/15H2O/14H2O/water CONF73

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF73_orca
O	2.029314	2.698191	-2.996182
H	-0.065288	-4.912122	0.666785
H	0.796049	-1.729365	-0.904951
O	-1.791727	0.787549	-2.286554
H	-1.979357	-0.091763	-1.857572
O	0.641762	0.404145	-3.507809
H	-0.243115	0.549277	-3.110302
H	-2.520036	0.943019	-2.896512
H	1.048314	-0.264272	-2.946247
O	0.691616	-4.327527	0.770072
H	0.674738	-3.764423	-0.029621
O	0.516443	-2.568111	-1.334392
H	1.024481	-2.623769	-2.150379
O	0.918324	2.085924	2.886262
H	1.313162	2.513691	2.117712
H	-0.014571	1.936045	2.617759
O	-0.180913	-2.498487	2.661169
H	0.130387	-3.155453	2.004491
H	0.521982	-1.829139	2.690964
O	1.780136	-0.432316	2.515283
H	2.737433	-0.478628	2.606136
H	1.524294	0.497247	2.736766
O	-1.343937	2.747973	-0.392734
H	-1.563773	2.070820	-1.064095
H	-0.362385	2.784912	-0.399649
O	0.950344	-0.221174	-0.040752
H	1.311734	-0.368368	0.866587
H	0.005573	-0.089153	0.103717
O	-1.615330	1.565676	1.953956
H	-2.307153	2.019415	2.446167
H	-1.574524	2.018712	1.067724
O	-2.242346	-1.119381	1.498314
H	-2.037341	-0.178511	1.663654
H	-1.499833	-1.619248	1.904416
O	1.403619	2.590792	-0.343241
H	1.355488	1.624904	-0.236067
H	1.672845	2.711346	-1.280791
O	-2.186168	-1.567854	-1.152058
H	-1.329263	-1.997111	-1.311748
H	1.539146	1.873265	-3.215081
H	-2.203931	-1.402634	-0.176766
H	2.956078	2.441785	-3.025532

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	0.962028
O1	H40	0.984218
H2	O10	0.961937
H3	O12	0.982901
O4	H8	0.962629
O4	H5	0.996203
O6	H9	0.963025
O6	H7	0.980858
O10	H11	0.978202
O12	H13	0.962827
O14	H15	0.964132
O14	H16	0.982268
O17	H18	0.979662
O17	H19	0.971069
O20	H21	0.962713
O20	H22	0.989241
O23	H24	0.978565
O23	H25	0.982271
O26	H27	0.987691
O26	H28	0.964828
O29	H31	0.996150
O29	H30	0.962689
O32	H33	0.977037
O32	H34	0.982910
O35	H36	0.973007
O35	H37	0.982861
O38	H41	0.989347
O38	H39	0.971622

Solvation input


CPCM Dielectric	-0.11740092Eh
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	-1068.04647803	Eh
Nuclear Repulsion	1290.02007003	Eh
Electronic Energy	-2358.06654806	Eh
One Electron Energy	-4043.46804537	Eh
Two Electron Energy	1685.40149731	Eh
Potential Energy	-2129.33245582	Eh
Kinetic Energy	1061.28597780	Eh
Virial Ratio	2.00637010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47233	0.29876	1.77109
y	-0.67448	-0.12232	-0.79680
z	-1.31105	-0.11702	-1.42807
μ [Debye]			6.12729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04647803	Eh
Dispersion correction	-0.01901422	Eh
Final Single Point Energy	-1067.93635189	Eh
CPCM Dielectric	-0.11740092	Eh
Nuclear Repulsion	1290.02007003	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF73_orca
O	2.027456	2.697296	-2.997859
H	-0.066109	-4.911561	0.665338
H	0.796182	-1.728904	-0.904107
O	-1.790495	0.786896	-2.287546
H	-1.978621	-0.091771	-1.857379
O	0.640204	0.403131	-3.511328
H	-0.244001	0.547830	-3.111925
H	-2.519702	0.942826	-2.896291
H	1.047539	-0.263582	-2.949434
O	0.691509	-4.328172	0.770085
H	0.676254	-3.763742	-0.028758
O	0.517700	-2.568198	-1.333388
H	1.023573	-2.622234	-2.150690
O	0.916564	2.084060	2.889107
H	1.316775	2.518199	2.127642
H	-0.014275	1.937072	2.612652
O	-0.181378	-2.498730	2.661137
H	0.129182	-3.155744	2.004174
H	0.522018	-1.829916	2.690989
O	1.779945	-0.432519	2.515300
H	2.736857	-0.478184	2.608922
H	1.522520	0.495852	2.739785
O	-1.343367	2.746970	-0.391816
H	-1.562569	2.068529	-1.062035
H	-0.361660	2.783132	-0.397506
O	0.950453	-0.220333	-0.041380
H	1.310517	-0.368178	0.866029
H	0.005794	-0.087051	0.101503
O	-1.615614	1.566774	1.955247
H	-2.308872	2.019962	2.445895
H	-1.572764	2.019789	1.069129
O	-2.240981	-1.117869	1.498124
H	-2.034199	-0.177526	1.661129
H	-1.498697	-1.617797	1.904831
O	1.403738	2.590209	-0.343274
H	1.356231	1.624850	-0.231958
H	1.668611	2.706896	-1.282388
O	-2.186166	-1.568626	-1.153200
H	-1.328427	-1.996372	-1.312173
H	1.539564	1.870883	-3.215741
H	-2.204013	-1.402021	-0.178410
H	2.954993	2.443755	-3.029535

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	0.962087
O1	H40	0.984109
H2	O10	0.961925
H3	O12	0.982980
O4	H8	0.962615
O4	H5	0.996238
O6	H9	0.962368
O6	H7	0.980958
O10	H11	0.978245
O12	H13	0.962710
O14	H15	0.963574
O14	H16	0.982087
O17	H18	0.979651
O17	H19	0.971066
O20	H21	0.962565
O20	H22	0.989209
O23	H24	0.978532
O23	H25	0.982389
O26	H27	0.987368
O26	H28	0.964656
O29	H31	0.996124
O29	H30	0.962664
O32	H33	0.976511
O32	H34	0.983018
O35	H36	0.972916
O35	H37	0.982705
O38	H41	0.989086
O38	H39	0.971574

Solvation input


CPCM Dielectric	-0.11761489Eh
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	-1068.04641647	Eh
Nuclear Repulsion	1289.99321674	Eh
Electronic Energy	-2358.03963320	Eh
One Electron Energy	-4043.39978903	Eh
Two Electron Energy	1685.36015583	Eh
Potential Energy	-2129.33826841	Eh
Kinetic Energy	1061.29185194	Eh
Virial Ratio	2.00636447

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47625	0.29772	1.77397
y	-0.66322	-0.12120	-0.78442
z	-1.30575	-0.11667	-1.42241
μ [Debye]			6.11382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04641647	Eh
Dispersion correction	-0.01901495	Eh
Final Single Point Energy	-1067.93633499	Eh
CPCM Dielectric	-0.11761489	Eh
Nuclear Repulsion	1289.99321674	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF73_orca
O	2.026584	2.697014	-2.999325
H	-0.064940	-4.912257	0.666006
H	0.796956	-1.728373	-0.902697
O	-1.788797	0.786684	-2.288574
H	-1.976980	-0.092689	-1.859975
O	0.638989	0.402925	-3.515642
H	-0.245338	0.546294	-3.115549
H	-2.517642	0.943090	-2.897619
H	1.046068	-0.263725	-2.954207
O	0.691728	-4.327356	0.769254
H	0.674400	-3.763534	-0.029971
O	0.518339	-2.567014	-1.333309
H	1.025263	-2.620960	-2.149853
O	0.916559	2.086358	2.894131
H	1.313966	2.518511	2.130897
H	-0.014164	1.934257	2.619777
O	-0.182263	-2.499574	2.661569
H	0.129279	-3.155752	2.004279
H	0.520443	-1.830046	2.692367
O	1.777737	-0.431565	2.518513
H	2.734514	-0.479574	2.611506
H	1.523290	0.498191	2.740666
O	-1.342327	2.744907	-0.389501
H	-1.562096	2.067761	-1.060766
H	-0.360497	2.781254	-0.396880
O	0.950043	-0.219943	-0.041085
H	1.309358	-0.366648	0.866511
H	0.005497	-0.085073	0.100193
O	-1.614054	1.569006	1.958172
H	-2.308616	2.022139	2.447021
H	-1.571333	2.019173	1.070621
O	-2.238231	-1.115825	1.496815
H	-2.031447	-0.176175	1.661491
H	-1.496457	-1.616252	1.904080
O	1.402518	2.588002	-0.343562
H	1.355330	1.622702	-0.232735
H	1.669478	2.704863	-1.281908
O	-2.185690	-1.568808	-1.155212
H	-1.328250	-1.997192	-1.313922
H	1.535114	1.873417	-3.219677
H	-2.203083	-1.401970	-0.180809
H	2.953025	2.439647	-3.032201

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	0.962087
O1	H40	0.984078
H2	O10	0.961933
H3	O12	0.983043
O4	H8	0.962608
O4	H5	0.996196
O6	H9	0.961948
O6	H7	0.981154
O10	H11	0.978241
O12	H13	0.962614
O14	H15	0.962920
O14	H16	0.982166
O17	H18	0.979621
O17	H19	0.971088
O20	H21	0.962484
O20	H22	0.989213
O23	H24	0.978479
O23	H25	0.982530
O26	H27	0.987097
O26	H28	0.964529
O29	H31	0.996104
O29	H30	0.962663
O32	H33	0.976125
O32	H34	0.983118
O35	H36	0.972786
O35	H37	0.982557
O38	H41	0.988736
O38	H39	0.971548

Solvation input


CPCM Dielectric	-0.11759898Eh
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	-1068.04645953	Eh
Nuclear Repulsion	1289.94695364	Eh
Electronic Energy	-2357.99341317	Eh
One Electron Energy	-4043.30219905	Eh
Two Electron Energy	1685.30878589	Eh
Potential Energy	-2129.34338435	Eh
Kinetic Energy	1061.29692482	Eh
Virial Ratio	2.00635970

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47234	0.29725	1.76958
y	-0.67300	-0.12164	-0.79464
z	-1.31333	-0.11806	-1.43139
μ [Debye]			6.12766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04645953	Eh
Dispersion correction	-0.01901376	Eh
Final Single Point Energy	-1067.93638871	Eh
CPCM Dielectric	-0.11759898	Eh
Nuclear Repulsion	1289.94695364	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF73_orca
O	2.021873	2.695213	-3.003586
H	-0.066080	-4.911200	0.663985
H	0.797590	-1.725866	-0.902765
O	-1.786418	0.786019	-2.290587
H	-1.974809	-0.093633	-1.862774
O	0.636225	0.400509	-3.523371
H	-0.247062	0.546526	-3.121366
H	-2.515302	0.942821	-2.899486
H	1.042442	-0.265911	-2.961012
O	0.691023	-4.327220	0.769104
H	0.676028	-3.762660	-0.029718
O	0.520194	-2.565658	-1.332027
H	1.026280	-2.619880	-2.149061
O	0.915471	2.085924	2.902583
H	1.315470	2.519736	2.141803
H	-0.015731	1.938087	2.626923
O	-0.183149	-2.500432	2.662693
H	0.127711	-3.156884	2.005364
H	0.520011	-1.831389	2.693269
O	1.775545	-0.431772	2.521038
H	2.732255	-0.478000	2.615376
H	1.518894	0.496727	2.745901
O	-1.340477	2.742515	-0.387483
H	-1.560421	2.065590	-1.058785
H	-0.358412	2.778623	-0.395547
O	0.949125	-0.218260	-0.040933
H	1.308577	-0.365210	0.866278
H	0.004546	-0.083354	0.099699
O	-1.612077	1.571458	1.960880
H	-2.306447	2.023718	2.450825
H	-1.570071	2.022414	1.073615
O	-2.234674	-1.113772	1.494975
H	-2.028428	-0.174381	1.661173
H	-1.493247	-1.614352	1.902874
O	1.402157	2.585548	-0.344608
H	1.355308	1.620179	-0.234169
H	1.667871	2.702815	-1.283123
O	-2.184467	-1.569534	-1.158281
H	-1.326925	-1.997928	-1.316475
H	1.534194	1.869627	-3.224305
H	-2.201696	-1.402433	-0.184261
H	2.949388	2.441577	-3.035741

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	0.962107
O1	H40	0.983941
H2	O10	0.961919
H3	O12	0.983090
O4	H8	0.962609
O4	H5	0.996144
O6	H9	0.961964
O6	H7	0.981389
O10	H11	0.978299
O12	H13	0.962605
O14	H15	0.962797
O14	H16	0.982335
O17	H19	0.971075
O17	H18	0.979615
O20	H21	0.962461
O20	H22	0.989214
O23	H24	0.978391
O23	H25	0.982762
O26	H27	0.986829
O26	H28	0.964472
O29	H31	0.996175
O29	H30	0.962671
O32	H33	0.976020
O32	H34	0.983197
O35	H36	0.972794
O35	H37	0.982429
O38	H41	0.988400
O38	H39	0.971558

Solvation input


CPCM Dielectric	-0.11762727Eh
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	-1068.04639635	Eh
Nuclear Repulsion	1289.83314137	Eh
Electronic Energy	-2357.87953771	Eh
One Electron Energy	-4043.08197206	Eh
Two Electron Energy	1685.20243434	Eh
Potential Energy	-2129.34355002	Eh
Kinetic Energy	1061.29715367	Eh
Virial Ratio	2.00635943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47430	0.29575	1.77005
y	-0.66232	-0.12140	-0.78372
z	-1.30871	-0.11771	-1.42642
μ [Debye]			6.11194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04639635	Eh
Dispersion correction	-0.01900836	Eh
Final Single Point Energy	-1067.93635414	Eh
CPCM Dielectric	-0.11762727	Eh
Nuclear Repulsion	1289.83314137	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF73_orca
O	2.011817	2.691003	-3.014181
H	-0.067762	-4.909233	0.659881
H	0.800208	-1.720793	-0.901002
O	-1.780652	0.784323	-2.296371
H	-1.970078	-0.095655	-1.869641
O	0.629208	0.395268	-3.543396
H	-0.252619	0.540950	-3.136926
H	-2.510754	0.943328	-2.903284
H	1.037583	-0.270768	-2.981369
O	0.689853	-4.326414	0.767541
H	0.677035	-3.759748	-0.029968
O	0.525226	-2.561534	-1.330291
H	1.030000	-2.614002	-2.148282
O	0.910965	2.084429	2.928299
H	1.320367	2.530145	2.178717
H	-0.018321	1.943218	2.641482
O	-0.185365	-2.502975	2.664969
H	0.126619	-3.157770	2.006532
H	0.517569	-1.833753	2.698350
O	1.768686	-0.431547	2.528923
H	2.725002	-0.478778	2.627108
H	1.512286	0.496031	2.757441
O	-1.335156	2.736571	-0.381897
H	-1.555974	2.060828	-1.053819
H	-0.352433	2.771970	-0.391650
O	0.948728	-0.214136	-0.039380
H	1.302672	-0.363604	0.868963
H	0.003508	-0.076781	0.095126
O	-1.607273	1.578336	1.970141
H	-2.304789	2.029826	2.456294
H	-1.564472	2.024723	1.080009
O	-2.226283	-1.108190	1.489963
H	-2.017844	-0.169940	1.660141
H	-1.488909	-1.612796	1.900642
O	1.402651	2.580673	-0.348058
H	1.358232	1.615360	-0.231917
H	1.660506	2.693714	-1.288887
O	-2.181071	-1.572301	-1.166452
H	-1.322028	-1.998808	-1.322188
H	1.523722	1.866707	-3.238134
H	-2.197597	-1.399691	-0.193919
H	2.939243	2.437729	-3.050625

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	0.962078
O1	H40	0.983797
H2	O10	0.961899
H3	O12	0.983234
O4	H8	0.962640
O4	H5	0.996164
O6	H9	0.962418
O6	H7	0.981866
O10	H11	0.978415
O12	H13	0.962631
O14	H15	0.963403
O14	H16	0.982740
O17	H19	0.971127
O17	H18	0.979607
O20	H21	0.962503
O20	H22	0.989122
O23	H24	0.978196
O23	H25	0.983409
O26	H27	0.986258
O26	H28	0.964572
O29	H31	0.996709
O29	H30	0.962661
O32	H33	0.976074
O32	H34	0.983364
O35	H36	0.973289
O35	H37	0.982052
O38	H41	0.987870
O38	H39	0.971657

Solvation input


CPCM Dielectric	-0.11790313Eh
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	-1068.04631194	Eh
Nuclear Repulsion	1289.32142636	Eh
Electronic Energy	-2357.36773830	Eh
One Electron Energy	-4042.07013023	Eh
Two Electron Energy	1684.70239193	Eh
Potential Energy	-2129.34181511	Eh
Kinetic Energy	1061.29550316	Eh
Virial Ratio	2.00636091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47187	0.29234	1.76421
y	-0.64475	-0.12062	-0.76537
z	-1.30726	-0.11567	-1.42293
μ [Debye]			6.08066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04631194	Eh
Dispersion correction	-0.01899052	Eh
Final Single Point Energy	-1067.93639562	Eh
CPCM Dielectric	-0.11790313	Eh
Nuclear Repulsion	1289.32142636	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF73_orca
O	2.003554	2.687215	-3.020687
H	-0.069243	-4.906926	0.656131
H	0.802363	-1.718548	-0.900924
O	-1.780153	0.784129	-2.299126
H	-1.969107	-0.097110	-1.874771
O	0.624597	0.390248	-3.553605
H	-0.254685	0.538606	-3.142594
H	-2.511354	0.945401	-2.904149
H	1.036077	-0.275181	-2.992746
O	0.688950	-4.325354	0.766652
H	0.678493	-3.757287	-0.029830
O	0.528203	-2.559003	-1.331208
H	1.032975	-2.609702	-2.149370
O	0.908924	2.083065	2.944410
H	1.322964	2.536441	2.201780
H	-0.018116	1.942126	2.649650
O	-0.186508	-2.504126	2.666087
H	0.125641	-3.157875	2.006689
H	0.516657	-1.835077	2.701169
O	1.764075	-0.431733	2.532225
H	2.720027	-0.480087	2.633994
H	1.507075	0.494328	2.766554
O	-1.331962	2.734517	-0.380518
H	-1.554684	2.059830	-1.052654
H	-0.349116	2.769890	-0.392534
O	0.949922	-0.212316	-0.037148
H	1.301316	-0.360847	0.872509
H	0.004414	-0.074521	0.095491
O	-1.603886	1.581098	1.974448
H	-2.304540	2.032095	2.456567
H	-1.559688	2.024501	1.082615
O	-2.223495	-1.105400	1.487083
H	-2.015447	-0.167217	1.659104
H	-1.488198	-1.611342	1.899404
O	1.404858	2.580440	-0.351552
H	1.361891	1.615500	-0.229158
H	1.658816	2.688404	-1.293979
O	-2.177650	-1.573447	-1.169229
H	-1.317674	-1.998622	-1.324354
H	1.518575	1.861489	-3.246220
H	-2.194506	-1.399766	-0.196806
H	2.931963	2.438097	-3.060524

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	0.962076
O1	H40	0.983816
H2	O10	0.961924
H3	O12	0.983195
O4	H8	0.962661
O4	H5	0.996174
O6	H9	0.962639
O6	H7	0.981874
O10	H11	0.978362
O12	H13	0.962681
O14	H15	0.963576
O14	H16	0.982930
O17	H19	0.971235
O17	H18	0.979607
O20	H21	0.962569
O20	H22	0.989216
O23	H24	0.978046
O23	H25	0.983556
O26	H27	0.986415
O26	H28	0.964658
O29	H31	0.996958
O29	H30	0.962680
O32	H33	0.976249
O32	H34	0.983182
O35	H36	0.973620
O35	H37	0.981998
O38	H41	0.987955
O38	H39	0.971801

Solvation input


CPCM Dielectric	-0.11801440Eh
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	-1068.04624234	Eh
Nuclear Repulsion	1288.96817209	Eh
Electronic Energy	-2357.01441443	Eh
One Electron Energy	-4041.37749587	Eh
Two Electron Energy	1684.36308144	Eh
Potential Energy	-2129.33556745	Eh
Kinetic Energy	1061.28932511	Eh
Virial Ratio	2.00636671

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47663	0.29221	1.76885
y	-0.63432	-0.12016	-0.75447
z	-1.30233	-0.11157	-1.41390
μ [Debye]			6.06694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04624234	Eh
Dispersion correction	-0.01897633	Eh
Final Single Point Energy	-1067.93641833	Eh
CPCM Dielectric	-0.1180144	Eh
Nuclear Repulsion	1288.96817209	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF73_orca
O	2.002450	2.686509	-3.020917
H	-0.069245	-4.905651	0.655657
H	0.803960	-1.718302	-0.902354
O	-1.782707	0.784866	-2.299327
H	-1.971010	-0.094529	-1.870908
O	0.625688	0.388886	-3.550556
H	-0.254845	0.534878	-3.142438
H	-2.515319	0.944893	-2.902939
H	1.037955	-0.277093	-2.991074
O	0.689084	-4.324255	0.766213
H	0.678565	-3.756793	-0.030501
O	0.528885	-2.558021	-1.333176
H	1.033633	-2.608171	-2.151433
O	0.908564	2.081192	2.946086
H	1.322971	2.534448	2.203959
H	-0.018163	1.941403	2.650525
O	-0.186667	-2.503794	2.665868
H	0.125239	-3.157578	2.006378
H	0.516462	-1.834620	2.700530
O	1.763538	-0.432494	2.532295
H	2.719443	-0.482226	2.633662
H	1.507736	0.493884	2.766637
O	-1.331800	2.736512	-0.383830
H	-1.554455	2.060668	-1.054793
H	-0.349218	2.772162	-0.394814
O	0.952274	-0.212732	-0.034355
H	1.303063	-0.361487	0.876091
H	0.006705	-0.075904	0.099069
O	-1.603543	1.578749	1.971472
H	-2.303762	2.029539	2.454342
H	-1.558245	2.025446	1.081596
O	-2.226661	-1.106476	1.487235
H	-2.018907	-0.167688	1.656821
H	-1.490646	-1.611373	1.898947
O	1.407876	2.583333	-0.352716
H	1.363762	1.618605	-0.230840
H	1.658536	2.691637	-1.296246
O	-2.176169	-1.572878	-1.167391
H	-1.315810	-1.997223	-1.322998
H	1.516363	1.860883	-3.245000
H	-2.193829	-1.399969	-0.194399
H	2.930567	2.436695	-3.061501

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	0.962006
O1	H40	0.983947
H2	O10	0.961929
H3	O12	0.983057
O4	H8	0.962640
O4	H5	0.996161
O6	H9	0.962555
O6	H7	0.981434
O10	H11	0.978201
O12	H13	0.962720
O14	H15	0.963289
O14	H16	0.982711
O17	H19	0.971280
O17	H18	0.979615
O20	H21	0.962550
O20	H22	0.989205
O23	H24	0.978024
O23	H25	0.983290
O26	H27	0.986961
O26	H28	0.964689
O29	H31	0.996729
O29	H30	0.962643
O32	H33	0.976342
O32	H34	0.982927
O35	H36	0.973396
O35	H37	0.982247
O38	H41	0.988394
O38	H39	0.971854

Solvation input


CPCM Dielectric	-0.11807450Eh
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	-1068.04621894	Eh
Nuclear Repulsion	1288.90680875	Eh
Electronic Energy	-2356.95302769	Eh
One Electron Energy	-4041.25861507	Eh
Two Electron Energy	1684.30558739	Eh
Potential Energy	-2129.33842839	Eh
Kinetic Energy	1061.29220946	Eh
Virial Ratio	2.00636395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47318	0.29399	1.76717
y	-0.63447	-0.12093	-0.75540
z	-1.30000	-0.10792	-1.40792
μ [Debye]			6.05554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04621894	Eh
Dispersion correction	-0.01897275	Eh
Final Single Point Energy	-1067.93642726	Eh
CPCM Dielectric	-0.1180745	Eh
Nuclear Repulsion	1288.90680875	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF73_orca
O	2.002450	2.686509	-3.020917
H	-0.069245	-4.905651	0.655657
H	0.803960	-1.718302	-0.902354
O	-1.782707	0.784866	-2.299327
H	-1.971010	-0.094529	-1.870908
O	0.625688	0.388886	-3.550556
H	-0.254845	0.534878	-3.142438
H	-2.515319	0.944893	-2.902939
H	1.037955	-0.277093	-2.991074
O	0.689084	-4.324255	0.766213
H	0.678565	-3.756793	-0.030501
O	0.528885	-2.558021	-1.333176
H	1.033633	-2.608171	-2.151433
O	0.908564	2.081192	2.946086
H	1.322971	2.534448	2.203959
H	-0.018163	1.941403	2.650525
O	-0.186667	-2.503794	2.665868
H	0.125239	-3.157578	2.006378
H	0.516462	-1.834620	2.700530
O	1.763538	-0.432494	2.532295
H	2.719443	-0.482226	2.633662
H	1.507736	0.493884	2.766637
O	-1.331800	2.736512	-0.383830
H	-1.554455	2.060668	-1.054793
H	-0.349218	2.772162	-0.394814
O	0.952274	-0.212732	-0.034355
H	1.303063	-0.361487	0.876091
H	0.006705	-0.075904	0.099069
O	-1.603543	1.578749	1.971472
H	-2.303762	2.029539	2.454342
H	-1.558245	2.025446	1.081596
O	-2.226661	-1.106476	1.487235
H	-2.018907	-0.167688	1.656821
H	-1.490646	-1.611373	1.898947
O	1.407876	2.583333	-0.352716
H	1.363762	1.618605	-0.230840
H	1.658536	2.691637	-1.296246
O	-2.176169	-1.572878	-1.167391
H	-1.315810	-1.997223	-1.322998
H	1.516363	1.860883	-3.245000
H	-2.193829	-1.399969	-0.194399
H	2.930567	2.436695	-3.061501

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	0.962006
O1	H40	0.983947
H2	O10	0.961929
H3	O12	0.983057
O4	H8	0.962640
O4	H5	0.996161
O6	H9	0.962555
O6	H7	0.981434
O10	H11	0.978201
O12	H13	0.962720
O14	H15	0.963289
O14	H16	0.982711
O17	H19	0.971280
O17	H18	0.979615
O20	H21	0.962550
O20	H22	0.989205
O23	H24	0.978024
O23	H25	0.983290
O26	H27	0.986961
O26	H28	0.964689
O29	H31	0.996729
O29	H30	0.962643
O32	H33	0.976342
O32	H34	0.982927
O35	H36	0.973396
O35	H37	0.982247
O38	H41	0.988394
O38	H39	0.971854

Solvation input


CPCM Dielectric	-0.11807435Eh
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	-1068.04621040	Eh
Nuclear Repulsion	1288.90680875	Eh
Electronic Energy	-2356.95301915	Eh
One Electron Energy	-4041.25817252	Eh
Two Electron Energy	1684.30515337	Eh
Potential Energy	-2129.33783363	Eh
Kinetic Energy	1061.29162323	Eh
Virial Ratio	2.00636450

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47318	0.29410	1.76728
y	-0.63447	-0.12095	-0.75543
z	-1.30000	-0.10779	-1.40779
μ [Debye]			6.05557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0462104	Eh
Dispersion correction	-0.01897275	Eh
Final Single Point Energy	-1067.93641872	Eh
CPCM Dielectric	-0.11807435	Eh
Nuclear Repulsion	1288.90680875	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF73_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496987
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