/15H2O/14H2O/water CONF256

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF256_orca
O	0.999872	2.804596	-1.703522
H	2.450951	-2.420257	1.136865
H	-0.758308	-2.654499	1.782085
O	-0.026190	-1.935970	-1.014744
H	-0.243963	-2.545066	-0.270971
O	0.760073	0.669982	2.099643
H	1.285959	0.150879	1.450583
H	-0.708919	-1.229902	-0.987434
H	0.012632	0.083725	2.332228
O	2.405893	-3.286830	1.585065
H	2.677971	-3.916714	0.910003
O	-0.419175	-3.406433	1.258242
H	0.536761	-3.431980	1.456777
O	-0.113443	2.787165	0.841374
H	0.240021	1.978757	1.317600
H	0.295561	3.540868	1.285305
O	-0.618559	1.298443	-3.182858
H	-0.044088	1.930635	-2.674760
H	-1.049771	1.815398	-3.871176
O	2.088589	-0.854203	0.290351
H	1.314459	-1.208642	-0.211077
H	2.572819	-0.310560	-0.362679
O	-1.277368	-1.132111	2.637793
H	-2.104595	-0.718283	2.281795
H	-1.435221	-1.265589	3.578493
O	-3.444696	0.064403	1.623277
H	-3.183687	1.013649	1.717039
H	-3.346367	-0.117131	0.678233
O	-2.669661	2.652964	1.854013
H	-3.240811	3.146766	1.255450
H	-1.771249	2.722853	1.463790
O	-1.810835	0.143407	-1.031509
H	-1.441599	0.683429	-0.321598
H	-1.509552	0.589003	-1.857017
O	1.266965	-0.771405	-3.358233
H	0.912351	-1.352239	-2.666104
H	0.581860	-0.082890	-3.455565
O	2.912066	0.730223	-1.803017
H	2.390398	0.175743	-2.432526
H	1.746248	2.177309	-1.678461
H	3.787831	0.819722	-2.193265
H	0.607825	2.776820	-0.805846

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	0.975292
O1	H42	0.979946
H2	O10	0.976659
H3	O12	0.977153
O4	H5	0.985709
O4	H8	0.982546
O6	H9	0.977988
O6	H7	0.983516
O10	H11	0.962543
O12	H13	0.976669
O14	H16	0.965623
O14	H15	1.002622
O17	H19	0.962792
O17	H18	0.993905
O20	H22	0.977995
O20	H21	0.988096
O23	H24	0.991107
O23	H25	0.963146
O26	H28	0.967332
O26	H27	0.988931
O29	H31	0.981989
O29	H30	0.963499
O32	H33	0.965367
O32	H34	0.985287
O35	H37	0.976164
O35	H36	0.970650
O38	H41	0.962948
O38	H39	0.987860

Solvation input


CPCM Dielectric	-0.09896590Eh
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	-1068.04914329	Eh
Nuclear Repulsion	1288.81984118	Eh
Electronic Energy	-2356.86898447	Eh
One Electron Energy	-4042.10304596	Eh
Two Electron Energy	1685.23406149	Eh
Potential Energy	-2129.27893954	Eh
Kinetic Energy	1061.22979625	Eh
Virial Ratio	2.00642589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38992	-0.08556	0.30436
y	2.35003	0.48628	2.83632
z	-1.11035	-0.12422	-1.23458
μ [Debye]			7.90066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04914329	Eh
Dispersion correction	-0.01879889	Eh
Final Single Point Energy	-1067.93373782	Eh
CPCM Dielectric	-0.0989659	Eh
Nuclear Repulsion	1288.81984118	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF256_orca
O	1.000998	2.805500	-1.704781
H	2.453817	-2.421581	1.134909
H	-0.758473	-2.655571	1.782335
O	-0.027895	-1.940548	-1.016207
H	-0.243355	-2.546533	-0.270443
O	0.762550	0.669557	2.098861
H	1.285467	0.150176	1.448068
H	-0.707526	-1.232469	-0.989345
H	0.014716	0.083515	2.332227
O	2.406710	-3.286427	1.585425
H	2.679705	-3.917587	0.912693
O	-0.418217	-3.407661	1.259886
H	0.537318	-3.430130	1.458518
O	-0.115126	2.784353	0.843442
H	0.239778	1.979405	1.321640
H	0.291949	3.539212	1.283029
O	-0.619988	1.297792	-3.178142
H	-0.043699	1.930359	-2.673595
H	-1.053104	1.813722	-3.865488
O	2.088284	-0.856771	0.287793
H	1.316151	-1.212835	-0.214658
H	2.570703	-0.312365	-0.365345
O	-1.279248	-1.130415	2.633321
H	-2.108257	-0.719105	2.279589
H	-1.434488	-1.261851	3.574153
O	-3.448089	0.067633	1.627712
H	-3.184710	1.014552	1.714063
H	-3.360080	-0.114005	0.684932
O	-2.675481	2.654569	1.850800
H	-3.240090	3.143975	1.244752
H	-1.774832	2.725035	1.467563
O	-1.805685	0.145542	-1.025542
H	-1.431948	0.679874	-0.316794
H	-1.507331	0.593800	-1.847815
O	1.266850	-0.768154	-3.361284
H	0.916607	-1.351001	-2.669980
H	0.579470	-0.081761	-3.453476
O	2.912376	0.730079	-1.804523
H	2.393061	0.177691	-2.436938
H	1.748098	2.179615	-1.680734
H	3.789483	0.818417	-2.190824
H	0.612578	2.778318	-0.806169

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	0.974920
O1	H42	0.979343
H2	O10	0.976290
H3	O12	0.976917
O4	H5	0.984787
O4	H8	0.981833
O6	H9	0.978346
O6	H7	0.983224
O10	H11	0.962007
O12	H13	0.976221
O14	H16	0.963721
O14	H15	1.001285
O17	H19	0.962402
O17	H18	0.993387
O20	H22	0.977597
O20	H21	0.987638
O23	H24	0.990736
O23	H25	0.962569
O26	H28	0.964143
O26	H27	0.986651
O29	H31	0.981328
O29	H30	0.962079
O32	H33	0.963075
O32	H34	0.982895
O35	H37	0.975769
O35	H36	0.969681
O38	H41	0.962470
O38	H39	0.987304

Solvation input


CPCM Dielectric	-0.09886623Eh
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	-1068.04904378	Eh
Nuclear Repulsion	1288.86647519	Eh
Electronic Energy	-2356.91551898	Eh
One Electron Energy	-4042.16978794	Eh
Two Electron Energy	1685.25426896	Eh
Potential Energy	-2129.31567675	Eh
Kinetic Energy	1061.26663296	Eh
Virial Ratio	2.00639086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40364	-0.08538	0.31826
y	2.34791	0.48806	2.83597
z	-1.11258	-0.12473	-1.23731
μ [Debye]			7.90615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04904378	Eh
Dispersion correction	-0.01879728	Eh
Final Single Point Energy	-1067.93383233	Eh
CPCM Dielectric	-0.09886623	Eh
Nuclear Repulsion	1288.86647519	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF256_orca
O	1.004890	2.809099	-1.706715
H	2.456655	-2.423207	1.133785
H	-0.757935	-2.656364	1.782308
O	-0.030180	-1.948228	-1.019435
H	-0.242522	-2.551997	-0.271926
O	0.765896	0.668183	2.098355
H	1.286735	0.148157	1.446694
H	-0.705738	-1.237184	-0.990184
H	0.016065	0.083483	2.329470
O	2.409203	-3.286407	1.587009
H	2.682286	-3.919199	0.916193
O	-0.416660	-3.409784	1.262756
H	0.538676	-3.429433	1.461578
O	-0.116134	2.783671	0.846289
H	0.239548	1.978502	1.321623
H	0.290361	3.537939	1.285107
O	-0.620732	1.298055	-3.171862
H	-0.044278	1.931893	-2.669828
H	-1.057522	1.812824	-3.857467
O	2.088384	-0.860411	0.283042
H	1.316716	-1.217176	-0.218783
H	2.568336	-0.315197	-0.370933
O	-1.282344	-1.127879	2.627107
H	-2.113031	-0.716332	2.277958
H	-1.433009	-1.257026	3.568730
O	-3.456657	0.070862	1.634377
H	-3.190622	1.015790	1.719685
H	-3.376279	-0.106972	0.691769
O	-2.682977	2.659096	1.844770
H	-3.241109	3.141323	1.227734
H	-1.780670	2.723689	1.465827
O	-1.800410	0.146321	-1.014550
H	-1.420721	0.674306	-0.305631
H	-1.502817	0.595740	-1.834711
O	1.267566	-0.763165	-3.367600
H	0.921993	-1.349784	-2.678090
H	0.577936	-0.078165	-3.452758
O	2.914000	0.730897	-1.806822
H	2.396382	0.180225	-2.441496
H	1.750999	2.182453	-1.681921
H	3.793117	0.816184	-2.188678
H	0.615648	2.780988	-0.809172

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	0.974668
O1	H42	0.978715
H2	O10	0.976103
H3	O12	0.976752
O4	H5	0.984071
O4	H8	0.981233
O6	H9	0.978537
O6	H7	0.983037
O10	H11	0.961766
O12	H13	0.976004
O14	H16	0.962663
O14	H15	1.000375
O17	H19	0.962199
O17	H18	0.993020
O20	H22	0.977392
O20	H21	0.987209
O23	H24	0.990614
O23	H25	0.962306
O26	H28	0.962598
O26	H27	0.985363
O29	H31	0.980779
O29	H30	0.961659
O32	H33	0.962028
O32	H34	0.981429
O35	H37	0.975739
O35	H36	0.969003
O38	H41	0.962255
O38	H39	0.986904

Solvation input


CPCM Dielectric	-0.09903464Eh
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	-1068.04883274	Eh
Nuclear Repulsion	1288.41800463	Eh
Electronic Energy	-2356.46683737	Eh
One Electron Energy	-4041.23994640	Eh
Two Electron Energy	1684.77310903	Eh
Potential Energy	-2129.33812969	Eh
Kinetic Energy	1061.28929696	Eh
Virial Ratio	2.00636917

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41411	-0.08470	0.32941
y	2.33464	0.49109	2.82574
z	-1.11250	-0.12711	-1.23961
μ [Debye]			7.88774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04883274	Eh
Dispersion correction	-0.01878798	Eh
Final Single Point Energy	-1067.93389189	Eh
CPCM Dielectric	-0.09903464	Eh
Nuclear Repulsion	1288.41800463	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF256_orca
O	1.011398	2.816073	-1.708750
H	2.460915	-2.425826	1.132168
H	-0.756986	-2.657470	1.781602
O	-0.033660	-1.962284	-1.025706
H	-0.241345	-2.562408	-0.274816
O	0.770911	0.663932	2.096743
H	1.287997	0.144491	1.442111
H	-0.703856	-1.247201	-0.991677
H	0.017902	0.081604	2.323676
O	2.414140	-3.286206	1.590540
H	2.686818	-3.922562	0.922994
O	-0.413522	-3.413924	1.268163
H	0.541613	-3.429319	1.467590
O	-0.117442	2.782299	0.849849
H	0.240561	1.979341	1.325163
H	0.285994	3.538778	1.286818
O	-0.622254	1.299009	-3.160291
H	-0.040462	1.934341	-2.666920
H	-1.065373	1.811368	-3.843575
O	2.088692	-0.866555	0.274180
H	1.319027	-1.226086	-0.227679
H	2.566113	-0.319514	-0.380068
O	-1.287075	-1.123719	2.617654
H	-2.120435	-0.712913	2.274171
H	-1.431070	-1.248806	3.560832
O	-3.471521	0.077034	1.647475
H	-3.205096	1.021500	1.726871
H	-3.404835	-0.099563	0.703873
O	-2.694532	2.668223	1.834210
H	-3.243730	3.137157	1.198499
H	-1.788359	2.726170	1.464460
O	-1.792664	0.145184	-0.994903
H	-1.404593	0.662040	-0.282585
H	-1.496473	0.599630	-1.811700
O	1.269099	-0.754039	-3.379377
H	0.930610	-1.348580	-2.693853
H	0.575695	-0.071071	-3.453098
O	2.916765	0.732334	-1.809851
H	2.400542	0.186360	-2.449155
H	1.757167	2.189125	-1.685480
H	3.799380	0.812395	-2.184744
H	0.622985	2.785169	-0.811845

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	0.974565
O1	H42	0.977885
H2	O10	0.975985
H3	O12	0.976632
O4	H5	0.983421
O4	H8	0.980645
O6	H9	0.978584
O6	H7	0.982721
O10	H11	0.961728
O12	H13	0.975854
O14	H16	0.962270
O14	H15	0.999415
O17	H19	0.962156
O17	H18	0.992745
O20	H22	0.977356
O20	H21	0.986666
O23	H24	0.990571
O23	H25	0.962271
O26	H28	0.962298
O26	H27	0.984531
O29	H31	0.980420
O29	H30	0.962105
O32	H33	0.961840
O32	H34	0.980514
O35	H37	0.976058
O35	H36	0.968502
O38	H41	0.962270
O38	H39	0.986551

Solvation input


CPCM Dielectric	-0.09922610Eh
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	-1068.04846624	Eh
Nuclear Repulsion	1287.45009024	Eh
Electronic Energy	-2355.49855648	Eh
One Electron Energy	-4039.29261795	Eh
Two Electron Energy	1683.79406147	Eh
Potential Energy	-2129.34641909	Eh
Kinetic Energy	1061.29795286	Eh
Virial Ratio	2.00636062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42786	-0.08345	0.34441
y	2.31681	0.49732	2.81413
z	-1.12055	-0.13098	-1.25153
μ [Debye]			7.87723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04846624	Eh
Dispersion correction	-0.01876408	Eh
Final Single Point Energy	-1067.93395673	Eh
CPCM Dielectric	-0.0992261	Eh
Nuclear Repulsion	1287.45009024	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF256_orca
O	1.018741	2.823148	-1.710006
H	2.464235	-2.427690	1.131369
H	-0.755697	-2.658033	1.781331
O	-0.035844	-1.975266	-1.032157
H	-0.239775	-2.572552	-0.278180
O	0.773471	0.659791	2.093511
H	1.288989	0.140330	1.437940
H	-0.702518	-1.257359	-0.992155
H	0.019419	0.078639	2.319699
O	2.418690	-3.285724	1.594258
H	2.690925	-3.925545	0.929658
O	-0.410569	-3.417011	1.272918
H	0.544453	-3.430170	1.472909
O	-0.118070	2.783476	0.851289
H	0.240701	1.979238	1.323349
H	0.284053	3.539404	1.291179
O	-0.621317	1.300085	-3.150384
H	-0.041300	1.938596	-2.659468
H	-1.070608	1.810301	-3.831405
O	2.089047	-0.871800	0.265527
H	1.320426	-1.233722	-0.235545
H	2.564616	-0.322571	-0.388558
O	-1.292133	-1.120529	2.611003
H	-2.127175	-0.707517	2.274181
H	-1.429037	-1.243352	3.555698
O	-3.485894	0.083164	1.659752
H	-3.217507	1.027740	1.735113
H	-3.427537	-0.094793	0.715235
O	-2.702788	2.677016	1.823521
H	-3.246941	3.134764	1.174978
H	-1.794048	2.728818	1.459223
O	-1.787584	0.140965	-0.980394
H	-1.397053	0.649396	-0.262887
H	-1.490133	0.600991	-1.793887
O	1.271243	-0.745152	-3.390684
H	0.937571	-1.347731	-2.710012
H	0.574818	-0.063902	-3.455473
O	2.919393	0.733941	-1.812213
H	2.403982	0.190407	-2.454049
H	1.763586	2.195067	-1.686832
H	3.804674	0.809341	-2.182054
H	0.629536	2.791168	-0.813757

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	0.974585
O1	H42	0.977633
H2	O10	0.975993
H3	O12	0.976547
O4	H5	0.983270
O4	H8	0.980533
O6	H9	0.978516
O6	H7	0.982533
O10	H11	0.961861
O12	H13	0.975826
O14	H16	0.962618
O14	H15	0.999178
O17	H19	0.962275
O17	H18	0.992529
O20	H22	0.977571
O20	H21	0.986326
O23	H24	0.990618
O23	H25	0.962433
O26	H28	0.962905
O26	H27	0.984853
O29	H31	0.980411
O29	H30	0.962416
O32	H33	0.962202
O32	H34	0.980751
O35	H37	0.976374
O35	H36	0.968376
O38	H41	0.962388
O38	H39	0.986423

Solvation input


CPCM Dielectric	-0.09944249Eh
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	-1068.04814235	Eh
Nuclear Repulsion	1286.41549802	Eh
Electronic Energy	-2354.46364037	Eh
One Electron Energy	-4037.22304496	Eh
Two Electron Energy	1682.75940459	Eh
Potential Energy	-2129.33865577	Eh
Kinetic Energy	1061.29051342	Eh
Virial Ratio	2.00636737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43273	-0.08227	0.35046
y	2.29487	0.50324	2.79810
z	-1.11061	-0.13516	-1.24577
μ [Debye]			7.83605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04814235	Eh
Dispersion correction	-0.01873751	Eh
Final Single Point Energy	-1067.93399898	Eh
CPCM Dielectric	-0.09944249	Eh
Nuclear Repulsion	1286.41549802	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF256_orca
O	1.028767	2.834184	-1.708832
H	2.468694	-2.430078	1.130341
H	-0.754342	-2.658316	1.780764
O	-0.038013	-1.994125	-1.041224
H	-0.238035	-2.586823	-0.282630
O	0.775170	0.652767	2.086733
H	1.288198	0.134386	1.428690
H	-0.701316	-1.273453	-0.994269
H	0.018453	0.074336	2.310424
O	2.425216	-3.284485	1.600126
H	2.696890	-3.929741	0.940277
O	-0.405989	-3.420690	1.279958
H	0.548867	-3.430130	1.480840
O	-0.118163	2.785897	0.852395
H	0.241026	1.979956	1.320833
H	0.281747	3.540508	1.298071
O	-0.620476	1.302558	-3.133444
H	-0.032961	1.943259	-2.654165
H	-1.077759	1.809315	-3.811969
O	2.089451	-0.879275	0.252674
H	1.322804	-1.245253	-0.247678
H	2.562971	-0.326522	-0.400453
O	-1.299359	-1.116589	2.604724
H	-2.136572	-0.700998	2.276646
H	-1.426504	-1.237021	3.551304
O	-3.505145	0.093477	1.679161
H	-3.233985	1.038732	1.745864
H	-3.457829	-0.090806	0.734227
O	-2.712290	2.689649	1.807188
H	-3.251477	3.132158	1.143740
H	-1.800271	2.734218	1.449823
O	-1.782385	0.131650	-0.962261
H	-1.391402	0.630138	-0.237338
H	-1.481975	0.598832	-1.771262
O	1.274365	-0.731530	-3.407467
H	0.947394	-1.346269	-2.734605
H	0.574279	-0.052046	-3.458436
O	2.922505	0.735788	-1.814822
H	2.406935	0.198568	-2.461933
H	1.772147	2.204137	-1.687015
H	3.811194	0.805063	-2.178085
H	0.638207	2.799749	-0.813428

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	0.974705
O1	H42	0.977482
H2	O10	0.976012
H3	O12	0.976407
O4	H5	0.983242
O4	H8	0.980583
O6	H9	0.978387
O6	H7	0.982312
O10	H11	0.962062
O12	H13	0.975804
O14	H16	0.963324
O14	H15	0.998995
O17	H19	0.962448
O17	H18	0.992663
O20	H22	0.977922
O20	H21	0.985921
O23	H24	0.990594
O23	H25	0.962644
O26	H28	0.963898
O26	H27	0.985639
O29	H31	0.980548
O29	H30	0.962653
O32	H33	0.962742
O32	H34	0.981319
O35	H37	0.976943
O35	H36	0.968275
O38	H41	0.962563
O38	H39	0.986494

Solvation input


CPCM Dielectric	-0.09973225Eh
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	-1068.04768892	Eh
Nuclear Repulsion	1284.99796192	Eh
Electronic Energy	-2353.04565083	Eh
One Electron Energy	-4034.39479255	Eh
Two Electron Energy	1681.34914172	Eh
Potential Energy	-2129.32184553	Eh
Kinetic Energy	1061.27415662	Eh
Virial Ratio	2.00638245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43954	-0.08034	0.35920
y	2.26181	0.51241	2.77422
z	-1.10807	-0.14094	-1.24901
μ [Debye]			7.78692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04768892	Eh
Dispersion correction	-0.01869984	Eh
Final Single Point Energy	-1067.93403284	Eh
CPCM Dielectric	-0.09973225	Eh
Nuclear Repulsion	1284.99796192	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF256_orca
O	1.033265	2.838571	-1.705936
H	2.470001	-2.430164	1.130621
H	-0.753595	-2.657543	1.782135
O	-0.037521	-2.001620	-1.044082
H	-0.237438	-2.592478	-0.283943
O	0.771814	0.649257	2.079080
H	1.284990	0.130781	1.421324
H	-0.701534	-1.281522	-0.996087
H	0.015038	0.071751	2.304313
O	2.426923	-3.283071	1.602960
H	2.699239	-3.930547	0.945575
O	-0.404419	-3.420208	1.282916
H	0.550463	-3.429150	1.483563
O	-0.117136	2.788178	0.849599
H	0.239960	1.980359	1.316544
H	0.282098	3.540126	1.301196
O	-0.616512	1.303305	-3.126282
H	-0.035846	1.946322	-2.642632
H	-1.076572	1.809776	-3.803066
O	2.089315	-0.882020	0.246850
H	1.324006	-1.250439	-0.253684
H	2.562718	-0.327748	-0.405323
O	-1.302397	-1.115636	2.607400
H	-2.139867	-0.698941	2.282398
H	-1.426112	-1.236952	3.554218
O	-3.510498	0.099498	1.689348
H	-3.237815	1.045298	1.748611
H	-3.465708	-0.093281	0.745799
O	-2.712004	2.693497	1.799123
H	-3.252874	3.133591	1.136993
H	-1.799770	2.738757	1.442527
O	-1.783039	0.122912	-0.962914
H	-1.398692	0.620530	-0.233817
H	-1.478542	0.593114	-1.769130
O	1.277046	-0.724658	-3.414650
H	0.950797	-1.343759	-2.746111
H	0.576318	-0.045792	-3.461761
O	2.923183	0.736357	-1.815014
H	2.407652	0.200603	-2.463461
H	1.776213	2.208021	-1.684836
H	3.812257	0.804657	-2.177195
H	0.643628	2.805500	-0.809702

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	0.974685
O1	H42	0.977827
H2	O10	0.975915
H3	O12	0.976115
O4	H5	0.983306
O4	H8	0.980693
O6	H9	0.978240
O6	H7	0.982247
O10	H11	0.962048
O12	H13	0.975776
O14	H16	0.963719
O14	H15	0.999063
O17	H19	0.962395
O17	H18	0.992251
O20	H22	0.978089
O20	H21	0.985883
O23	H24	0.990261
O23	H25	0.962542
O26	H28	0.964082
O26	H27	0.986106
O29	H31	0.980500
O29	H30	0.961582
O32	H33	0.962771
O32	H34	0.981729
O35	H37	0.976780
O35	H36	0.967817
O38	H41	0.962441
O38	H39	0.986554

Solvation input


CPCM Dielectric	-0.09975666Eh
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	-1068.04757581	Eh
Nuclear Repulsion	1284.64334567	Eh
Electronic Energy	-2352.69092148	Eh
One Electron Energy	-4033.69268370	Eh
Two Electron Energy	1681.00176222	Eh
Potential Energy	-2129.31858802	Eh
Kinetic Energy	1061.27101220	Eh
Virial Ratio	2.00638533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42864	-0.08044	0.34820
y	2.24916	0.51664	2.76580
z	-1.09183	-0.14312	-1.23495
μ [Debye]			7.74978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04757581	Eh
Dispersion correction	-0.01868604	Eh
Final Single Point Energy	-1067.9340506	Eh
CPCM Dielectric	-0.09975666	Eh
Nuclear Repulsion	1284.64334567	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF256_orca
O	1.033265	2.838571	-1.705936
H	2.470001	-2.430164	1.130621
H	-0.753595	-2.657543	1.782135
O	-0.037521	-2.001620	-1.044082
H	-0.237438	-2.592478	-0.283943
O	0.771814	0.649257	2.079080
H	1.284990	0.130781	1.421324
H	-0.701534	-1.281522	-0.996087
H	0.015038	0.071751	2.304313
O	2.426923	-3.283071	1.602960
H	2.699239	-3.930547	0.945575
O	-0.404419	-3.420208	1.282916
H	0.550463	-3.429150	1.483563
O	-0.117136	2.788178	0.849599
H	0.239960	1.980359	1.316544
H	0.282098	3.540126	1.301196
O	-0.616512	1.303305	-3.126282
H	-0.035846	1.946322	-2.642632
H	-1.076572	1.809776	-3.803066
O	2.089315	-0.882020	0.246850
H	1.324006	-1.250439	-0.253684
H	2.562718	-0.327748	-0.405323
O	-1.302397	-1.115636	2.607400
H	-2.139867	-0.698941	2.282398
H	-1.426112	-1.236952	3.554218
O	-3.510498	0.099498	1.689348
H	-3.237815	1.045298	1.748611
H	-3.465708	-0.093281	0.745799
O	-2.712004	2.693497	1.799123
H	-3.252874	3.133591	1.136993
H	-1.799770	2.738757	1.442527
O	-1.783039	0.122912	-0.962914
H	-1.398692	0.620530	-0.233817
H	-1.478542	0.593114	-1.769130
O	1.277046	-0.724658	-3.414650
H	0.950797	-1.343759	-2.746111
H	0.576318	-0.045792	-3.461761
O	2.923183	0.736357	-1.815014
H	2.407652	0.200603	-2.463461
H	1.776213	2.208021	-1.684836
H	3.812257	0.804657	-2.177195
H	0.643628	2.805500	-0.809702

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	0.974685
O1	H42	0.977827
H2	O10	0.975915
H3	O12	0.976115
O4	H5	0.983306
O4	H8	0.980693
O6	H9	0.978240
O6	H7	0.982247
O10	H11	0.962048
O12	H13	0.975776
O14	H16	0.963719
O14	H15	0.999063
O17	H19	0.962395
O17	H18	0.992251
O20	H22	0.978089
O20	H21	0.985883
O23	H24	0.990261
O23	H25	0.962542
O26	H28	0.964082
O26	H27	0.986106
O29	H31	0.980500
O29	H30	0.961582
O32	H33	0.962771
O32	H34	0.981729
O35	H37	0.976780
O35	H36	0.967817
O38	H41	0.962441
O38	H39	0.986554

Solvation input


CPCM Dielectric	-0.09975854Eh
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	-1068.04760021	Eh
Nuclear Repulsion	1284.64334567	Eh
Electronic Energy	-2352.69094588	Eh
One Electron Energy	-4033.69411700	Eh
Two Electron Energy	1681.00317112	Eh
Potential Energy	-2129.31997837	Eh
Kinetic Energy	1061.27237816	Eh
Virial Ratio	2.00638406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42864	-0.08037	0.34827
y	2.24916	0.51673	2.76589
z	-1.09183	-0.14321	-1.23504
μ [Debye]			7.75010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04760021	Eh
Dispersion correction	-0.01868604	Eh
Final Single Point Energy	-1067.934075	Eh
CPCM Dielectric	-0.09975854	Eh
Nuclear Repulsion	1284.64334567	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF256_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496927
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

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