/15H2O/15-agua/water CONF53

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF53_orca
O	-1.154096	3.107018	-1.952535
H	0.215383	3.453774	0.871613
H	2.185708	2.261019	1.464778
O	3.428633	-0.524600	0.079129
H	4.357527	-0.600862	-0.161119
O	2.194343	1.404024	-1.461931
H	2.161098	2.059164	-0.739961
H	3.048169	0.141369	-0.538440
H	1.326884	0.954665	-1.417042
O	-0.731653	3.672805	0.771463
H	-0.899751	3.571245	-0.187533
O	1.959179	3.001059	0.848269
H	2.585617	3.704884	1.039611
O	-2.679209	0.780417	-0.992676
H	-2.615564	1.049491	-0.057214
H	-3.121958	-0.100628	-0.973385
O	-1.897434	-3.517569	-0.602724
H	-1.244578	-3.267360	-1.281737
H	-1.418230	-3.370360	0.232738
O	-2.068505	1.529236	1.648842
H	-1.583132	2.355990	1.392022
H	-2.699032	1.790516	2.328017
O	-3.834760	-1.646197	-0.788276
H	-4.310411	-1.871885	-1.591180
H	-3.120475	-2.322806	-0.719157
O	2.027648	-2.953129	-0.014328
H	2.506689	-2.105045	0.049164
H	1.525590	-2.891759	-0.847089
O	-0.082367	-0.093207	-1.043740
H	-1.006374	0.238235	-1.124041
H	0.062863	-0.169356	-0.076489
O	-0.168290	-2.897837	1.568951
H	-0.050449	-3.473471	2.331579
H	0.671527	-2.963018	1.049295
O	0.064194	-0.192662	1.734246
H	-0.139083	-1.144894	1.829018
H	-0.763932	0.312981	1.852498
O	0.234802	-2.527417	-2.123229
H	0.101552	-1.609027	-1.787868
H	0.431218	-2.442369	-3.061545
O	2.505181	0.846344	2.363691
H	3.001607	0.362652	1.678723
H	-0.298722	2.703672	-2.128715
H	1.606706	0.464196	2.288861
H	-1.742619	2.352952	-1.795798

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	H43	0.961973
O1	H45	0.969299
H2	O10	0.977181
H3	O12	0.989474
O4	H8	0.984713
O4	H5	0.962486
O6	H7	0.975476
O6	H9	0.977969
O10	H11	0.978900
O12	H13	0.961460
O14	H15	0.975469
O14	H16	0.986225
O17	H19	0.974322
O17	H18	0.974620
O20	H21	0.992505
O20	H22	0.962866
O23	H25	0.986296
O23	H24	0.960122
O26	H27	0.976093
O26	H28	0.974330
O29	H30	0.984932
O29	H31	0.981053
O32	H33	0.962727
O32	H34	0.989739
O35	H37	0.977472
O35	H36	0.978289
O38	H40	0.962418
O38	H39	0.986744
O41	H42	0.974463
O41	H44	0.979231

Solvation input


CPCM Dielectric	-0.09377062Eh
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	-1144.34399706	Eh
Nuclear Repulsion	1463.59951657	Eh
Electronic Energy	-2607.94351363	Eh
One Electron Energy	-4496.69478638	Eh
Two Electron Energy	1888.75127274	Eh
Potential Energy	-2281.41150293	Eh
Kinetic Energy	1137.06750587	Eh
Virial Ratio	2.00639935

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.98094	0.06959	1.05053
y	-0.44332	-0.07587	-0.51919
z	-0.12544	0.07289	-0.05255
μ [Debye]			2.98153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34399706	Eh
Dispersion correction	-0.02086889	Eh
Final Single Point Energy	-1144.21719232	Eh
CPCM Dielectric	-0.09377062	Eh
Nuclear Repulsion	1463.59951657	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF53_orca
O	-1.154979	3.104297	-1.951061
H	0.216386	3.461808	0.871240
H	2.185830	2.264774	1.467485
O	3.427262	-0.523265	0.081002
H	4.354937	-0.601467	-0.162711
O	2.194919	1.403354	-1.457780
H	2.155288	2.058854	-0.736726
H	3.045641	0.140993	-0.537379
H	1.326760	0.954697	-1.417108
O	-0.732804	3.672676	0.771185
H	-0.899902	3.563210	-0.185615
O	1.956953	3.003552	0.850194
H	2.587646	3.706213	1.034965
O	-2.674761	0.777900	-0.989546
H	-2.612416	1.047475	-0.053975
H	-3.123224	-0.101052	-0.971378
O	-1.897758	-3.517083	-0.603841
H	-1.246235	-3.264108	-1.282204
H	-1.415782	-3.372718	0.230285
O	-2.065877	1.530035	1.647936
H	-1.581056	2.357196	1.392604
H	-2.695144	1.789041	2.328273
O	-3.837401	-1.645587	-0.789429
H	-4.303224	-1.866079	-1.601375
H	-3.123936	-2.323091	-0.715622
O	2.023818	-2.953078	-0.013670
H	2.506383	-2.106286	0.044881
H	1.524877	-2.891524	-0.848468
O	-0.081511	-0.096196	-1.044854
H	-1.006074	0.232937	-1.123613
H	0.060569	-0.176088	-0.077207
O	-0.170533	-2.898941	1.568684
H	-0.051553	-3.474163	2.331022
H	0.672816	-2.955338	1.054176
O	0.066531	-0.192057	1.732146
H	-0.137710	-1.144599	1.831480
H	-0.760787	0.315155	1.853229
O	0.233736	-2.528473	-2.124674
H	0.100559	-1.608583	-1.792193
H	0.427849	-2.446083	-3.063383
O	2.504353	0.849461	2.363511
H	3.000819	0.367294	1.677450
H	-0.295291	2.703739	-2.117267
H	1.606430	0.466193	2.286796
H	-1.740909	2.347282	-1.802693

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	H43	0.962878
O1	H45	0.968710
H2	O10	0.977465
H3	O12	0.989558
O4	H8	0.984514
O4	H5	0.962337
O6	H7	0.975279
O6	H9	0.978084
O10	H11	0.977431
O12	H13	0.962105
O14	H15	0.975628
O14	H16	0.986917
O17	H19	0.974119
O17	H18	0.973989
O20	H21	0.992190
O20	H22	0.962247
O23	H25	0.986657
O23	H24	0.961699
O26	H27	0.976398
O26	H28	0.974484
O29	H30	0.984555
O29	H31	0.981280
O32	H33	0.962391
O32	H34	0.989513
O35	H37	0.977947
O35	H36	0.979244
O38	H40	0.962103
O38	H39	0.987156
O41	H42	0.974496
O41	H44	0.979309

Solvation input


CPCM Dielectric	-0.09379654Eh
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	-1144.34421951	Eh
Nuclear Repulsion	1463.95601033	Eh
Electronic Energy	-2608.30022985	Eh
One Electron Energy	-4497.40955675	Eh
Two Electron Energy	1889.10932690	Eh
Potential Energy	-2281.41502238	Eh
Kinetic Energy	1137.07080286	Eh
Virial Ratio	2.00639663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.99521	0.06848	1.06369
y	-0.43908	-0.07265	-0.51173
z	-0.13704	0.07406	-0.06298
μ [Debye]			3.00456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34421951	Eh
Dispersion correction	-0.0208799	Eh
Final Single Point Energy	-1144.21728962	Eh
CPCM Dielectric	-0.09379654	Eh
Nuclear Repulsion	1463.95601033	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF53_orca
O	-1.151710	3.097284	-1.948837
H	0.216342	3.468500	0.871057
H	2.182813	2.274686	1.471526
O	3.423564	-0.519889	0.083312
H	4.349403	-0.602370	-0.165539
O	2.192209	1.402258	-1.451245
H	2.148459	2.055974	-0.728778
H	3.042256	0.146433	-0.533267
H	1.323848	0.953745	-1.411640
O	-0.734392	3.674333	0.771716
H	-0.902018	3.555349	-0.182579
O	1.952706	3.011781	0.852047
H	2.591915	3.710576	1.025410
O	-2.667899	0.771439	-0.983020
H	-2.603171	1.041772	-0.047367
H	-3.120711	-0.106092	-0.964952
O	-1.899238	-3.515087	-0.602384
H	-1.248948	-3.261585	-1.281151
H	-1.413631	-3.370553	0.229556
O	-2.059078	1.531014	1.647088
H	-1.576444	2.360004	1.393547
H	-2.686674	1.785139	2.330042
O	-3.842990	-1.645874	-0.793724
H	-4.291198	-1.852504	-1.621315
H	-3.128110	-2.322189	-0.720020
O	2.019813	-2.950965	-0.012540
H	2.499873	-2.102044	0.039698
H	1.521285	-2.890645	-0.848081
O	-0.081681	-0.105462	-1.047823
H	-1.006227	0.224979	-1.121680
H	0.061198	-0.182107	-0.079578
O	-0.171119	-2.897882	1.570685
H	-0.052453	-3.474907	2.331338
H	0.667238	-2.963133	1.049559
O	0.071997	-0.190904	1.727830
H	-0.134727	-1.142878	1.834801
H	-0.754024	0.319073	1.851090
O	0.230778	-2.532685	-2.128146
H	0.098809	-1.610842	-1.798449
H	0.418966	-2.453656	-3.068127
O	2.502815	0.858391	2.361631
H	2.999891	0.375820	1.676040
H	-0.287610	2.697225	-2.098090
H	1.605797	0.472411	2.282878
H	-1.736427	2.338414	-1.807715

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	H43	0.963843
O1	H45	0.968346
H2	O10	0.977820
H3	O12	0.989956
O4	H8	0.984658
O4	H5	0.962241
O6	H7	0.975304
O6	H9	0.978153
O10	H11	0.976184
O12	H13	0.962786
O14	H15	0.976072
O14	H16	0.987636
O17	H19	0.974078
O17	H18	0.973584
O20	H21	0.992191
O20	H22	0.961708
O23	H25	0.986857
O23	H24	0.963584
O26	H27	0.976654
O26	H28	0.974832
O29	H30	0.984597
O29	H31	0.981727
O32	H33	0.962098
O32	H34	0.989279
O35	H37	0.978560
O35	H36	0.980016
O38	H40	0.961886
O38	H39	0.987882
O41	H42	0.974677
O41	H44	0.979706

Solvation input


CPCM Dielectric	-0.09409080Eh
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	-1144.34449677	Eh
Nuclear Repulsion	1464.68612977	Eh
Electronic Energy	-2609.03062654	Eh
One Electron Energy	-4498.84064307	Eh
Two Electron Energy	1889.81001653	Eh
Potential Energy	-2281.41683806	Eh
Kinetic Energy	1137.07234128	Eh
Virial Ratio	2.00639551

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01063	0.06590	1.07653
y	-0.44191	-0.06552	-0.50742
z	-0.15396	0.07795	-0.07601
μ [Debye]			3.03122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34449677	Eh
Dispersion correction	-0.02091047	Eh
Final Single Point Energy	-1144.21732271	Eh
CPCM Dielectric	-0.0940908	Eh
Nuclear Repulsion	1464.68612977	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF53_orca
O	-1.147475	3.093570	-1.947610
H	0.215831	3.470293	0.871976
H	2.182489	2.278484	1.471290
O	3.421163	-0.519188	0.084055
H	4.346601	-0.602351	-0.166218
O	2.190467	1.402699	-1.447970
H	2.144620	2.056965	-0.725917
H	3.039128	0.147087	-0.532621
H	1.322831	0.952593	-1.409412
O	-0.735125	3.675414	0.772729
H	-0.902803	3.556995	-0.181965
O	1.951103	3.015906	0.852450
H	2.592640	3.713169	1.022158
O	-2.664954	0.768848	-0.980202
H	-2.599270	1.039631	-0.044603
H	-3.119599	-0.107664	-0.962069
O	-1.900767	-3.514055	-0.602150
H	-1.249661	-3.262086	-1.281042
H	-1.415375	-3.369268	0.229983
O	-2.055536	1.530309	1.647750
H	-1.573874	2.360293	1.394381
H	-2.683030	1.782812	2.331636
O	-3.844290	-1.645167	-0.798214
H	-4.286314	-1.849139	-1.629099
H	-3.130102	-2.321766	-0.721660
O	2.018142	-2.951364	-0.013697
H	2.497707	-2.102151	0.039757
H	1.520210	-2.890365	-0.849515
O	-0.081406	-0.109046	-1.048913
H	-1.006486	0.221534	-1.121303
H	0.062549	-0.185540	-0.080698
O	-0.172538	-2.898902	1.570279
H	-0.053251	-3.476350	2.330652
H	0.668744	-2.957237	1.052720
O	0.074048	-0.191353	1.726343
H	-0.133420	-1.142882	1.833621
H	-0.751741	0.319144	1.848869
O	0.229034	-2.534817	-2.129935
H	0.097443	-1.613025	-1.799485
H	0.414564	-2.455845	-3.070550
O	2.501826	0.862823	2.361041
H	2.999829	0.380289	1.675993
H	-0.284150	2.691806	-2.094201
H	1.605247	0.475485	2.281612
H	-1.733554	2.335786	-1.805433

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	H43	0.963449
O1	H45	0.968473
H2	O10	0.977876
H3	O12	0.990098
O4	H8	0.984968
O4	H5	0.962283
O6	H7	0.975462
O6	H9	0.978200
O10	H11	0.976514
O12	H13	0.962573
O14	H15	0.976209
O14	H16	0.987575
O17	H19	0.974173
O17	H18	0.973818
O20	H21	0.992506
O20	H22	0.961877
O23	H25	0.986768
O23	H24	0.962995
O26	H27	0.976731
O26	H28	0.974807
O29	H30	0.985036
O29	H31	0.981842
O32	H33	0.962207
O32	H34	0.989457
O35	H37	0.978543
O35	H36	0.979775
O38	H40	0.961985
O38	H39	0.988035
O41	H42	0.974750
O41	H44	0.979895

Solvation input


CPCM Dielectric	-0.09409704Eh
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	-1144.34450625	Eh
Nuclear Repulsion	1464.99171989	Eh
Electronic Energy	-2609.33622614	Eh
One Electron Energy	-4499.43446450	Eh
Two Electron Energy	1890.09823836	Eh
Potential Energy	-2281.41303073	Eh
Kinetic Energy	1137.06852448	Eh
Virial Ratio	2.00639889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01583	0.06498	1.08081
y	-0.43670	-0.06321	-0.49991
z	-0.15236	0.07892	-0.07344
μ [Debye]			3.03259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34450625	Eh
Dispersion correction	-0.02092349	Eh
Final Single Point Energy	-1144.21723229	Eh
CPCM Dielectric	-0.09409704	Eh
Nuclear Repulsion	1464.99171989	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF53_orca
O	-1.141159	3.088240	-1.944464
H	0.215539	3.473377	0.874128
H	2.181096	2.283183	1.469947
O	3.417053	-0.518150	0.084784
H	4.342554	-0.602127	-0.165225
O	2.186923	1.403775	-1.444478
H	2.141943	2.059610	-0.723495
H	3.035190	0.148207	-0.532602
H	1.319699	0.952764	-1.405920
O	-0.735774	3.676968	0.774779
H	-0.903103	3.561053	-0.181161
O	1.950486	3.020802	0.850891
H	2.590236	3.718353	1.021897
O	-2.661076	0.766734	-0.976617
H	-2.595248	1.036361	-0.040626
H	-3.116677	-0.109058	-0.960446
O	-1.902861	-3.513671	-0.601713
H	-1.250970	-3.262957	-1.281035
H	-1.419100	-3.367310	0.231306
O	-2.049379	1.527931	1.649920
H	-1.569115	2.359110	1.395676
H	-2.677780	1.779554	2.333815
O	-3.842690	-1.643277	-0.805795
H	-4.286286	-1.848301	-1.633170
H	-3.130181	-2.321163	-0.728316
O	2.015474	-2.950042	-0.014756
H	2.488380	-2.097419	0.043720
H	1.518714	-2.891387	-0.851294
O	-0.080877	-0.112946	-1.051050
H	-1.006990	0.217170	-1.122361
H	0.064236	-0.191937	-0.083249
O	-0.174195	-2.899079	1.570923
H	-0.055163	-3.476821	2.331396
H	0.666720	-2.958570	1.052446
O	0.079130	-0.192462	1.722481
H	-0.127979	-1.143235	1.830891
H	-0.746642	0.317835	1.845356
O	0.225847	-2.538200	-2.132061
H	0.094474	-1.616769	-1.800381
H	0.411216	-2.459092	-3.072854
O	2.501284	0.869602	2.360694
H	2.999854	0.387006	1.676117
H	-0.279099	2.687039	-2.094006
H	1.604977	0.481331	2.281224
H	-1.727190	2.330381	-1.800481

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	H43	0.962534
O1	H45	0.968769
H2	O10	0.977914
H3	O12	0.990199
O4	H8	0.985402
O4	H5	0.962345
O6	H7	0.975684
O6	H9	0.978251
O10	H11	0.977372
O12	H13	0.961821
O14	H15	0.976274
O14	H16	0.987343
O17	H19	0.974355
O17	H18	0.974319
O20	H21	0.993052
O20	H22	0.962244
O23	H25	0.986510
O23	H24	0.960917
O26	H27	0.976742
O26	H28	0.974683
O29	H30	0.985772
O29	H31	0.981802
O32	H33	0.962431
O32	H34	0.989695
O35	H37	0.978469
O35	H36	0.979089
O38	H40	0.962139
O38	H39	0.988082
O41	H42	0.974739
O41	H44	0.980018

Solvation input


CPCM Dielectric	-0.09390006Eh
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	-1144.34478805	Eh
Nuclear Repulsion	1465.54538088	Eh
Electronic Energy	-2609.89016892	Eh
One Electron Energy	-4500.54510179	Eh
Two Electron Energy	1890.65493287	Eh
Potential Energy	-2281.41902602	Eh
Kinetic Energy	1137.07423797	Eh
Virial Ratio	2.00639409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00461	0.06143	1.06604
y	-0.43804	-0.06205	-0.50009
z	-0.14631	0.08032	-0.06599
μ [Debye]			2.99768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34478805	Eh
Dispersion correction	-0.02094321	Eh
Final Single Point Energy	-1144.21736425	Eh
CPCM Dielectric	-0.09390006	Eh
Nuclear Repulsion	1465.54538088	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF53_orca
O	-1.135240	3.082168	-1.942828
H	0.214518	3.479008	0.876843
H	2.179901	2.290040	1.469783
O	3.412629	-0.515919	0.086301
H	4.337425	-0.602087	-0.165676
O	2.182437	1.404927	-1.440102
H	2.135614	2.061868	-0.720008
H	3.030792	0.151665	-0.530246
H	1.316093	0.951777	-1.403584
O	-0.737442	3.679353	0.776086
H	-0.903185	3.561499	-0.180301
O	1.948147	3.027196	0.850445
H	2.589828	3.723960	1.017152
O	-2.656276	0.763297	-0.972167
H	-2.589216	1.032444	-0.036042
H	-3.115360	-0.110913	-0.957274
O	-1.905967	-3.512484	-0.601433
H	-1.253689	-3.263714	-1.281383
H	-1.422139	-3.366894	0.231752
O	-2.041284	1.525671	1.651985
H	-1.564422	2.359010	1.396933
H	-2.669744	1.774670	2.336959
O	-3.844466	-1.642538	-0.813595
H	-4.278155	-1.843802	-1.647282
H	-3.132476	-2.320332	-0.730317
O	2.010978	-2.947564	-0.014266
H	2.482593	-2.094352	0.046029
H	1.515887	-2.890733	-0.851798
O	-0.081019	-0.118637	-1.053886
H	-1.007386	0.212606	-1.123110
H	0.066806	-0.196227	-0.086408
O	-0.176867	-2.899749	1.571955
H	-0.057473	-3.478017	2.332034
H	0.662716	-2.961163	1.051381
O	0.085656	-0.194446	1.717656
H	-0.122887	-1.144222	1.829857
H	-0.739011	0.317580	1.841708
O	0.221645	-2.542827	-2.134446
H	0.092334	-1.620999	-1.802699
H	0.404863	-2.464907	-3.075809
O	2.500598	0.878122	2.360227
H	3.001006	0.395620	1.676994
H	-0.271894	2.681512	-2.086549
H	1.605627	0.486582	2.280452
H	-1.721014	2.324416	-1.796466

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	H43	0.962573
O1	H45	0.968887
H2	O10	0.978017
H3	O12	0.990297
O4	H8	0.985697
O4	H5	0.962375
O6	H7	0.975858
O6	H9	0.978382
O10	H11	0.977771
O12	H13	0.961783
O14	H15	0.976354
O14	H16	0.987534
O17	H19	0.974414
O17	H18	0.974518
O20	H21	0.993430
O20	H22	0.962368
O23	H25	0.986544
O23	H24	0.961055
O26	H27	0.976743
O26	H28	0.974579
O29	H30	0.986240
O29	H31	0.981777
O32	H33	0.962481
O32	H34	0.989782
O35	H37	0.978588
O35	H36	0.978853
O38	H40	0.962187
O38	H39	0.988203
O41	H42	0.974692
O41	H44	0.980123

Solvation input


CPCM Dielectric	-0.09384964Eh
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	-1144.34497556	Eh
Nuclear Repulsion	1466.10769800	Eh
Electronic Energy	-2610.45267356	Eh
One Electron Energy	-4501.66410156	Eh
Two Electron Energy	1891.21142800	Eh
Potential Energy	-2281.41532603	Eh
Kinetic Energy	1137.07035047	Eh
Virial Ratio	2.00639769

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01622	0.05963	1.07586
y	-0.43886	-0.06095	-0.49981
z	-0.14228	0.08223	-0.06005
μ [Debye]			3.01916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34497556	Eh
Dispersion correction	-0.02096451	Eh
Final Single Point Energy	-1144.21737763	Eh
CPCM Dielectric	-0.09384964	Eh
Nuclear Repulsion	1466.107698	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF53_orca
O	-1.135240	3.082168	-1.942828
H	0.214518	3.479008	0.876843
H	2.179901	2.290040	1.469783
O	3.412629	-0.515919	0.086301
H	4.337425	-0.602087	-0.165676
O	2.182437	1.404927	-1.440102
H	2.135614	2.061868	-0.720008
H	3.030792	0.151665	-0.530246
H	1.316093	0.951777	-1.403584
O	-0.737442	3.679353	0.776086
H	-0.903185	3.561499	-0.180301
O	1.948147	3.027196	0.850445
H	2.589828	3.723960	1.017152
O	-2.656276	0.763297	-0.972167
H	-2.589216	1.032444	-0.036042
H	-3.115360	-0.110913	-0.957274
O	-1.905967	-3.512484	-0.601433
H	-1.253689	-3.263714	-1.281383
H	-1.422139	-3.366894	0.231752
O	-2.041284	1.525671	1.651985
H	-1.564422	2.359010	1.396933
H	-2.669744	1.774670	2.336959
O	-3.844466	-1.642538	-0.813595
H	-4.278155	-1.843802	-1.647282
H	-3.132476	-2.320332	-0.730317
O	2.010978	-2.947564	-0.014266
H	2.482593	-2.094352	0.046029
H	1.515887	-2.890733	-0.851798
O	-0.081019	-0.118637	-1.053886
H	-1.007386	0.212606	-1.123110
H	0.066806	-0.196227	-0.086408
O	-0.176867	-2.899749	1.571955
H	-0.057473	-3.478017	2.332034
H	0.662716	-2.961163	1.051381
O	0.085656	-0.194446	1.717656
H	-0.122887	-1.144222	1.829857
H	-0.739011	0.317580	1.841708
O	0.221645	-2.542827	-2.134446
H	0.092334	-1.620999	-1.802699
H	0.404863	-2.464907	-3.075809
O	2.500598	0.878122	2.360227
H	3.001006	0.395620	1.676994
H	-0.271894	2.681512	-2.086549
H	1.605627	0.486582	2.280452
H	-1.721014	2.324416	-1.796466

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	H43	0.962573
O1	H45	0.968887
H2	O10	0.978017
H3	O12	0.990297
O4	H8	0.985697
O4	H5	0.962375
O6	H7	0.975858
O6	H9	0.978382
O10	H11	0.977771
O12	H13	0.961783
O14	H15	0.976354
O14	H16	0.987534
O17	H19	0.974414
O17	H18	0.974518
O20	H21	0.993430
O20	H22	0.962368
O23	H25	0.986544
O23	H24	0.961055
O26	H27	0.976743
O26	H28	0.974579
O29	H30	0.986240
O29	H31	0.981777
O32	H33	0.962481
O32	H34	0.989782
O35	H37	0.978588
O35	H36	0.978853
O38	H40	0.962187
O38	H39	0.988203
O41	H42	0.974692
O41	H44	0.980123

Solvation input


CPCM Dielectric	-0.09384989Eh
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	-1144.34498705	Eh
Nuclear Repulsion	1466.10769800	Eh
Electronic Energy	-2610.45268505	Eh
One Electron Energy	-4501.66507611	Eh
Two Electron Energy	1891.21239105	Eh
Potential Energy	-2281.41626382	Eh
Kinetic Energy	1137.07127678	Eh
Virial Ratio	2.00639688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01622	0.05961	1.07583
y	-0.43886	-0.06100	-0.49985
z	-0.14228	0.08235	-0.05993
μ [Debye]			3.01914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34498705	Eh
Dispersion correction	-0.02096451	Eh
Final Single Point Energy	-1144.21738912	Eh
CPCM Dielectric	-0.09384989	Eh
Nuclear Repulsion	1466.107698	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF53_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496825
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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