/21H2O/21-agua/Neutral/gas CONF1

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF1_orca
O	0.972639	-4.030826	-0.995494
H	1.152518	-4.833451	-1.489066
H	1.777915	-3.450751	-1.096886
H	-4.603794	-1.228748	-1.717129
H	-1.510021	2.167211	-4.305975
H	0.916603	-4.066036	0.939605
O	2.441103	-1.205964	1.614227
H	1.696825	-0.944083	1.063808
O	-1.336694	-2.203049	1.491583
H	-0.657116	-2.875968	1.741911
H	2.330366	-0.635121	2.422202
H	-1.189145	-2.046678	0.542612
O	-0.943402	1.774160	-3.640130
H	-1.514366	1.552929	-2.860181
O	-3.746213	-1.181136	-1.291215
H	-3.915487	-1.221914	-0.309664
O	0.799646	-3.767896	1.855661
H	1.482940	-3.098195	1.991820
O	-2.608394	3.049149	0.476953
H	-1.704627	3.393441	0.509671
H	-2.618123	2.465437	-0.304238
O	1.874062	0.561341	3.507661
H	0.907101	0.486142	3.436608
H	2.091750	1.405877	3.084320
O	2.600416	2.813519	1.748342
H	3.229686	3.450137	2.093047
H	3.124348	2.197342	1.175323
O	-2.199984	1.058869	-1.437932
H	-1.414988	0.792472	-0.903875
H	-2.801164	0.280860	-1.456113
O	-0.965311	-2.128076	-1.389321
H	-1.886870	-2.334742	-1.582861
H	-0.440336	-2.951523	-1.376223
O	-3.186647	1.328717	2.362167
H	-3.700463	1.754550	3.051098
H	-2.991344	2.028473	1.675878
O	0.390308	3.395246	0.133119
H	1.161737	3.426674	0.727918
H	0.735219	3.460191	-0.786393
O	0.356696	-0.726214	-3.551274
H	-0.128540	0.079080	-3.794456
H	-0.208237	-1.197328	-2.917350
O	-0.739402	0.153206	2.597730
H	-0.971932	-0.772073	2.348667
H	-1.592308	0.621443	2.701273
O	3.933448	1.004843	0.325921
H	3.566509	0.873957	-0.558831
H	3.701006	0.190395	0.796877
O	0.024043	0.772892	0.098422
H	-0.239587	0.538843	1.020876
H	0.179014	1.752056	0.133086
O	1.285710	3.053990	-2.409827
H	0.518787	2.765680	-2.932910
H	1.815800	2.253974	-2.317942
O	3.050991	-2.438834	-1.093934
H	2.767322	-1.543435	-1.373585
H	3.362366	-2.324905	-0.190202
O	2.030372	0.087346	-1.678359
H	1.331942	0.235182	-1.008718
H	1.522365	-0.192433	-2.486411
O	-4.010623	-1.238125	1.316811
H	-3.849845	-0.351022	1.680662
H	-3.242288	-1.765564	1.586582

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	H3	0.997616
O1	H2	0.959258
H4	O15	0.958705
H5	O13	0.958590
H6	O17	0.970425
O7	H8	0.962025
O7	H11	0.995464
O9	H12	0.973020
O9	H10	0.988590
O13	H14	0.991596
O15	H16	0.996875
O17	H18	0.966400
O19	H20	0.967679
O19	H21	0.975230
O22	H24	0.969457
O22	H23	0.972480
O25	H26	0.959210
O25	H27	0.991226
O28	H30	0.983385
O28	H29	0.986105
O31	H33	0.976645
O31	H32	0.964074
O34	H35	0.959149
O34	H36	0.999397
O37	H39	0.984217
O37	H38	0.974616
O40	H42	0.971060
O40	H41	0.971128
O43	H45	0.978476
O43	H44	0.986024
O46	H48	0.969100
O46	H47	0.966727
O49	H51	0.991958
O49	H50	0.987523
O52	H54	0.964087
O52	H53	0.972064
O55	H56	0.980006
O55	H57	0.962635
O58	H60	0.994633
O58	H59	0.978815
O61	H62	0.972208
O61	H63	0.970210

Total SCF energy

	Value	Units
Total Energy	-1602.01127535	Eh
Nuclear Repulsion	2649.96564336	Eh
Electronic Energy	-4251.97691870	Eh
One Electron Energy	-7497.41344288	Eh
Two Electron Energy	3245.43652417	Eh
Potential Energy	-3194.04107101	Eh
Kinetic Energy	1592.02979566	Eh
Virial Ratio	2.00626966

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54319	0.03608	-1.50710
y	0.05998	-0.03135	0.02862
z	-0.93839	0.10322	-0.83517
μ [Debye]			4.38022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01127535	Eh
Dispersion correction	-0.03320717	Eh
Final Single Point Energy	-1601.82963147	Eh
Nuclear Repulsion	2649.96564336	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF1_orca
O	0.970812	-4.032570	-0.995045
H	1.152336	-4.833922	-1.489760
H	1.774267	-3.450456	-1.096673
H	-4.601907	-1.230680	-1.717044
H	-1.510453	2.168502	-4.307559
H	0.915765	-4.068777	0.940610
O	2.437300	-1.213092	1.618918
H	1.697059	-0.942845	1.066769
O	-1.335594	-2.204570	1.492676
H	-0.656613	-2.878263	1.742413
H	2.336715	-0.633475	2.422142
H	-1.188779	-2.049133	0.543566
O	-0.944181	1.775074	-3.641815
H	-1.514497	1.555614	-2.861300
O	-3.744233	-1.184258	-1.291369
H	-3.914736	-1.217120	-0.309612
O	0.800565	-3.768510	1.856230
H	1.485142	-3.099183	1.990226
O	-2.608741	3.050131	0.476449
H	-1.704744	3.393664	0.509042
H	-2.618405	2.466201	-0.304522
O	1.874291	0.559909	3.507879
H	0.907323	0.485984	3.437056
H	2.092533	1.404681	3.085263
O	2.600418	2.814067	1.749270
H	3.229742	3.451072	2.093238
H	3.123885	2.198736	1.175092
O	-2.200941	1.059397	-1.439237
H	-1.417262	0.793480	-0.903575
H	-2.802149	0.281565	-1.456886
O	-0.964606	-2.129574	-1.387137
H	-1.885633	-2.334828	-1.584162
H	-0.440156	-2.953675	-1.376336
O	-3.187072	1.329807	2.361236
H	-3.699011	1.755955	3.051129
H	-2.991636	2.028795	1.674333
O	0.389833	3.396509	0.133067
H	1.161513	3.426662	0.727408
H	0.734845	3.460119	-0.786605
O	0.357168	-0.726369	-3.551134
H	-0.128973	0.078265	-3.794819
H	-0.208152	-1.197207	-2.917209
O	-0.739410	0.153396	2.597081
H	-0.971455	-0.771995	2.349264
H	-1.592233	0.621271	2.701686
O	3.933034	1.004881	0.326519
H	3.565242	0.873649	-0.557667
H	3.700260	0.190910	0.797886
O	0.022819	0.774496	0.098741
H	-0.240035	0.541148	1.021503
H	0.178996	1.753657	0.132128
O	1.285404	3.054755	-2.410168
H	0.517702	2.766449	-2.932073
H	1.814862	2.254370	-2.317602
O	3.049048	-2.440230	-1.093534
H	2.767512	-1.544413	-1.372795
H	3.364838	-2.325844	-0.191633
O	2.031205	0.087491	-1.679638
H	1.332231	0.237458	-1.011529
H	1.523206	-0.189390	-2.488767
O	-4.009967	-1.238726	1.316332
H	-3.850221	-0.351759	1.680637
H	-3.241886	-1.765715	1.587373

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	H3	0.997359
O1	H2	0.959093
H4	O15	0.958623
H5	O13	0.958470
H6	O17	0.970459
O7	H8	0.962216
O7	H11	0.995611
O9	H12	0.972895
O9	H10	0.988558
O13	H14	0.991275
O15	H16	0.996994
O17	H18	0.966747
O19	H20	0.967620
O19	H21	0.975184
O22	H24	0.969471
O22	H23	0.972372
O25	H26	0.959238
O25	H27	0.991126
O28	H30	0.983252
O28	H29	0.985798
O31	H33	0.976886
O31	H32	0.963970
O34	H35	0.958977
O34	H36	0.999307
O37	H39	0.984315
O37	H38	0.974495
O40	H42	0.971152
O40	H41	0.971160
O43	H45	0.978344
O43	H44	0.985701
O46	H48	0.968979
O46	H47	0.966580
O49	H51	0.992100
O49	H50	0.987438
O52	H54	0.964111
O52	H53	0.972045
O55	H56	0.979662
O55	H57	0.962410
O58	H60	0.994694
O58	H59	0.978481
O61	H62	0.972084
O61	H63	0.970118

Total SCF energy

	Value	Units
Total Energy	-1602.01116769	Eh
Nuclear Repulsion	2649.59186281	Eh
Electronic Energy	-4251.60303051	Eh
One Electron Energy	-7496.66702994	Eh
Two Electron Energy	3245.06399943	Eh
Potential Energy	-3194.04453285	Eh
Kinetic Energy	1592.03336516	Eh
Virial Ratio	2.00626733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52927	0.03797	-1.49130
y	0.08781	-0.03532	0.05249
z	-0.94890	0.10383	-0.84507
μ [Debye]			4.35891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01116769	Eh
Dispersion correction	-0.03319506	Eh
Final Single Point Energy	-1601.82963385	Eh
Nuclear Repulsion	2649.59186281	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF1_orca
O	0.967673	-4.035579	-0.995992
H	1.151498	-4.835506	-1.491759
H	1.770393	-3.452695	-1.094799
H	-4.601164	-1.233715	-1.715285
H	-1.510847	2.171426	-4.310432
H	0.914500	-4.073683	0.941707
O	2.441773	-1.211200	1.620059
H	1.695957	-0.947453	1.072051
O	-1.334070	-2.207173	1.494794
H	-0.654909	-2.880579	1.744956
H	2.331292	-0.642646	2.429645
H	-1.187638	-2.053738	0.545413
O	-0.945366	1.778131	-3.644148
H	-1.515766	1.558143	-2.864536
O	-3.742393	-1.185069	-1.292337
H	-3.910425	-1.221348	-0.310113
O	0.800758	-3.772649	1.857212
H	1.485775	-3.102815	1.989910
O	-2.609526	3.052375	0.475673
H	-1.705137	3.394726	0.507864
H	-2.619545	2.468722	-0.305385
O	1.876997	0.559045	3.508366
H	0.910054	0.484818	3.438430
H	2.094044	1.403934	3.085513
O	2.600202	2.816007	1.750073
H	3.229110	3.453501	2.094004
H	3.123952	2.201705	1.175506
O	-2.202245	1.061692	-1.440709
H	-1.419686	0.795547	-0.904303
H	-2.802905	0.283779	-1.458710
O	-0.963188	-2.131846	-1.384664
H	-1.883890	-2.335488	-1.584172
H	-0.439851	-2.957079	-1.374971
O	-3.187678	1.332024	2.359803
H	-3.696757	1.758490	3.051295
H	-2.991406	2.030210	1.672547
O	0.389134	3.399126	0.132579
H	1.160718	3.428369	0.726817
H	0.734798	3.461480	-0.787068
O	0.358094	-0.725530	-3.551215
H	-0.130152	0.077751	-3.795189
H	-0.206870	-1.196358	-2.916766
O	-0.738689	0.154195	2.596293
H	-0.968977	-0.771575	2.349838
H	-1.591772	0.620944	2.701766
O	3.932198	1.006468	0.326198
H	3.562807	0.872944	-0.556822
H	3.703267	0.192359	0.798540
O	0.021331	0.777403	0.099571
H	-0.241323	0.542605	1.021968
H	0.176518	1.756827	0.132999
O	1.284690	3.055580	-2.409960
H	0.516748	2.768214	-2.931976
H	1.813706	2.254795	-2.317917
O	3.045736	-2.441639	-1.093479
H	2.765615	-1.545731	-1.372132
H	3.366797	-2.326509	-0.193804
O	2.032443	0.091250	-1.682115
H	1.332075	0.239580	-1.015892
H	1.526087	-0.189160	-2.491239
O	-4.008946	-1.238608	1.314978
H	-3.850021	-0.351769	1.679366
H	-3.241624	-1.765478	1.588145

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	H3	0.996933
O1	H2	0.958885
H4	O15	0.958509
H5	O13	0.958324
H6	O17	0.970416
O7	H8	0.962350
O7	H11	0.995434
O9	H12	0.972784
O9	H10	0.988593
O13	H14	0.990730
O15	H16	0.997153
O17	H18	0.967230
O19	H20	0.967554
O19	H21	0.975091
O22	H24	0.969408
O22	H23	0.972306
O25	H26	0.959277
O25	H27	0.990862
O28	H30	0.982988
O28	H29	0.985375
O31	H33	0.977233
O31	H32	0.963829
O34	H35	0.958747
O34	H36	0.999153
O37	H39	0.984440
O37	H38	0.974328
O40	H42	0.971282
O40	H41	0.971168
O43	H45	0.978126
O43	H44	0.985303
O46	H48	0.968654
O46	H47	0.966438
O49	H51	0.992206
O49	H50	0.987387
O52	H54	0.964151
O52	H53	0.972016
O55	H56	0.979166
O55	H57	0.962159
O58	H60	0.994841
O58	H59	0.977942
O61	H62	0.971864
O61	H63	0.970049

Total SCF energy

	Value	Units
Total Energy	-1602.01097024	Eh
Nuclear Repulsion	2648.81611800	Eh
Electronic Energy	-4250.82708824	Eh
One Electron Energy	-7495.12501012	Eh
Two Electron Energy	3244.29792188	Eh
Potential Energy	-3194.05022754	Eh
Kinetic Energy	1592.03925730	Eh
Virial Ratio	2.00626348

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53388	0.04394	-1.48994
y	0.05788	-0.03480	0.02308
z	-0.93803	0.09958	-0.83846
μ [Debye]			4.34600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01097024	Eh
Dispersion correction	-0.03316886	Eh
Final Single Point Energy	-1601.82964971	Eh
Nuclear Repulsion	2648.816118	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF1_orca
O	0.966407	-4.037877	-0.996999
H	1.149705	-4.837542	-1.493655
H	1.770511	-3.456637	-1.093535
H	-4.601741	-1.236028	-1.714091
H	-1.510491	2.173601	-4.312071
H	0.914827	-4.076566	0.942880
O	2.439919	-1.216635	1.622523
H	1.696407	-0.948793	1.073534
O	-1.333338	-2.208761	1.495875
H	-0.653668	-2.881433	1.746802
H	2.336380	-0.640785	2.427963
H	-1.186425	-2.055539	0.546351
O	-0.945906	1.779906	-3.645128
H	-1.517413	1.558947	-2.866695
O	-3.742143	-1.183853	-1.293034
H	-3.907362	-1.228500	-0.310651
O	0.801752	-3.775402	1.858305
H	1.485939	-3.104782	1.989880
O	-2.610002	3.053870	0.475185
H	-1.705614	3.396523	0.506846
H	-2.620945	2.471639	-0.306930
O	1.877790	0.558045	3.510219
H	0.910905	0.484771	3.439109
H	2.096130	1.402271	3.086676
O	2.599444	2.817217	1.750084
H	3.228059	3.454781	2.094385
H	3.123847	2.201875	1.177352
O	-2.203535	1.063711	-1.441086
H	-1.419357	0.797383	-0.906927
H	-2.802539	0.284626	-1.460180
O	-0.962311	-2.132540	-1.384664
H	-1.883778	-2.336257	-1.580872
H	-0.439521	-2.958064	-1.373358
O	-3.187198	1.333098	2.359520
H	-3.696428	1.759280	3.051180
H	-2.990905	2.031780	1.672721
O	0.388650	3.400685	0.132047
H	1.159760	3.431287	0.726942
H	0.734775	3.463958	-0.787350
O	0.358405	-0.725011	-3.551661
H	-0.129917	0.078140	-3.795597
H	-0.205405	-1.195136	-2.915804
O	-0.738212	0.153617	2.596613
H	-0.969510	-0.771867	2.349904
H	-1.590582	0.622040	2.700203
O	3.931580	1.006443	0.326284
H	3.561290	0.872798	-0.556532
H	3.702211	0.193032	0.799636
O	0.020184	0.778536	0.099165
H	-0.242110	0.541976	1.021296
H	0.174531	1.757839	0.134084
O	1.283650	3.056133	-2.409175
H	0.517291	2.769488	-2.933883
H	1.813635	2.255800	-2.318611
O	3.044311	-2.442091	-1.094103
H	2.763024	-1.546769	-1.373487
H	3.364456	-2.326554	-0.194032
O	2.032840	0.094216	-1.682597
H	1.333232	0.239184	-1.014795
H	1.526120	-0.188933	-2.490564
O	-4.007979	-1.238207	1.314393
H	-3.848891	-0.351029	1.678000
H	-3.241002	-1.765354	1.588159

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	H3	0.996866
O1	H2	0.959025
H4	O15	0.958603
H5	O13	0.958418
H6	O17	0.970303
O7	H8	0.962257
O7	H11	0.995519
O9	H12	0.972963
O9	H10	0.988637
O13	H14	0.990657
O15	H16	0.997180
O17	H18	0.967034
O19	H20	0.967642
O19	H21	0.975098
O22	H24	0.969422
O22	H23	0.972261
O25	H26	0.959264
O25	H27	0.990791
O28	H30	0.982926
O28	H29	0.985491
O31	H33	0.977204
O31	H32	0.963898
O34	H35	0.958822
O34	H36	0.999190
O37	H39	0.984427
O37	H38	0.974396
O40	H42	0.971192
O40	H41	0.971089
O43	H45	0.978103
O43	H44	0.985335
O46	H48	0.968664
O46	H47	0.966613
O49	H51	0.992006
O49	H50	0.987464
O52	H54	0.964167
O52	H53	0.972003
O55	H56	0.979173
O55	H57	0.962273
O58	H60	0.994861
O58	H59	0.977971
O61	H62	0.971907
O61	H63	0.970096

Total SCF energy

	Value	Units
Total Energy	-1602.01086372	Eh
Nuclear Repulsion	2648.29843078	Eh
Electronic Energy	-4250.30929450	Eh
One Electron Energy	-7494.08654102	Eh
Two Electron Energy	3243.77724652	Eh
Potential Energy	-3194.04388631	Eh
Kinetic Energy	1592.03302258	Eh
Virial Ratio	2.00626736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52254	0.04228	-1.48026
y	0.05515	-0.03322	0.02193
z	-0.93995	0.09952	-0.84042
μ [Debye]			4.32700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01086372	Eh
Dispersion correction	-0.03315394	Eh
Final Single Point Energy	-1601.82964971	Eh
Nuclear Repulsion	2648.29843078	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF1_orca
O	0.965542	-4.040573	-0.996534
H	1.147976	-4.839210	-1.495512
H	1.768513	-3.458103	-1.095124
H	-4.598815	-1.239443	-1.715334
H	-1.510101	2.174875	-4.313653
H	0.915573	-4.079584	0.944954
O	2.440108	-1.217819	1.622094
H	1.696039	-0.950521	1.073827
O	-1.332259	-2.209633	1.496814
H	-0.653378	-2.883112	1.747655
H	2.336440	-0.642433	2.427811
H	-1.184772	-2.055689	0.547377
O	-0.946111	1.780047	-3.646727
H	-1.517816	1.561567	-2.867624
O	-3.739815	-1.188046	-1.292734
H	-3.908200	-1.220403	-0.310502
O	0.802331	-3.777795	1.860025
H	1.486439	-3.107440	1.991246
O	-2.610404	3.055097	0.474285
H	-1.706056	3.398118	0.505631
H	-2.621882	2.473022	-0.308002
O	1.878932	0.557417	3.511352
H	0.912028	0.484357	3.440095
H	2.097403	1.401638	3.087919
O	2.598738	2.817917	1.751014
H	3.227855	3.455464	2.094353
H	3.122026	2.202580	1.177315
O	-2.204921	1.063966	-1.442582
H	-1.420511	0.799041	-0.907671
H	-2.803323	0.284300	-1.460812
O	-0.961610	-2.132791	-1.383872
H	-1.883538	-2.335961	-1.579201
H	-0.439113	-2.958436	-1.373344
O	-3.185858	1.333648	2.359175
H	-3.696161	1.759381	3.050501
H	-2.991420	2.032646	1.672042
O	0.387693	3.402096	0.131880
H	1.158810	3.433301	0.726821
H	0.733547	3.465001	-0.787643
O	0.358829	-0.725109	-3.551099
H	-0.129055	0.077921	-3.796026
H	-0.205080	-1.195178	-2.915443
O	-0.737513	0.153087	2.596898
H	-0.969436	-0.772495	2.350633
H	-1.589605	0.622364	2.699367
O	3.930872	1.006826	0.326434
H	3.560265	0.873155	-0.556462
H	3.702725	0.193136	0.799923
O	0.019183	0.779272	0.097987
H	-0.242115	0.542959	1.020485
H	0.174757	1.758208	0.132858
O	1.282906	3.057878	-2.409561
H	0.516726	2.770739	-2.934237
H	1.813029	2.257724	-2.318313
O	3.043409	-2.443730	-1.093919
H	2.762866	-1.548693	-1.375149
H	3.361499	-2.327565	-0.193029
O	2.033176	0.093367	-1.681256
H	1.334385	0.240440	-1.012835
H	1.524970	-0.184168	-2.490139
O	-4.006287	-1.239221	1.314776
H	-3.847799	-0.351725	1.678249
H	-3.239200	-1.766132	1.588651

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	H3	0.996872
O1	H2	0.959209
H4	O15	0.958704
H5	O13	0.958522
H6	O17	0.970183
O7	H8	0.962125
O7	H11	0.995488
O9	H12	0.973079
O9	H10	0.988623
O13	H14	0.990748
O15	H16	0.997086
O17	H18	0.966746
O19	H20	0.967725
O19	H21	0.975149
O22	H24	0.969399
O22	H23	0.972275
O25	H26	0.959237
O25	H27	0.990758
O28	H30	0.983004
O28	H29	0.985705
O31	H33	0.977141
O31	H32	0.964045
O34	H35	0.958952
O34	H36	0.999278
O37	H39	0.984426
O37	H38	0.974449
O40	H42	0.971091
O40	H41	0.971019
O43	H45	0.978152
O43	H44	0.985463
O46	H48	0.968677
O46	H47	0.966811
O49	H51	0.991834
O49	H50	0.987483
O52	H54	0.964159
O52	H53	0.971990
O55	H56	0.979227
O55	H57	0.962434
O58	H60	0.994782
O58	H59	0.978124
O61	H62	0.972049
O61	H63	0.970085

Total SCF energy

	Value	Units
Total Energy	-1602.01080612	Eh
Nuclear Repulsion	2647.93695993	Eh
Electronic Energy	-4249.94776605	Eh
One Electron Energy	-7493.36285884	Eh
Two Electron Energy	3243.41509279	Eh
Potential Energy	-3194.03910228	Eh
Kinetic Energy	1592.02829615	Eh
Virial Ratio	2.00627031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.52937	0.04261	-1.48676
y	0.07811	-0.03876	0.03935
z	-0.94660	0.10106	-0.84554
μ [Debye]			4.34858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01080612	Eh
Dispersion correction	-0.03314399	Eh
Final Single Point Energy	-1601.82966035	Eh
Nuclear Repulsion	2647.93695993	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF1_orca
O	0.964595	-4.042945	-0.995787
H	1.146480	-4.840403	-1.496717
H	1.765964	-3.458838	-1.096665
H	-4.597233	-1.242732	-1.715278
H	-1.509804	2.175908	-4.315425
H	0.915461	-4.083206	0.947125
O	2.439452	-1.219348	1.622202
H	1.695017	-0.951404	1.074636
O	-1.330829	-2.209682	1.497938
H	-0.654002	-2.885381	1.747920
H	2.336629	-0.644988	2.428564
H	-1.184173	-2.056359	0.548383
O	-0.945780	1.781608	-3.648306
H	-1.517764	1.562093	-2.869801
O	-3.738323	-1.188270	-1.292945
H	-3.906029	-1.223754	-0.310750
O	0.802305	-3.779568	1.861593
H	1.488217	-3.110868	1.992493
O	-2.611116	3.057146	0.473353
H	-1.706543	3.399487	0.504433
H	-2.622835	2.473596	-0.307751
O	1.879951	0.556454	3.511088
H	0.912957	0.483596	3.441201
H	2.097584	1.401702	3.089377
O	2.598136	2.818276	1.752153
H	3.227813	3.455753	2.094600
H	3.120222	2.203918	1.176439
O	-2.205195	1.065125	-1.444350
H	-1.422476	0.800680	-0.906846
H	-2.804281	0.286076	-1.461906
O	-0.960360	-2.132975	-1.381903
H	-1.882292	-2.334092	-1.579381
H	-0.439057	-2.959434	-1.373725
O	-3.184585	1.334544	2.358025
H	-3.694723	1.760061	3.049575
H	-2.990153	2.033848	1.671282
O	0.386366	3.404084	0.131771
H	1.157474	3.433654	0.726621
H	0.732297	3.465364	-0.787852
O	0.358897	-0.723940	-3.549917
H	-0.129993	0.078136	-3.795750
H	-0.205464	-1.195648	-2.915789
O	-0.736733	0.153726	2.596147
H	-0.967025	-0.772619	2.351395
H	-1.589709	0.621019	2.700371
O	3.929644	1.007468	0.326622
H	3.559515	0.873420	-0.556341
H	3.703637	0.192849	0.799371
O	0.018421	0.780717	0.096865
H	-0.241782	0.544701	1.019601
H	0.174840	1.759524	0.131358
O	1.282939	3.060066	-2.410482
H	0.515593	2.772196	-2.933007
H	1.812141	2.259554	-2.317239
O	3.041502	-2.444698	-1.093478
H	2.763580	-1.548904	-1.374467
H	3.360407	-2.329199	-0.192860
O	2.033030	0.094107	-1.680276
H	1.332767	0.242529	-1.013745
H	1.526710	-0.185909	-2.489369
O	-4.004763	-1.238813	1.314661
H	-3.846093	-0.351375	1.677950
H	-3.238150	-1.766077	1.589117

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	H3	0.996770
O1	H2	0.959141
H4	O15	0.958675
H5	O13	0.958459
H6	O17	0.970181
O7	H8	0.962188
O7	H11	0.995330
O9	H12	0.972970
O9	H10	0.988511
O13	H14	0.990668
O15	H16	0.997041
O17	H18	0.966835
O19	H20	0.967686
O19	H21	0.975085
O22	H24	0.969355
O22	H23	0.972250
O25	H26	0.959239
O25	H27	0.990685
O28	H30	0.982919
O28	H29	0.985642
O31	H33	0.977168
O31	H32	0.964056
O34	H35	0.958930
O34	H36	0.999223
O37	H39	0.984444
O37	H38	0.974335
O40	H42	0.971149
O40	H41	0.970965
O43	H45	0.978158
O43	H44	0.985420
O46	H48	0.968594
O46	H47	0.966741
O49	H51	0.991827
O49	H50	0.987345
O52	H54	0.964141
O52	H53	0.971968
O55	H56	0.979103
O55	H57	0.962369
O58	H60	0.994686
O58	H59	0.978090
O61	H62	0.971957
O61	H63	0.970066

Total SCF energy

	Value	Units
Total Energy	-1602.01074892	Eh
Nuclear Repulsion	2647.76108984	Eh
Electronic Energy	-4249.77183875	Eh
One Electron Energy	-7493.02245714	Eh
Two Electron Energy	3243.25061839	Eh
Potential Energy	-3194.04090792	Eh
Kinetic Energy	1592.03015900	Eh
Virial Ratio	2.00626910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53103	0.04326	-1.48777
y	0.06019	-0.03625	0.02394
z	-0.94789	0.10137	-0.84652
μ [Debye]			4.35132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01074892	Eh
Dispersion correction	-0.03313648	Eh
Final Single Point Energy	-1601.82966452	Eh
Nuclear Repulsion	2647.76108984	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF1_orca
O	0.964595	-4.042945	-0.995787
H	1.146480	-4.840403	-1.496717
H	1.765964	-3.458838	-1.096665
H	-4.597233	-1.242732	-1.715278
H	-1.509804	2.175908	-4.315425
H	0.915461	-4.083206	0.947125
O	2.439452	-1.219348	1.622202
H	1.695017	-0.951404	1.074636
O	-1.330829	-2.209682	1.497938
H	-0.654002	-2.885381	1.747920
H	2.336629	-0.644988	2.428564
H	-1.184173	-2.056359	0.548383
O	-0.945780	1.781608	-3.648306
H	-1.517764	1.562093	-2.869801
O	-3.738323	-1.188270	-1.292945
H	-3.906029	-1.223754	-0.310750
O	0.802305	-3.779568	1.861593
H	1.488217	-3.110868	1.992493
O	-2.611116	3.057146	0.473353
H	-1.706543	3.399487	0.504433
H	-2.622835	2.473596	-0.307751
O	1.879951	0.556454	3.511088
H	0.912957	0.483596	3.441201
H	2.097584	1.401702	3.089377
O	2.598136	2.818276	1.752153
H	3.227813	3.455753	2.094600
H	3.120222	2.203918	1.176439
O	-2.205195	1.065125	-1.444350
H	-1.422476	0.800680	-0.906846
H	-2.804281	0.286076	-1.461906
O	-0.960360	-2.132975	-1.381903
H	-1.882292	-2.334092	-1.579381
H	-0.439057	-2.959434	-1.373725
O	-3.184585	1.334544	2.358025
H	-3.694723	1.760061	3.049575
H	-2.990153	2.033848	1.671282
O	0.386366	3.404084	0.131771
H	1.157474	3.433654	0.726621
H	0.732297	3.465364	-0.787852
O	0.358897	-0.723940	-3.549917
H	-0.129993	0.078136	-3.795750
H	-0.205464	-1.195648	-2.915789
O	-0.736733	0.153726	2.596147
H	-0.967025	-0.772619	2.351395
H	-1.589709	0.621019	2.700371
O	3.929644	1.007468	0.326622
H	3.559515	0.873420	-0.556341
H	3.703637	0.192849	0.799371
O	0.018421	0.780717	0.096865
H	-0.241782	0.544701	1.019601
H	0.174840	1.759524	0.131358
O	1.282939	3.060066	-2.410482
H	0.515593	2.772196	-2.933007
H	1.812141	2.259554	-2.317239
O	3.041502	-2.444698	-1.093478
H	2.763580	-1.548904	-1.374467
H	3.360407	-2.329199	-0.192860
O	2.033030	0.094107	-1.680276
H	1.332767	0.242529	-1.013745
H	1.526710	-0.185909	-2.489369
O	-4.004763	-1.238813	1.314661
H	-3.846093	-0.351375	1.677950
H	-3.238150	-1.766077	1.589117

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	H3	0.996770
O1	H2	0.959141
H4	O15	0.958675
H5	O13	0.958459
H6	O17	0.970181
O7	H8	0.962188
O7	H11	0.995330
O9	H12	0.972970
O9	H10	0.988511
O13	H14	0.990668
O15	H16	0.997041
O17	H18	0.966835
O19	H20	0.967686
O19	H21	0.975085
O22	H24	0.969355
O22	H23	0.972250
O25	H26	0.959239
O25	H27	0.990685
O28	H30	0.982919
O28	H29	0.985642
O31	H33	0.977168
O31	H32	0.964056
O34	H35	0.958930
O34	H36	0.999223
O37	H39	0.984444
O37	H38	0.974335
O40	H42	0.971149
O40	H41	0.970965
O43	H45	0.978158
O43	H44	0.985420
O46	H48	0.968594
O46	H47	0.966741
O49	H51	0.991827
O49	H50	0.987345
O52	H54	0.964141
O52	H53	0.971968
O55	H56	0.979103
O55	H57	0.962369
O58	H60	0.994686
O58	H59	0.978090
O61	H62	0.971957
O61	H63	0.970066

Total SCF energy

	Value	Units
Total Energy	-1602.01076199	Eh
Nuclear Repulsion	2647.76108984	Eh
Electronic Energy	-4249.77185182	Eh
One Electron Energy	-7493.02276673	Eh
Two Electron Energy	3243.25091491	Eh
Potential Energy	-3194.04171770	Eh
Kinetic Energy	1592.03095571	Eh
Virial Ratio	2.00626860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53103	0.04326	-1.48777
y	0.06019	-0.03611	0.02408
z	-0.94789	0.10141	-0.84648
μ [Debye]			4.35127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01076199	Eh
Dispersion correction	-0.03313648	Eh
Final Single Point Energy	-1601.82967759	Eh
Nuclear Repulsion	2647.76108984	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495563
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42O21
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