/15H2O/14H2O/water CONF24

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF24_orca
O	0.412900	3.918919	-0.938032
H	-0.396973	0.931118	2.789547
H	1.873503	-2.773299	-0.138979
O	-1.935036	1.204561	-0.027481
H	-1.108454	1.482096	0.422176
O	0.434643	2.072459	1.136854
H	1.064749	1.414689	0.802812
H	-2.251663	0.438771	0.492391
H	0.493264	2.819585	0.509805
O	-0.548468	0.101157	3.261064
H	0.286013	-0.403041	3.111989
O	2.119640	-2.276241	-0.941407
H	1.282144	-2.232900	-1.447830
O	2.357075	0.190940	0.040456
H	2.283378	-0.728139	-0.333469
H	3.300955	0.356639	0.137074
O	-2.209370	3.516475	-1.639235
H	-2.339839	2.772061	-1.028077
H	-2.088184	3.087629	-2.491877
O	1.788380	-1.185756	2.713474
H	1.515507	-2.036858	2.316084
H	2.054994	-0.650068	1.952433
O	-1.406982	-3.203788	0.305416
H	-1.139180	-2.842532	-0.561391
H	-1.785494	-2.440452	0.786670
O	1.586438	1.708478	-2.269158
H	1.263453	2.545700	-1.892971
H	1.898529	1.202998	-1.497649
O	-2.369805	-0.973147	1.616213
H	-3.196936	-1.057257	2.101146
H	-1.708909	-0.627497	2.269856
O	1.028615	-3.447940	1.356391
H	1.182740	-4.359105	1.623488
H	0.096979	-3.408485	1.016654
O	-0.853343	0.429539	-2.449070
H	-1.268507	0.684097	-1.598601
H	0.021245	0.874961	-2.445267
O	-0.378072	-2.141374	-2.075955
H	-0.570560	-1.180550	-2.244695
H	-0.533782	3.877528	-1.202852
H	-0.546211	-2.594562	-2.908224
H	0.640965	4.852154	-0.893833

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	H42	0.961714
O1	H40	0.983895
H2	O10	0.966496
H3	O12	0.975470
O4	H5	0.981048
O4	H8	0.978240
O6	H7	0.970195
O6	H9	0.977151
O10	H11	0.986305
O12	H13	0.979664
O14	H16	0.963172
O14	H15	0.994966
O17	H18	0.971951
O17	H19	0.962078
O20	H22	0.968105
O20	H21	0.978138
O23	H25	0.978549
O23	H24	0.976513
O26	H28	0.973723
O26	H27	0.973024
O29	H31	0.991719
O29	H30	0.962486
O32	H34	0.992433
O32	H33	0.961934
O35	H36	0.980030
O35	H37	0.981488
O38	H39	0.994338
O38	H41	0.962456

Solvation input


CPCM Dielectric	-0.08968235Eh
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	-1068.05345210	Eh
Nuclear Repulsion	1296.01859422	Eh
Electronic Energy	-2364.07204631	Eh
One Electron Energy	-4056.72716426	Eh
Two Electron Energy	1692.65511794	Eh
Potential Energy	-2129.30952470	Eh
Kinetic Energy	1061.25607261	Eh
Virial Ratio	2.00640503

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22515	-0.11922	0.10593
y	0.14709	0.16146	0.30855
z	-0.44336	0.07608	-0.36728
μ [Debye]			1.24864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0534521	Eh
Dispersion correction	-0.01894424	Eh
Final Single Point Energy	-1067.93587689	Eh
CPCM Dielectric	-0.08968235	Eh
Nuclear Repulsion	1296.01859422	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF24_orca
O	0.412009	3.916847	-0.939498
H	-0.405284	0.928074	2.796101
H	1.873796	-2.775946	-0.140180
O	-1.934867	1.204780	-0.026238
H	-1.108198	1.482632	0.421953
O	0.435321	2.073140	1.133474
H	1.069128	1.417865	0.800771
H	-2.250120	0.439389	0.494745
H	0.497406	2.821781	0.508250
O	-0.551317	0.095730	3.263436
H	0.284511	-0.403166	3.109208
O	2.119488	-2.273992	-0.940196
H	1.281906	-2.233531	-1.447024
O	2.357422	0.192370	0.037546
H	2.282825	-0.727945	-0.333107
H	3.301026	0.357044	0.136242
O	-2.211146	3.517983	-1.632299
H	-2.337007	2.767981	-1.026405
H	-2.092501	3.095900	-2.489817
O	1.785585	-1.184746	2.714044
H	1.517053	-2.037750	2.317044
H	2.055261	-0.652489	1.951843
O	-1.405946	-3.203283	0.305680
H	-1.138251	-2.842356	-0.561269
H	-1.785445	-2.440185	0.786154
O	1.585559	1.708224	-2.271268
H	1.266596	2.546044	-1.892888
H	1.904190	1.205403	-1.500552
O	-2.369539	-0.973576	1.615039
H	-3.198406	-1.058002	2.097025
H	-1.710743	-0.630470	2.271753
O	1.029062	-3.448057	1.357073
H	1.181662	-4.359155	1.625380
H	0.097288	-3.407318	1.017497
O	-0.854752	0.429740	-2.448771
H	-1.267665	0.684269	-1.597026
H	0.019960	0.874859	-2.442302
O	-0.377610	-2.140096	-2.074698
H	-0.570202	-1.178905	-2.244305
H	-0.531785	3.874078	-1.211758
H	-0.545228	-2.594334	-2.906264
H	0.639308	4.850753	-0.898470

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	H42	0.962044
O1	H40	0.983210
H2	O10	0.965673
H3	O12	0.975883
O4	H5	0.980540
O4	H8	0.978075
O6	H7	0.970458
O6	H9	0.977355
O10	H11	0.985541
O12	H13	0.979824
O14	H16	0.962937
O14	H15	0.994951
O17	H18	0.972343
O17	H19	0.963103
O20	H22	0.967974
O20	H21	0.978435
O23	H25	0.978363
O23	H24	0.976488
O26	H28	0.973837
O26	H27	0.973063
O29	H31	0.991467
O29	H30	0.962527
O32	H34	0.992559
O32	H33	0.961964
O35	H36	0.980179
O35	H37	0.981475
O38	H39	0.994860
O38	H41	0.962253

Solvation input


CPCM Dielectric	-0.08963808Eh
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	-1068.05348345	Eh
Nuclear Repulsion	1296.14215611	Eh
Electronic Energy	-2364.19563956	Eh
One Electron Energy	-4056.99947917	Eh
Two Electron Energy	1692.80383961	Eh
Potential Energy	-2129.31372096	Eh
Kinetic Energy	1061.26023750	Eh
Virial Ratio	2.00640111

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24350	-0.12003	0.12347
y	0.14515	0.15733	0.30248
z	-0.45285	0.07888	-0.37396
μ [Debye]			1.26220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05348345	Eh
Dispersion correction	-0.01894392	Eh
Final Single Point Energy	-1067.93592217	Eh
CPCM Dielectric	-0.08963808	Eh
Nuclear Repulsion	1296.14215611	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF24_orca
O	0.413385	3.913048	-0.950983
H	-0.416252	0.921379	2.807085
H	1.874155	-2.774199	-0.138595
O	-1.932258	1.208082	-0.023478
H	-1.104638	1.484665	0.423095
O	0.441030	2.077104	1.128679
H	1.073273	1.420946	0.793775
H	-2.246022	0.441437	0.496762
H	0.501470	2.823045	0.499484
O	-0.557812	0.085519	3.267521
H	0.280153	-0.407826	3.109587
O	2.120723	-2.271850	-0.938561
H	1.281782	-2.231173	-1.443728
O	2.359192	0.193759	0.033938
H	2.282737	-0.726504	-0.337292
H	3.302598	0.357493	0.133572
O	-2.213532	3.519725	-1.624086
H	-2.334345	2.766472	-1.020005
H	-2.100067	3.101488	-2.485036
O	1.782132	-1.184202	2.715533
H	1.512786	-2.037031	2.317741
H	2.051730	-0.654525	1.951666
O	-1.404057	-3.202684	0.305796
H	-1.135780	-2.841247	-0.560774
H	-1.784327	-2.440062	0.786189
O	1.588899	1.706397	-2.276629
H	1.268460	2.543960	-1.898535
H	1.907869	1.207173	-1.503527
O	-2.370935	-0.973999	1.610871
H	-3.201401	-1.059227	2.090022
H	-1.713429	-0.635792	2.271337
O	1.029527	-3.448393	1.358436
H	1.181314	-4.359131	1.628523
H	0.098067	-3.407698	1.017421
O	-0.854892	0.429416	-2.447214
H	-1.265913	0.686925	-1.595111
H	0.019279	0.876018	-2.438382
O	-0.375684	-2.137820	-2.071851
H	-0.570478	-1.176266	-2.241289
H	-0.535223	3.870845	-1.203906
H	-0.542810	-2.593089	-2.902727
H	0.639655	4.847439	-0.909437

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	H42	0.962295
O1	H40	0.982654
H2	O10	0.964729
H3	O12	0.976266
O4	H5	0.980245
O4	H8	0.978183
O6	H7	0.970791
O6	H9	0.977736
O10	H11	0.985149
O12	H13	0.980138
O14	H16	0.962679
O14	H15	0.995259
O17	H18	0.973088
O17	H19	0.963863
O20	H22	0.967850
O20	H21	0.978827
O23	H25	0.978251
O23	H24	0.976500
O26	H28	0.973988
O26	H27	0.973215
O29	H31	0.991420
O29	H30	0.962561
O32	H34	0.992756
O32	H33	0.961993
O35	H36	0.980474
O35	H37	0.981685
O38	H39	0.995610
O38	H41	0.962058

Solvation input


CPCM Dielectric	-0.08982790Eh
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	-1068.05346253	Eh
Nuclear Repulsion	1296.18303204	Eh
Electronic Energy	-2364.23649457	Eh
One Electron Energy	-4057.06314660	Eh
Two Electron Energy	1692.82665203	Eh
Potential Energy	-2129.31322796	Eh
Kinetic Energy	1061.25976543	Eh
Virial Ratio	2.00640154

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22741	-0.12474	0.10267
y	0.14759	0.15159	0.29917
z	-0.43951	0.08244	-0.35707
μ [Debye]			1.21248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05346253	Eh
Dispersion correction	-0.01894809	Eh
Final Single Point Energy	-1067.93594229	Eh
CPCM Dielectric	-0.0898279	Eh
Nuclear Repulsion	1296.18303204	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF24_orca
O	0.413679	3.911706	-0.953178
H	-0.420094	0.918227	2.811942
H	1.874627	-2.772393	-0.137642
O	-1.930173	1.209743	-0.022153
H	-1.102381	1.486295	0.424501
O	0.443740	2.077903	1.127249
H	1.075620	1.421715	0.791643
H	-2.244315	0.442852	0.497837
H	0.503065	2.822909	0.496773
O	-0.561586	0.080834	3.269620
H	0.276974	-0.411985	3.111322
O	2.120870	-2.270770	-0.938075
H	1.281276	-2.229654	-1.442337
O	2.360464	0.195040	0.031184
H	2.284313	-0.726668	-0.337150
H	3.303748	0.358831	0.132251
O	-2.215286	3.520327	-1.618463
H	-2.334837	2.766470	-1.014773
H	-2.105707	3.103316	-2.480170
O	1.779935	-1.184102	2.715697
H	1.511776	-2.037131	2.317397
H	2.049550	-0.654203	1.951945
O	-1.402904	-3.202731	0.305913
H	-1.134317	-2.841160	-0.560581
H	-1.784053	-2.440169	0.785936
O	1.589886	1.706421	-2.279467
H	1.269427	2.543398	-1.899753
H	1.908501	1.205781	-1.507076
O	-2.372415	-0.974441	1.608289
H	-3.203598	-1.059927	2.086128
H	-1.715579	-0.637301	2.270229
O	1.029945	-3.448398	1.358586
H	1.181288	-4.358979	1.629449
H	0.098191	-3.407306	1.018288
O	-0.854759	0.429468	-2.446119
H	-1.264585	0.687753	-1.593620
H	0.019701	0.875753	-2.438174
O	-0.375197	-2.136337	-2.070052
H	-0.569529	-1.174642	-2.239983
H	-0.533442	3.869241	-1.212368
H	-0.541761	-2.592083	-2.900834
H	0.640306	4.846029	-0.914352

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	H42	0.962199
O1	H40	0.982864
H2	O10	0.964736
H3	O12	0.976194
O4	H5	0.980418
O4	H8	0.978364
O6	H7	0.970817
O6	H9	0.977780
O10	H11	0.985450
O12	H13	0.980249
O14	H16	0.962718
O14	H15	0.995497
O17	H18	0.973157
O17	H19	0.963558
O20	H22	0.967885
O20	H21	0.978882
O23	H25	0.978365
O23	H24	0.976568
O26	H28	0.974035
O26	H27	0.973348
O29	H31	0.991595
O29	H30	0.962550
O32	H34	0.992802
O32	H33	0.961992
O35	H36	0.980522
O35	H37	0.981791
O38	H39	0.995740
O38	H41	0.962105

Solvation input


CPCM Dielectric	-0.08985726Eh
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	-1068.05340906	Eh
Nuclear Repulsion	1296.22674534	Eh
Electronic Energy	-2364.28015440	Eh
One Electron Energy	-4057.15443065	Eh
Two Electron Energy	1692.87427625	Eh
Potential Energy	-2129.31396321	Eh
Kinetic Energy	1061.26055415	Eh
Virial Ratio	2.00640074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22620	-0.12607	0.10014
y	0.14620	0.14985	0.29605
z	-0.44218	0.08401	-0.35816
μ [Debye]			1.20822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05340906	Eh
Dispersion correction	-0.01894916	Eh
Final Single Point Energy	-1067.93589809	Eh
CPCM Dielectric	-0.08985726	Eh
Nuclear Repulsion	1296.22674534	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF24_orca
O	0.415546	3.908600	-0.964427
H	-0.431549	0.912017	2.822496
H	1.875999	-2.770812	-0.136268
O	-1.925608	1.212880	-0.019019
H	-1.096478	1.488811	0.426686
O	0.448267	2.080380	1.121905
H	1.082200	1.423366	0.792010
H	-2.240962	0.445858	0.500523
H	0.511964	2.823462	0.489679
O	-0.569885	0.070573	3.274607
H	0.271093	-0.418870	3.113822
O	2.120462	-2.267045	-0.935564
H	1.281225	-2.228436	-1.440938
O	2.363419	0.198292	0.028629
H	2.285906	-0.724039	-0.338785
H	3.307157	0.360847	0.129179
O	-2.221599	3.521198	-1.605648
H	-2.337238	2.764202	-1.005317
H	-2.113698	3.109265	-2.468958
O	1.774534	-1.183416	2.714783
H	1.510698	-2.038053	2.317039
H	2.046278	-0.653375	1.951754
O	-1.400647	-3.202992	0.305975
H	-1.131360	-2.841373	-0.560504
H	-1.783839	-2.440300	0.784807
O	1.590324	1.703075	-2.284960
H	1.271218	2.542309	-1.908458
H	1.912468	1.205700	-1.511756
O	-2.376025	-0.975392	1.602743
H	-3.209350	-1.061377	2.076734
H	-1.721478	-0.640337	2.268628
O	1.030300	-3.447690	1.359546
H	1.181610	-4.357994	1.631303
H	0.098577	-3.406858	1.018901
O	-0.854838	0.429581	-2.443262
H	-1.262816	0.688708	-1.590149
H	0.020907	0.873401	-2.438929
O	-0.373331	-2.133224	-2.066129
H	-0.568402	-1.171645	-2.236246
H	-0.534049	3.867449	-1.218556
H	-0.539680	-2.589493	-2.896844
H	0.643060	4.842410	-0.925221

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	H42	0.961926
O1	H40	0.983873
H2	O10	0.965178
H3	O12	0.975919
O4	H5	0.980942
O4	H8	0.978619
O6	H7	0.970757
O6	H9	0.977721
O10	H11	0.986230
O12	H13	0.980414
O14	H16	0.962900
O14	H15	0.995839
O17	H18	0.973043
O17	H19	0.962619
O20	H22	0.967988
O20	H21	0.978884
O23	H25	0.978680
O23	H24	0.976765
O26	H28	0.974168
O26	H27	0.973600
O29	H31	0.992016
O29	H30	0.962544
O32	H34	0.992882
O32	H33	0.961977
O35	H36	0.980507
O35	H37	0.981796
O38	H39	0.995805
O38	H41	0.962258

Solvation input


CPCM Dielectric	-0.08968741Eh
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	-1068.05347661	Eh
Nuclear Repulsion	1296.38727552	Eh
Electronic Energy	-2364.44075212	Eh
One Electron Energy	-4057.50537736	Eh
Two Electron Energy	1693.06462524	Eh
Potential Energy	-2129.31186126	Eh
Kinetic Energy	1061.25838465	Eh
Virial Ratio	2.00640286

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.23940	-0.12654	0.11287
y	0.14583	0.14371	0.28954
z	-0.44259	0.09068	-0.35190
μ [Debye]			1.19331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05347661	Eh
Dispersion correction	-0.0189491	Eh
Final Single Point Energy	-1067.93597225	Eh
CPCM Dielectric	-0.08968741	Eh
Nuclear Repulsion	1296.38727552	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF24_orca
O	0.417285	3.905437	-0.975188
H	-0.443193	0.906145	2.835454
H	1.877630	-2.768485	-0.134788
O	-1.919161	1.216220	-0.014681
H	-1.088798	1.490614	0.430705
O	0.455317	2.082420	1.119462
H	1.086768	1.423885	0.787897
H	-2.236323	0.448580	0.502833
H	0.515284	2.823332	0.484511
O	-0.578230	0.059287	3.278363
H	0.265342	-0.424978	3.113412
O	2.121090	-2.264332	-0.934003
H	1.281128	-2.223134	-1.438198
O	2.367116	0.202162	0.023169
H	2.290211	-0.723386	-0.336962
H	3.310637	0.363446	0.128185
O	-2.225884	3.522946	-1.593020
H	-2.334013	2.763796	-0.993700
H	-2.130149	3.114399	-2.459540
O	1.769390	-1.182576	2.714000
H	1.507139	-2.037813	2.316265
H	2.041439	-0.651247	1.952135
O	-1.398619	-3.203357	0.305920
H	-1.128371	-2.841138	-0.560190
H	-1.784501	-2.441025	0.783494
O	1.591899	1.700612	-2.292229
H	1.272524	2.539557	-1.915231
H	1.915978	1.202496	-1.520368
O	-2.380173	-0.975941	1.596867
H	-3.215906	-1.062191	2.066654
H	-1.727522	-0.646149	2.267504
O	1.031036	-3.447193	1.360418
H	1.181504	-4.357054	1.634101
H	0.099215	-3.406035	1.019496
O	-0.853890	0.429925	-2.439812
H	-1.261124	0.690843	-1.586897
H	0.022235	0.873042	-2.439846
O	-0.371395	-2.131026	-2.062393
H	-0.568110	-1.169463	-2.232280
H	-0.534328	3.865411	-1.222697
H	-0.536878	-2.587300	-2.893269
H	0.646796	4.838962	-0.939805

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	H42	0.961975
O1	H40	0.984088
H2	O10	0.965180
H3	O12	0.975801
O4	H5	0.981409
O4	H8	0.978613
O6	H7	0.970739
O6	H9	0.977604
O10	H11	0.986577
O12	H13	0.980534
O14	H16	0.962950
O14	H15	0.996116
O17	H18	0.973234
O17	H19	0.962773
O20	H22	0.967863
O20	H21	0.978979
O23	H25	0.978842
O23	H24	0.976925
O26	H28	0.974123
O26	H27	0.973631
O29	H31	0.992205
O29	H30	0.962595
O32	H34	0.993082
O32	H33	0.961972
O35	H36	0.980501
O35	H37	0.981808
O38	H39	0.996073
O38	H41	0.962250

Solvation input


CPCM Dielectric	-0.08969522Eh
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	-1068.05345181	Eh
Nuclear Repulsion	1296.48067564	Eh
Electronic Energy	-2364.53412746	Eh
One Electron Energy	-4057.70444925	Eh
Two Electron Energy	1693.17032180	Eh
Potential Energy	-2129.31110435	Eh
Kinetic Energy	1061.25765254	Eh
Virial Ratio	2.00640353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22728	-0.12787	0.09941
y	0.14645	0.13655	0.28300
z	-0.43688	0.09719	-0.33969
μ [Debye]			1.15186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05345181	Eh
Dispersion correction	-0.0189498	Eh
Final Single Point Energy	-1067.93599048	Eh
CPCM Dielectric	-0.08969522	Eh
Nuclear Repulsion	1296.48067564	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF24_orca
O	0.417285	3.905437	-0.975188
H	-0.443193	0.906145	2.835454
H	1.877630	-2.768485	-0.134788
O	-1.919161	1.216220	-0.014681
H	-1.088798	1.490614	0.430705
O	0.455317	2.082420	1.119462
H	1.086768	1.423885	0.787897
H	-2.236323	0.448580	0.502833
H	0.515284	2.823332	0.484511
O	-0.578230	0.059287	3.278363
H	0.265342	-0.424978	3.113412
O	2.121090	-2.264332	-0.934003
H	1.281128	-2.223134	-1.438198
O	2.367116	0.202162	0.023169
H	2.290211	-0.723386	-0.336962
H	3.310637	0.363446	0.128185
O	-2.225884	3.522946	-1.593020
H	-2.334013	2.763796	-0.993700
H	-2.130149	3.114399	-2.459540
O	1.769390	-1.182576	2.714000
H	1.507139	-2.037813	2.316265
H	2.041439	-0.651247	1.952135
O	-1.398619	-3.203357	0.305920
H	-1.128371	-2.841138	-0.560190
H	-1.784501	-2.441025	0.783494
O	1.591899	1.700612	-2.292229
H	1.272524	2.539557	-1.915231
H	1.915978	1.202496	-1.520368
O	-2.380173	-0.975941	1.596867
H	-3.215906	-1.062191	2.066654
H	-1.727522	-0.646149	2.267504
O	1.031036	-3.447193	1.360418
H	1.181504	-4.357054	1.634101
H	0.099215	-3.406035	1.019496
O	-0.853890	0.429925	-2.439812
H	-1.261124	0.690843	-1.586897
H	0.022235	0.873042	-2.439846
O	-0.371395	-2.131026	-2.062393
H	-0.568110	-1.169463	-2.232280
H	-0.534328	3.865411	-1.222697
H	-0.536878	-2.587300	-2.893269
H	0.646796	4.838962	-0.939805

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	H42	0.961975
O1	H40	0.984088
H2	O10	0.965180
H3	O12	0.975801
O4	H5	0.981409
O4	H8	0.978613
O6	H7	0.970739
O6	H9	0.977604
O10	H11	0.986577
O12	H13	0.980534
O14	H16	0.962950
O14	H15	0.996116
O17	H18	0.973234
O17	H19	0.962773
O20	H22	0.967863
O20	H21	0.978979
O23	H25	0.978842
O23	H24	0.976925
O26	H28	0.974123
O26	H27	0.973631
O29	H31	0.992205
O29	H30	0.962595
O32	H34	0.993082
O32	H33	0.961972
O35	H36	0.980501
O35	H37	0.981808
O38	H39	0.996073
O38	H41	0.962250

Solvation input


CPCM Dielectric	-0.08969630Eh
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	-1068.05347083	Eh
Nuclear Repulsion	1296.48067564	Eh
Electronic Energy	-2364.53414647	Eh
One Electron Energy	-4057.70561042	Eh
Two Electron Energy	1693.17146395	Eh
Potential Energy	-2129.31240605	Eh
Kinetic Energy	1061.25893523	Eh
Virial Ratio	2.00640234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22728	-0.12791	0.09936
y	0.14645	0.13616	0.28261
z	-0.43688	0.09734	-0.33954
μ [Debye]			1.15093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05347083	Eh
Dispersion correction	-0.0189498	Eh
Final Single Point Energy	-1067.93600949	Eh
CPCM Dielectric	-0.0896963	Eh
Nuclear Repulsion	1296.48067564	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496923
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 )

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