/9H2O/9Agua-solo/water CONF196

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF196_orca
O	0.125024	-0.871971	-1.098476
H	-0.700048	-0.528625	-0.690107
H	0.823217	-0.477972	-0.533908
H	0.296606	0.285197	-2.483230
H	-0.915746	0.087125	1.813688
H	-0.602056	-3.833513	-0.346753
O	1.764272	0.449318	0.726011
H	2.588323	0.042796	1.010539
O	-1.927800	0.334224	0.272502
H	-1.819813	1.270206	-0.033298
H	1.103340	0.273996	1.443707
H	-2.860248	0.122818	0.165786
O	-0.207066	-0.078935	2.461610
H	-0.168965	-1.059343	2.527011
O	0.432831	1.029229	-3.104618
H	1.154922	0.741773	-3.673743
O	0.218194	-3.407910	-0.078704
H	0.181080	-2.519367	-0.495080
O	-1.482937	2.833662	-0.582621
H	-0.500489	2.824681	-0.664886
H	-1.794003	2.802151	-1.496617
O	1.219227	2.637396	-0.988796
H	1.047572	2.130938	-1.809944
H	1.480740	1.954838	-0.345540
O	-0.119414	-2.812834	2.547454
H	0.005574	-3.048705	1.599044
H	0.720268	-3.032559	2.963251

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980533
O1	H2	0.982545
H4	O15	0.978910
H5	O13	0.974477
H6	O17	0.962184
O7	H8	0.961913
O7	H11	0.991290
O9	H10	0.990574
O9	H12	0.962050
O13	H14	0.983325
O15	H16	0.963301
O17	H18	0.981965
O19	H20	0.985927
O19	H21	0.965994
O22	H24	0.973680
O22	H23	0.979923
O25	H26	0.985261
O25	H27	0.962410

Solvation input


CPCM Dielectric	-0.07448612Eh
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	-686.59128153	Eh
Nuclear Repulsion	597.41308609	Eh
Electronic Energy	-1284.00436762	Eh
One Electron Energy	-2136.84714133	Eh
Two Electron Energy	852.84277371	Eh
Potential Energy	-1368.85170901	Eh
Kinetic Energy	682.26042748	Eh
Virial Ratio	2.00634780

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00365	-0.10769	-0.11134
y	-1.82114	-0.12951	-1.95065
z	-1.13102	-0.11238	-1.24340
μ [Debye]			5.88660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59128153	Eh
Dispersion correction	-0.01039829	Eh
Final Single Point Energy	-686.52163336	Eh
CPCM Dielectric	-0.07448612	Eh
Nuclear Repulsion	597.41308609	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF196_orca
O	0.125648	-0.872344	-1.099508
H	-0.699700	-0.528684	-0.692485
H	0.822895	-0.478531	-0.533698
H	0.295488	0.282552	-2.489869
H	-0.916108	0.086308	1.814001
H	-0.605248	-3.834184	-0.344967
O	1.764097	0.449251	0.725993
H	2.587334	0.041019	1.010349
O	-1.928602	0.333321	0.271377
H	-1.820672	1.269538	-0.031574
H	1.103361	0.275234	1.443845
H	-2.861269	0.122320	0.165651
O	-0.207716	-0.078601	2.462338
H	-0.168012	-1.058791	2.527386
O	0.432624	1.023470	-3.114346
H	1.170677	0.743407	-3.664675
O	0.215843	-3.409491	-0.078527
H	0.179644	-2.520988	-0.495022
O	-1.481538	2.834332	-0.578216
H	-0.500674	2.826694	-0.670284
H	-1.799545	2.812328	-1.487157
O	1.213937	2.637331	-0.989772
H	1.046226	2.129372	-1.810072
H	1.480368	1.957133	-0.346679
O	-0.116539	-2.812374	2.547904
H	0.006873	-3.048883	1.599852
H	0.723227	-3.032112	2.962435

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980501
O1	H2	0.982328
H4	O15	0.978641
H5	O13	0.974349
H6	O17	0.962052
O7	H8	0.961889
O7	H11	0.991043
O9	H10	0.989914
O9	H12	0.962064
O13	H14	0.983148
O15	H16	0.962299
O17	H18	0.981945
O19	H20	0.985205
O19	H21	0.963217
O22	H24	0.973254
O22	H23	0.979307
O25	H26	0.984870
O25	H27	0.961940

Solvation input


CPCM Dielectric	-0.07443076Eh
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	-686.59119763	Eh
Nuclear Repulsion	597.24688503	Eh
Electronic Energy	-1283.83808266	Eh
One Electron Energy	-2136.50587880	Eh
Two Electron Energy	852.66779615	Eh
Potential Energy	-1368.86206474	Eh
Kinetic Energy	682.27086711	Eh
Virial Ratio	2.00633228

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00779	-0.10326	-0.09547
y	-1.80294	-0.12710	-1.93004
z	-1.11324	-0.11050	-1.22374
μ [Debye]			5.81383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59119763	Eh
Dispersion correction	-0.01038994	Eh
Final Single Point Energy	-686.52167385	Eh
CPCM Dielectric	-0.07443076	Eh
Nuclear Repulsion	597.24688503	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF196_orca
O	0.126080	-0.874278	-1.102080
H	-0.699592	-0.529650	-0.697757
H	0.821882	-0.478101	-0.536200
H	0.298644	0.272765	-2.507970
H	-0.917867	0.084725	1.815277
H	-0.615497	-3.835685	-0.339525
O	1.763543	0.449388	0.724865
H	2.584621	0.036183	1.008320
O	-1.931974	0.332505	0.268912
H	-1.824595	1.268492	-0.031633
H	1.103123	0.276676	1.442542
H	-2.864765	0.121115	0.165352
O	-0.209710	-0.077372	2.464200
H	-0.166664	-1.057167	2.529354
O	0.439704	1.005897	-3.139686
H	1.216951	0.741880	-3.644606
O	0.208691	-3.414053	-0.078256
H	0.175017	-2.525921	-0.495134
O	-1.480998	2.842105	-0.561522
H	-0.501602	2.823112	-0.667170
H	-1.811490	2.842178	-1.463667
O	1.200517	2.640279	-0.995425
H	1.037384	2.131349	-1.813996
H	1.473799	1.963193	-0.352688
O	-0.107175	-2.811289	2.550310
H	0.009877	-3.049695	1.602518
H	0.734746	-3.029962	2.959933

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980468
O1	H2	0.981825
H4	O15	0.977980
H5	O13	0.974096
H6	O17	0.961936
O7	H11	0.990477
O7	H8	0.961901
O9	H10	0.988903
O9	H12	0.962034
O13	H14	0.982902
O15	H16	0.963723
O17	H18	0.981682
O19	H20	0.985261
O19	H21	0.960776
O22	H24	0.972748
O22	H23	0.977589
O25	H26	0.984301
O25	H27	0.961478

Solvation input


CPCM Dielectric	-0.07465170Eh
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	-686.59093782	Eh
Nuclear Repulsion	596.52294469	Eh
Electronic Energy	-1283.11388251	Eh
One Electron Energy	-2135.03869870	Eh
Two Electron Energy	851.92481618	Eh
Potential Energy	-1368.87044895	Eh
Kinetic Energy	682.27951113	Eh
Virial Ratio	2.00631915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03048	-0.09192	-0.06144
y	-1.77366	-0.11999	-1.89365
z	-1.07348	-0.10672	-1.18021
μ [Debye]			5.67372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59093782	Eh
Dispersion correction	-0.01036324	Eh
Final Single Point Energy	-686.52175021	Eh
CPCM Dielectric	-0.0746517	Eh
Nuclear Repulsion	596.52294469	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF196_orca
O	0.126072	-0.875318	-1.103307
H	-0.699813	-0.530381	-0.699854
H	0.821543	-0.479339	-0.536949
H	0.304330	0.270230	-2.510647
H	-0.918823	0.084244	1.815252
H	-0.618063	-3.835902	-0.338445
O	1.762746	0.449179	0.723964
H	2.583664	0.035754	1.007585
O	-1.932819	0.331166	0.267546
H	-1.825051	1.268707	-0.028350
H	1.102418	0.276816	1.441729
H	-2.865886	0.121063	0.164095
O	-0.210637	-0.077269	2.464272
H	-0.166726	-1.057031	2.529684
O	0.448002	1.003252	-3.141730
H	1.221871	0.737006	-3.646834
O	0.206750	-3.414817	-0.078125
H	0.173335	-2.526870	-0.495200
O	-1.482160	2.843743	-0.556074
H	-0.502689	2.829039	-0.665637
H	-1.816880	2.848706	-1.457796
O	1.197590	2.640542	-0.995890
H	1.037625	2.132903	-1.815740
H	1.471506	1.963083	-0.353863
O	-0.104790	-2.811252	2.551196
H	0.011598	-3.049620	1.603256
H	0.737948	-3.028953	2.960130

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980429
O1	H2	0.981754
H4	O15	0.977869
H5	O13	0.974085
H6	O17	0.961975
O7	H11	0.990418
O7	H8	0.961908
O9	H10	0.989015
O9	H12	0.962008
O13	H14	0.982924
O15	H16	0.961712
O17	H18	0.981590
O19	H20	0.985689
O19	H21	0.961855
O22	H24	0.972718
O22	H23	0.977466
O25	H26	0.984355
O25	H27	0.961680

Solvation input


CPCM Dielectric	-0.07450033Eh
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	-686.59097680	Eh
Nuclear Repulsion	596.38905958	Eh
Electronic Energy	-1282.98003637	Eh
One Electron Energy	-2134.78585101	Eh
Two Electron Energy	851.80581463	Eh
Potential Energy	-1368.87303515	Eh
Kinetic Energy	682.28205835	Eh
Virial Ratio	2.00631545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02530	-0.09125	-0.06595
y	-1.76377	-0.11949	-1.88326
z	-1.07481	-0.10708	-1.18189
μ [Debye]			5.65393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5909768	Eh
Dispersion correction	-0.01035503	Eh
Final Single Point Energy	-686.52183333	Eh
CPCM Dielectric	-0.07450033	Eh
Nuclear Repulsion	596.38905958	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF196_orca
O	0.124286	-0.877678	-1.106019
H	-0.701347	-0.531536	-0.703398
H	0.820102	-0.482222	-0.539925
H	0.320730	0.262010	-2.517809
H	-0.920543	0.083870	1.815828
H	-0.625437	-3.836212	-0.336313
O	1.760453	0.449509	0.720072
H	2.581008	0.034826	1.003024
O	-1.935007	0.332120	0.266664
H	-1.829242	1.270384	-0.028448
H	1.100781	0.277179	1.438262
H	-2.867822	0.120644	0.163904
O	-0.211704	-0.076874	2.464273
H	-0.166134	-1.056573	2.530097
O	0.464491	0.991294	-3.152941
H	1.250068	0.731388	-3.641094
O	0.200703	-3.416484	-0.077732
H	0.168146	-2.528968	-0.495406
O	-1.486820	2.853285	-0.540493
H	-0.506964	2.836549	-0.654144
H	-1.826887	2.864382	-1.442036
O	1.188686	2.640053	-1.001141
H	1.029469	2.131688	-1.820627
H	1.466173	1.964181	-0.358816
O	-0.097368	-2.810609	2.553465
H	0.015628	-3.049742	1.605129
H	0.747238	-3.027747	2.959886

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980310
O1	H2	0.981625
H4	O15	0.977709
H5	O13	0.974049
H6	O17	0.962051
O7	H11	0.990284
O7	H8	0.961943
O9	H10	0.989251
O9	H12	0.961990
O13	H14	0.982965
O15	H16	0.960716
O17	H18	0.981426
O19	H20	0.986567
O19	H21	0.963612
O22	H24	0.972822
O22	H23	0.977416
O25	H26	0.984527
O25	H27	0.962126

Solvation input


CPCM Dielectric	-0.07465920Eh
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	-686.59083241	Eh
Nuclear Repulsion	595.94371836	Eh
Electronic Energy	-1282.53455077	Eh
One Electron Energy	-2133.89667769	Eh
Two Electron Energy	851.36212692	Eh
Potential Energy	-1368.86381543	Eh
Kinetic Energy	682.27298302	Eh
Virial Ratio	2.00632862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03290	-0.08788	-0.05499
y	-1.75223	-0.11883	-1.87105
z	-1.06058	-0.10714	-1.16772
μ [Debye]			5.60779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59083241	Eh
Dispersion correction	-0.01033664	Eh
Final Single Point Energy	-686.52180591	Eh
CPCM Dielectric	-0.0746592	Eh
Nuclear Repulsion	595.94371836	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF196_orca
O	0.124006	-0.878468	-1.107327
H	-0.701959	-0.531277	-0.706296
H	0.819302	-0.482429	-0.541020
H	0.320449	0.259876	-2.520165
H	-0.920849	0.082575	1.814809
H	-0.627588	-3.835763	-0.335004
O	1.759615	0.449497	0.718505
H	2.580298	0.035055	1.001415
O	-1.935052	0.332228	0.265167
H	-1.828823	1.272459	-0.023715
H	1.100182	0.277505	1.436997
H	-2.868402	0.122697	0.163071
O	-0.211990	-0.076915	2.463527
H	-0.164945	-1.056515	2.529932
O	0.471306	0.989299	-3.153638
H	1.260000	0.727937	-3.637497
O	0.199151	-3.416625	-0.077356
H	0.166930	-2.529295	-0.495574
O	-1.488430	2.855798	-0.536788
H	-0.508967	2.836557	-0.652902
H	-1.830269	2.866216	-1.437263
O	1.186316	2.639968	-1.002027
H	1.027839	2.131604	-1.821816
H	1.463425	1.963969	-0.359702
O	-0.095140	-2.810316	2.554102
H	0.016093	-3.050019	1.605682
H	0.750197	-3.026893	2.959143

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980299
O1	H2	0.981624
H4	O15	0.977806
H5	O13	0.974040
H6	O17	0.962058
O7	H11	0.990285
O7	H8	0.961936
O9	H10	0.989329
O9	H12	0.962013
O13	H14	0.982975
O15	H16	0.961493
O17	H18	0.981478
O19	H20	0.986509
O19	H21	0.963233
O22	H24	0.972803
O22	H23	0.977549
O25	H26	0.984546
O25	H27	0.962059

Solvation input


CPCM Dielectric	-0.07466239Eh
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	-686.59086433	Eh
Nuclear Repulsion	595.90620106	Eh
Electronic Energy	-1282.49706539	Eh
One Electron Energy	-2133.82263776	Eh
Two Electron Energy	851.32557237	Eh
Potential Energy	-1368.86456494	Eh
Kinetic Energy	682.27370061	Eh
Virial Ratio	2.00632761

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02776	-0.08756	-0.05980
y	-1.75184	-0.11961	-1.87145
z	-1.05563	-0.10777	-1.16340
μ [Debye]			5.60315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59086433	Eh
Dispersion correction	-0.01033508	Eh
Final Single Point Energy	-686.52183187	Eh
CPCM Dielectric	-0.07466239	Eh
Nuclear Repulsion	595.90620106	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF196_orca
O	0.122659	-0.879236	-1.107759
H	-0.703228	-0.530528	-0.707966
H	0.817808	-0.483049	-0.541297
H	0.327725	0.257085	-2.518221
H	-0.920386	0.082626	1.814057
H	-0.630347	-3.834745	-0.332820
O	1.758741	0.449611	0.716455
H	2.579633	0.035254	0.998813
O	-1.935065	0.333090	0.265944
H	-1.828708	1.271740	-0.026481
H	1.099610	0.277538	1.435238
H	-2.868426	0.123521	0.163749
O	-0.211233	-0.077429	2.462285
H	-0.164758	-1.057006	2.528802
O	0.477480	0.987053	-3.151227
H	1.267528	0.727565	-3.635863
O	0.197448	-3.416572	-0.077073
H	0.165323	-2.529272	-0.495671
O	-1.489371	2.855955	-0.532485
H	-0.511138	2.836909	-0.655133
H	-1.835411	2.872377	-1.430498
O	1.183197	2.639044	-1.003181
H	1.026189	2.129512	-1.822914
H	1.460763	1.963515	-0.360583
O	-0.093242	-2.810371	2.554089
H	0.017364	-3.050026	1.605697
H	0.752550	-3.025424	2.958297

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980345
O1	H2	0.981591
H4	O15	0.977740
H5	O13	0.974020
H6	O17	0.962039
O7	H11	0.990309
O7	H8	0.961916
O9	H10	0.988882
O9	H12	0.962042
O13	H14	0.982932
O15	H16	0.962487
O17	H18	0.981610
O19	H20	0.986076
O19	H21	0.962518
O22	H24	0.972787
O22	H23	0.977873
O25	H26	0.984437
O25	H27	0.961767

Solvation input


CPCM Dielectric	-0.07472730Eh
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	-686.59092312	Eh
Nuclear Repulsion	596.03853138	Eh
Electronic Energy	-1282.62945450	Eh
One Electron Energy	-2134.09116512	Eh
Two Electron Energy	851.46171063	Eh
Potential Energy	-1368.86830796	Eh
Kinetic Energy	682.27738484	Eh
Virial Ratio	2.00632226

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02569	-0.08759	-0.06191
y	-1.74354	-0.12049	-1.86404
z	-1.06283	-0.10924	-1.17207
μ [Debye]			5.59900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59092312	Eh
Dispersion correction	-0.01033785	Eh
Final Single Point Energy	-686.5218232	Eh
CPCM Dielectric	-0.0747273	Eh
Nuclear Repulsion	596.03853138	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF196_orca
O	0.121713	-0.879447	-1.109169
H	-0.704098	-0.531551	-0.708778
H	0.816800	-0.484008	-0.542051
H	0.333337	0.255907	-2.518014
H	-0.920800	0.080845	1.812363
H	-0.633172	-3.834322	-0.331810
O	1.757630	0.449937	0.714244
H	2.578451	0.034904	0.995844
O	-1.935648	0.333323	0.264332
H	-1.830075	1.274028	-0.022002
H	1.098833	0.277771	1.433305
H	-2.869256	0.124543	0.162952
O	-0.211483	-0.077163	2.460925
H	-0.162585	-1.056602	2.528143
O	0.485683	0.983620	-3.153200
H	1.279562	0.723612	-3.631235
O	0.194788	-3.416269	-0.076537
H	0.162818	-2.529159	-0.495591
O	-1.491709	2.858552	-0.527712
H	-0.513744	2.837510	-0.651664
H	-1.838695	2.876935	-1.424945
O	1.178220	2.638433	-1.005358
H	1.022980	2.127627	-1.824823
H	1.458970	1.964025	-0.362883
O	-0.090121	-2.809544	2.554757
H	0.017849	-3.049629	1.606153
H	0.756466	-3.025130	2.957007

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980378
O1	H2	0.981483
H4	O15	0.977874
H5	O13	0.974028
H6	O17	0.962003
O7	H11	0.990305
O7	H8	0.961924
O9	H10	0.988969
O9	H12	0.962024
O13	H14	0.982960
O15	H16	0.962479
O17	H18	0.981627
O19	H20	0.986013
O19	H21	0.962166
O22	H24	0.972842
O22	H23	0.978031
O25	H26	0.984453
O25	H27	0.961765

Solvation input


CPCM Dielectric	-0.07474100Eh
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	-686.59096194	Eh
Nuclear Repulsion	596.03773947	Eh
Electronic Energy	-1282.62870141	Eh
One Electron Energy	-2134.08696483	Eh
Two Electron Energy	851.45826342	Eh
Potential Energy	-1368.86943657	Eh
Kinetic Energy	682.27847463	Eh
Virial Ratio	2.00632071

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02954	-0.08709	-0.05755
y	-1.74428	-0.12170	-1.86598
z	-1.05093	-0.10929	-1.16023
μ [Debye]			5.58694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59096194	Eh
Dispersion correction	-0.01033716	Eh
Final Single Point Energy	-686.52183989	Eh
CPCM Dielectric	-0.074741	Eh
Nuclear Repulsion	596.03773947	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF196_orca
O	0.121713	-0.879447	-1.109169
H	-0.704098	-0.531551	-0.708778
H	0.816800	-0.484008	-0.542051
H	0.333337	0.255907	-2.518014
H	-0.920800	0.080845	1.812363
H	-0.633172	-3.834322	-0.331810
O	1.757630	0.449937	0.714244
H	2.578451	0.034904	0.995844
O	-1.935648	0.333323	0.264332
H	-1.830075	1.274028	-0.022002
H	1.098833	0.277771	1.433305
H	-2.869256	0.124543	0.162952
O	-0.211483	-0.077163	2.460925
H	-0.162585	-1.056602	2.528143
O	0.485683	0.983620	-3.153200
H	1.279562	0.723612	-3.631235
O	0.194788	-3.416269	-0.076537
H	0.162818	-2.529159	-0.495591
O	-1.491709	2.858552	-0.527712
H	-0.513744	2.837510	-0.651664
H	-1.838695	2.876935	-1.424945
O	1.178220	2.638433	-1.005358
H	1.022980	2.127627	-1.824823
H	1.458970	1.964025	-0.362883
O	-0.090121	-2.809544	2.554757
H	0.017849	-3.049629	1.606153
H	0.756466	-3.025130	2.957007

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980378
O1	H2	0.981483
H4	O15	0.977874
H5	O13	0.974028
H6	O17	0.962003
O7	H11	0.990305
O7	H8	0.961924
O9	H10	0.988969
O9	H12	0.962024
O13	H14	0.982960
O15	H16	0.962479
O17	H18	0.981627
O19	H20	0.986013
O19	H21	0.962166
O22	H24	0.972842
O22	H23	0.978031
O25	H26	0.984453
O25	H27	0.961765

Solvation input


CPCM Dielectric	-0.07474887Eh
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	-686.59095581	Eh
Nuclear Repulsion	596.03773947	Eh
Electronic Energy	-1282.62869529	Eh
One Electron Energy	-2134.08657883	Eh
Two Electron Energy	851.45788354	Eh
Potential Energy	-1368.86888536	Eh
Kinetic Energy	682.27792955	Eh
Virial Ratio	2.00632151

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02954	-0.08734	-0.05779
y	-1.74428	-0.12210	-1.86638
z	-1.05093	-0.10993	-1.16087
μ [Debye]			5.58867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59095581	Eh
Dispersion correction	-0.01033716	Eh
Final Single Point Energy	-686.52183376	Eh
CPCM Dielectric	-0.07474887	Eh
Nuclear Repulsion	596.03773947	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF196_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497192
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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 )
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