-2.187776	0.948298	2.903837
H	-2.244066	0.326699	2.141551
H	-3.019114	0.888439	3.376346
O	-1.242966	-1.517172	-3.158627
H	-0.350192	-1.842624	-2.953801
H	-1.121243	-0.563880	-3.295974
O	1.695484	2.084718	2.454555
H	2.283468	2.512251	3.079082
H	1.289838	1.311397	2.933040
O	-3.005393	-1.867477	-1.219095
H	-2.363180	-1.750581	-1.967107
H	-3.251957	-2.792762	-1.221365
O	-0.510995	1.237257	-3.071893
H	-0.633910	1.359149	-2.096895
H	-0.936069	1.979350	-3.504384
O	2.212600	0.471922	-2.940971
H	2.442306	0.786338	-2.053286
H	-1.173244	-1.309888	1.153900
H	1.354502	0.885168	-3.138771
H	-2.384464	-1.175664	0.127916

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	H40	0.980246
O1	H42	0.993747
H2	O10	0.959098
H3	O12	0.970968
O4	H8	0.992130
O4	H5	0.985507
O6	H7	0.973880
O6	H9	0.970530
O10	H11	0.997417
O12	H13	0.982769
O14	H16	0.958679
O14	H15	1.011694
O17	H19	0.973394
O17	H18	0.981650
O20	H21	0.972485
O20	H22	0.968667
O23	H25	0.958108
O23	H24	0.985208
O26	H28	0.970797
O26	H27	0.972069
O29	H31	0.995752
O29	H30	0.958407
O32	H33	0.992786
O32	H34	0.957576
O35	H36	0.990246
O35	H37	0.958352
O38	H39	0.969333
O38	H41	0.972743

Total SCF energy

	Value	Units
Total Energy	-1067.99997835	Eh
Nuclear Repulsion	1301.65261251	Eh
Electronic Energy	-2369.65259086	Eh
One Electron Energy	-4069.69595250	Eh
Two Electron Energy	1700.04336164	Eh
Potential Energy	-2129.42869689	Eh
Kinetic Energy	1061.42871854	Eh
Virial Ratio	2.00619096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69288	0.06892	-0.62397
y	-0.85029	0.10683	-0.74346
z	0.85676	-0.20048	0.65628
μ [Debye]			2.97810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1067.99997835	Eh
Dispersion correction	-0.01877953	Eh
Final Single Point Energy	-1067.88044572	Eh
Nuclear Repulsion	1301.65261251	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/gas CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496861
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 )
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

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges