/9H2O/9Agua-solo/water CONF6

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF6_orca
O	2.703092	0.506493	0.413148
H	2.118248	1.099224	-0.136498
H	3.567666	0.915985	0.431540
H	-3.293484	1.625710	-0.590402
H	-2.497425	-0.569883	-0.422402
H	2.225878	-1.058709	-0.368386
O	0.977036	1.922991	-0.973947
H	0.594156	1.229361	-1.541099
O	-0.761488	2.037899	1.173999
H	-0.825080	2.716942	1.846176
H	0.307687	2.101434	-0.291286
H	-0.279182	1.271594	1.602904
O	-2.005202	-1.331681	-0.785268
H	-1.382035	-0.956465	-1.431173
O	-3.045128	1.020060	0.109228
H	-2.249275	1.397479	0.534621
O	1.711757	-1.752594	-0.815857
H	1.087356	-2.082862	-0.146350
O	0.087633	-0.323942	-2.300376
H	0.229857	-0.517657	-3.226983
H	0.726279	-0.902580	-1.793870
O	-0.312949	-2.205031	0.999467
H	-1.006735	-1.896804	0.347414
H	-0.670116	-2.986236	1.421123
O	0.621719	0.075500	2.190411
H	1.467314	0.180230	1.723153
H	0.252384	-0.768236	1.870009

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	H2	0.997739
O1	H3	0.956823
H4	O15	0.958110
H5	O13	0.976878
H6	O17	0.972639
O7	H8	0.974362
O7	H11	0.972572
O9	H12	1.001899
O9	H10	0.957583
O13	H14	0.972788
O15	H16	0.978155
O17	H18	0.973239
O19	H20	0.957264
O19	H21	0.999619
O22	H23	1.000758
O22	H24	0.956893
O25	H26	0.971766
O25	H27	0.975170

Solvation input


CPCM Dielectric	-0.05700751Eh
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	-686.59844080	Eh
Nuclear Repulsion	625.32001641	Eh
Electronic Energy	-1311.91845721	Eh
One Electron Energy	-2193.14023592	Eh
Two Electron Energy	881.22177871	Eh
Potential Energy	-1368.98763493	Eh
Kinetic Energy	682.38919412	Eh
Virial Ratio	2.00616840

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35005	0.03406	0.38411
y	0.74841	0.06457	0.81298
z	-0.16074	0.04509	-0.11566
μ [Debye]			2.30429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5984408	Eh
Dispersion correction	-0.01108375	Eh
Final Single Point Energy	-686.52217211	Eh
CPCM Dielectric	-0.05700751	Eh
Nuclear Repulsion	625.32001641	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF6_orca
O	2.700508	0.505771	0.405476
H	2.123371	1.113607	-0.134184
H	3.571952	0.910634	0.437302
H	-3.297373	1.595456	-0.598334
H	-2.472082	-0.527311	-0.444158
H	2.225864	-1.058251	-0.394377
O	0.981249	1.952483	-0.995372
H	0.606957	1.230110	-1.538413
O	-0.768638	2.016815	1.176373
H	-0.829540	2.727901	1.822903
H	0.328887	2.102884	-0.283959
H	-0.266924	1.278645	1.630054
O	-2.033475	-1.333805	-0.793186
H	-1.380258	-1.000148	-1.439086
O	-3.076376	1.026854	0.146677
H	-2.266300	1.415641	0.539456
O	1.736000	-1.786086	-0.824913
H	1.091888	-2.083231	-0.153038
O	0.086996	-0.335108	-2.290750
H	0.222079	-0.508656	-3.227325
H	0.749610	-0.904422	-1.806698
O	-0.321763	-2.200648	0.994643
H	-1.030182	-1.892995	0.359557
H	-0.663823	-2.991638	1.421216
O	0.626925	0.062768	2.229394
H	1.453985	0.198241	1.728917
H	0.250435	-0.767288	1.871123

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	H2	0.996887
O1	H3	0.961427
H4	O15	0.962907
H5	O13	0.982155
H6	O17	0.977278
O7	H8	0.978167
O7	H11	0.976885
O9	H12	1.001218
O9	H10	0.962992
O13	H14	0.977347
O15	H16	0.980639
O17	H18	0.977032
O19	H20	0.962049
O19	H21	0.998740
O22	H23	0.999921
O22	H24	0.961579
O25	H26	0.976145
O25	H27	0.979334

Solvation input


CPCM Dielectric	-0.06026443Eh
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	-686.59994117	Eh
Nuclear Repulsion	622.11005704	Eh
Electronic Energy	-1308.70999821	Eh
One Electron Energy	-2186.60862718	Eh
Two Electron Energy	877.89862897	Eh
Potential Energy	-1368.85824548	Eh
Kinetic Energy	682.25830431	Eh
Virial Ratio	2.00636363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46254	0.03802	0.50056
y	0.84992	0.07010	0.92002
z	-0.25448	0.05063	-0.20385
μ [Debye]			2.71216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59994117	Eh
Dispersion correction	-0.01100207	Eh
Final Single Point Energy	-686.52428905	Eh
CPCM Dielectric	-0.06026443	Eh
Nuclear Repulsion	622.11005704	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF6_orca
O	2.690308	0.505560	0.403142
H	2.137960	1.115656	-0.153954
H	3.569154	0.899073	0.450867
H	-3.292468	1.555072	-0.604734
H	-2.456795	-0.487856	-0.449833
H	2.236102	-1.067070	-0.407224
O	0.985376	1.988072	-1.015736
H	0.624762	1.245252	-1.544030
O	-0.776685	1.996694	1.168238
H	-0.823706	2.733023	1.792036
H	0.340517	2.107817	-0.288283
H	-0.280356	1.269682	1.640172
O	-2.063062	-1.317680	-0.809811
H	-1.386512	-0.997964	-1.442150
O	-3.110223	1.025424	0.186478
H	-2.289054	1.421005	0.556048
O	1.769824	-1.817928	-0.830775
H	1.106318	-2.089040	-0.162779
O	0.095707	-0.339327	-2.280195
H	0.219084	-0.495930	-3.224045
H	0.739930	-0.941112	-1.817583
O	-0.331121	-2.179171	0.987683
H	-1.048049	-1.901276	0.351678
H	-0.643429	-2.984243	1.418157
O	0.633538	0.057558	2.273525
H	1.447902	0.210045	1.753721
H	0.254906	-0.763123	1.888717

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	H2	0.993812
O1	H3	0.964106
H4	O15	0.969410
H5	O13	0.986518
H6	O17	0.980101
O7	H8	0.980265
O7	H11	0.979474
O9	H12	0.998805
O9	H10	0.966186
O13	H14	0.979689
O15	H16	0.983557
O17	H18	0.979776
O19	H20	0.964676
O19	H21	0.995579
O22	H23	0.997855
O22	H24	0.964876
O25	H26	0.978078
O25	H27	0.982322

Solvation input


CPCM Dielectric	-0.06289956Eh
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	-686.59998697	Eh
Nuclear Repulsion	619.32155397	Eh
Electronic Energy	-1305.92154093	Eh
One Electron Energy	-2180.95124152	Eh
Two Electron Energy	875.02970059	Eh
Potential Energy	-1368.77441719	Eh
Kinetic Energy	682.17443023	Eh
Virial Ratio	2.00648743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55681	0.04228	0.59908
y	0.82454	0.08166	0.90620
z	-0.33987	0.06187	-0.27799
μ [Debye]			2.85019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59998697	Eh
Dispersion correction	-0.01092304	Eh
Final Single Point Energy	-686.52495336	Eh
CPCM Dielectric	-0.06289956	Eh
Nuclear Repulsion	619.32155397	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF6_orca
O	2.686749	0.496363	0.400030
H	2.141012	1.121582	-0.142786
H	3.567022	0.884838	0.457293
H	-3.301938	1.545097	-0.584536
H	-2.471300	-0.487452	-0.458782
H	2.247402	-1.086654	-0.407460
O	0.987838	1.998553	-1.027446
H	0.631164	1.253998	-1.553578
O	-0.780264	1.989416	1.155980
H	-0.822295	2.734515	1.768311
H	0.341659	2.113889	-0.302631
H	-0.288165	1.268293	1.637179
O	-2.071795	-1.309639	-0.819584
H	-1.396884	-0.981393	-1.445904
O	-3.116716	1.012122	0.195117
H	-2.300573	1.411883	0.570106
O	1.782573	-1.834905	-0.832854
H	1.115576	-2.100637	-0.168133
O	0.095957	-0.343780	-2.278291
H	0.214240	-0.492351	-3.223641
H	0.760397	-0.929255	-1.828563
O	-0.330535	-2.165863	0.985379
H	-1.052417	-1.882421	0.361025
H	-0.636795	-2.974326	1.411816
O	0.637399	0.058561	2.291895
H	1.450079	0.209289	1.772474
H	0.260506	-0.761513	1.906947

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	H2	0.991654
O1	H3	0.963884
H4	O15	0.962408
H5	O13	0.982738
H6	O17	0.978216
O7	H8	0.978976
O7	H11	0.977858
O9	H12	0.996861
O9	H10	0.965344
O13	H14	0.977511
O15	H16	0.983115
O17	H18	0.978444
O19	H20	0.964236
O19	H21	0.993236
O22	H23	0.995626
O22	H24	0.963979
O25	H26	0.976200
O25	H27	0.981201

Solvation input


CPCM Dielectric	-0.06292044Eh
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	-686.59996591	Eh
Nuclear Repulsion	618.59167571	Eh
Electronic Energy	-1305.19164162	Eh
One Electron Energy	-2179.48783544	Eh
Two Electron Energy	874.29619382	Eh
Potential Energy	-1368.81114899	Eh
Kinetic Energy	682.21118309	Eh
Virial Ratio	2.00643317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56291	0.04239	0.60530
y	0.87042	0.09052	0.96094
z	-0.30907	0.06367	-0.24540
μ [Debye]			2.95332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59996591	Eh
Dispersion correction	-0.01088422	Eh
Final Single Point Energy	-686.52536436	Eh
CPCM Dielectric	-0.06292044	Eh
Nuclear Repulsion	618.59167571	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF6_orca
O	2.686438	0.486348	0.406356
H	2.148856	1.109638	-0.141203
H	3.565875	0.871735	0.466343
H	-3.304292	1.528811	-0.573567
H	-2.486743	-0.486885	-0.455865
H	2.261331	-1.104709	-0.410261
O	0.993145	2.008010	-1.035122
H	0.639761	1.269717	-1.566620
O	-0.785447	1.984621	1.141187
H	-0.825900	2.736424	1.741382
H	0.342184	2.120327	-0.317467
H	-0.292376	1.273976	1.632015
O	-2.081584	-1.298446	-0.828511
H	-1.408126	-0.961286	-1.449345
O	-3.132780	1.002085	0.212367
H	-2.314427	1.394023	0.589346
O	1.795453	-1.849039	-0.835963
H	1.128922	-2.112751	-0.174089
O	0.099366	-0.338479	-2.281463
H	0.213433	-0.488327	-3.225056
H	0.757995	-0.927540	-1.835620
O	-0.327751	-2.150259	0.983582
H	-1.046181	-1.871335	0.357863
H	-0.630075	-2.960429	1.404657
O	0.638786	0.061691	2.310850
H	1.452191	0.206980	1.796146
H	0.261813	-0.756696	1.927459

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	H2	0.988588
O1	H3	0.962045
H4	O15	0.961535
H5	O13	0.980638
H6	O17	0.975854
O7	H8	0.975934
O7	H11	0.975394
O9	H12	0.994509
O9	H10	0.962849
O13	H14	0.976042
O15	H16	0.982563
O17	H18	0.975646
O19	H20	0.962202
O19	H21	0.989728
O22	H23	0.992706
O22	H24	0.961810
O25	H26	0.973477
O25	H27	0.979211

Solvation input


CPCM Dielectric	-0.06302931Eh
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	-686.59963526	Eh
Nuclear Repulsion	617.62430544	Eh
Electronic Energy	-1304.22394069	Eh
One Electron Energy	-2177.51892939	Eh
Two Electron Energy	873.29498870	Eh
Potential Energy	-1368.85948283	Eh
Kinetic Energy	682.25984757	Eh
Virial Ratio	2.00636090

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.57682	0.04136	0.61817
y	0.85617	0.09818	0.95435
z	-0.31667	0.06520	-0.25147
μ [Debye]			2.96003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59963526	Eh
Dispersion correction	-0.01084108	Eh
Final Single Point Energy	-686.52559358	Eh
CPCM Dielectric	-0.06302931	Eh
Nuclear Repulsion	617.62430544	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF6_orca
O	2.689043	0.478340	0.410104
H	2.155108	1.105995	-0.133682
H	3.568568	0.861760	0.474608
H	-3.314936	1.516882	-0.564550
H	-2.496008	-0.487610	-0.449542
H	2.269393	-1.115110	-0.415946
O	0.998530	2.014898	-1.040772
H	0.650034	1.275174	-1.572981
O	-0.788916	1.980559	1.132340
H	-0.827295	2.741251	1.721271
H	0.345515	2.120891	-0.324064
H	-0.295712	1.278290	1.632156
O	-2.088783	-1.293748	-0.833893
H	-1.414170	-0.952199	-1.450713
O	-3.145380	0.996554	0.225913
H	-2.323529	1.385835	0.598202
O	1.805106	-1.861041	-0.839798
H	1.132448	-2.116847	-0.181370
O	0.102126	-0.335539	-2.286138
H	0.212107	-0.484259	-3.230148
H	0.759349	-0.926592	-1.844231
O	-0.325873	-2.140706	0.983278
H	-1.042215	-1.865727	0.355538
H	-0.625464	-2.953618	1.399956
O	0.639694	0.064744	2.325956
H	1.452069	0.209657	1.809630
H	0.259039	-0.749639	1.938299

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	H2	0.987290
O1	H3	0.961632
H4	O15	0.961417
H5	O13	0.981538
H6	O17	0.975513
O7	H8	0.975647
O7	H11	0.975363
O9	H12	0.993100
O9	H10	0.962790
O13	H14	0.975820
O15	H16	0.982638
O17	H18	0.975414
O19	H20	0.961961
O19	H21	0.988214
O22	H23	0.991371
O22	H24	0.961354
O25	H26	0.973419
O25	H27	0.978977

Solvation input


CPCM Dielectric	-0.06356663Eh
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	-686.59931538	Eh
Nuclear Repulsion	616.57197420	Eh
Electronic Energy	-1303.17128959	Eh
One Electron Energy	-2175.40034149	Eh
Two Electron Energy	872.22905190	Eh
Potential Energy	-1368.86803564	Eh
Kinetic Energy	682.26872026	Eh
Virial Ratio	2.00634735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.57700	0.03820	0.61520
y	0.86233	0.10294	0.96527
z	-0.32591	0.06685	-0.25906
μ [Debye]			2.98305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59931538	Eh
Dispersion correction	-0.01080513	Eh
Final Single Point Energy	-686.52566301	Eh
CPCM Dielectric	-0.06356663	Eh
Nuclear Repulsion	616.5719742	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF6_orca
O	2.693455	0.472185	0.416898
H	2.163231	1.097092	-0.132456
H	3.573315	0.854645	0.483307
H	-3.331343	1.508233	-0.554901
H	-2.505312	-0.491906	-0.446957
H	2.273703	-1.120430	-0.420539
O	1.004982	2.015932	-1.041040
H	0.658849	1.277350	-1.576456
O	-0.791114	1.979973	1.125827
H	-0.829761	2.745974	1.707429
H	0.349722	2.118955	-0.325703
H	-0.297713	1.283298	1.631402
O	-2.090303	-1.292569	-0.835483
H	-1.416822	-0.947389	-1.451090
O	-3.154092	0.991989	0.236369
H	-2.329095	1.381880	0.600978
O	1.808162	-1.866328	-0.842866
H	1.132638	-2.117807	-0.186151
O	0.104252	-0.330603	-2.292635
H	0.210854	-0.480253	-3.237102
H	0.758407	-0.925024	-1.852180
O	-0.322950	-2.135594	0.983605
H	-1.039031	-1.860102	0.356219
H	-0.622530	-2.950764	1.396348
O	0.638561	0.069502	2.333187
H	1.452440	0.213711	1.818894
H	0.257327	-0.743766	1.944540

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	H2	0.986629
O1	H3	0.961686
H4	O15	0.961267
H5	O13	0.981960
H6	O17	0.975424
O7	H8	0.975696
O7	H11	0.975544
O9	H12	0.992173
O9	H10	0.962555
O13	H14	0.975550
O15	H16	0.982637
O17	H18	0.975115
O19	H20	0.962173
O19	H21	0.987550
O22	H23	0.991101
O22	H24	0.961565
O25	H26	0.973495
O25	H27	0.978668

Solvation input


CPCM Dielectric	-0.06371318Eh
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	-686.59912049	Eh
Nuclear Repulsion	615.92214382	Eh
Electronic Energy	-1302.52126431	Eh
One Electron Energy	-2174.10786139	Eh
Two Electron Energy	871.58659707	Eh
Potential Energy	-1368.86774963	Eh
Kinetic Energy	682.26862913	Eh
Virial Ratio	2.00634719

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56349	0.03419	0.59768
y	0.86126	0.10398	0.96524
z	-0.34305	0.06696	-0.27610
μ [Debye]			2.96982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59912049	Eh
Dispersion correction	-0.01078096	Eh
Final Single Point Energy	-686.52569841	Eh
CPCM Dielectric	-0.06371318	Eh
Nuclear Repulsion	615.92214382	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF6_orca
O	2.697632	0.468907	0.419018
H	2.165902	1.096574	-0.126044
H	3.577524	0.851754	0.485965
H	-3.339415	1.506641	-0.551961
H	-2.504625	-0.492768	-0.444609
H	2.273378	-1.121184	-0.421980
O	1.009105	2.012277	-1.039033
H	0.661099	1.274511	-1.574785
O	-0.791923	1.981912	1.123026
H	-0.831451	2.747103	1.704901
H	0.353677	2.118223	-0.324288
H	-0.298972	1.284835	1.628014
O	-2.089633	-1.293863	-0.833621
H	-1.417176	-0.949805	-1.450894
O	-3.157946	0.991169	0.239894
H	-2.331855	1.381260	0.601011
O	1.805525	-1.865393	-0.844547
H	1.130240	-2.116752	-0.187614
O	0.103724	-0.328556	-2.296702
H	0.211179	-0.478024	-3.241303
H	0.757721	-0.922833	-1.855715
O	-0.321699	-2.135140	0.983696
H	-1.037869	-1.861874	0.354665
H	-0.621599	-2.950168	1.397194
O	0.637396	0.073416	2.331704
H	1.452672	0.216869	1.819013
H	0.257219	-0.740907	1.944443

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	H2	0.986811
O1	H3	0.961906
H4	O15	0.962121
H5	O13	0.982498
H6	O17	0.975344
O7	H8	0.975929
O7	H11	0.975536
O9	H12	0.991932
O9	H10	0.962111
O13	H14	0.975500
O15	H16	0.982346
O17	H18	0.975065
O19	H20	0.962371
O19	H21	0.987596
O22	H23	0.991592
O22	H24	0.961869
O25	H26	0.973707
O25	H27	0.978584

Solvation input


CPCM Dielectric	-0.06369464Eh
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	-686.59912051	Eh
Nuclear Repulsion	615.80766498	Eh
Electronic Energy	-1302.40678549	Eh
One Electron Energy	-2173.88341587	Eh
Two Electron Energy	871.47663038	Eh
Potential Energy	-1368.86179157	Eh
Kinetic Energy	682.26267105	Eh
Virial Ratio	2.00635598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56042	0.03032	0.59073
y	0.86066	0.10371	0.96437
z	-0.34198	0.06640	-0.27558
μ [Debye]			2.95867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59912051	Eh
Dispersion correction	-0.01077706	Eh
Final Single Point Energy	-686.52571615	Eh
CPCM Dielectric	-0.06369464	Eh
Nuclear Repulsion	615.80766498	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF6_orca
O	2.697632	0.468907	0.419018
H	2.165902	1.096574	-0.126044
H	3.577524	0.851754	0.485965
H	-3.339415	1.506641	-0.551961
H	-2.504625	-0.492768	-0.444609
H	2.273378	-1.121184	-0.421980
O	1.009105	2.012277	-1.039033
H	0.661099	1.274511	-1.574785
O	-0.791923	1.981912	1.123026
H	-0.831451	2.747103	1.704901
H	0.353677	2.118223	-0.324288
H	-0.298972	1.284835	1.628014
O	-2.089633	-1.293863	-0.833621
H	-1.417176	-0.949805	-1.450894
O	-3.157946	0.991169	0.239894
H	-2.331855	1.381260	0.601011
O	1.805525	-1.865393	-0.844547
H	1.130240	-2.116752	-0.187614
O	0.103724	-0.328556	-2.296702
H	0.211179	-0.478024	-3.241303
H	0.757721	-0.922833	-1.855715
O	-0.321699	-2.135140	0.983696
H	-1.037869	-1.861874	0.354665
H	-0.621599	-2.950168	1.397194
O	0.637396	0.073416	2.331704
H	1.452672	0.216869	1.819013
H	0.257219	-0.740907	1.944443

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	H2	0.986811
O1	H3	0.961906
H4	O15	0.962121
H5	O13	0.982498
H6	O17	0.975344
O7	H8	0.975929
O7	H11	0.975536
O9	H12	0.991932
O9	H10	0.962111
O13	H14	0.975500
O15	H16	0.982346
O17	H18	0.975065
O19	H20	0.962371
O19	H21	0.987596
O22	H23	0.991592
O22	H24	0.961869
O25	H26	0.973707
O25	H27	0.978584

Solvation input


CPCM Dielectric	-0.06369406Eh
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	-686.59913706	Eh
Nuclear Repulsion	615.80766498	Eh
Electronic Energy	-1302.40680203	Eh
One Electron Energy	-2173.88438465	Eh
Two Electron Energy	871.47758262	Eh
Potential Energy	-1368.86284920	Eh
Kinetic Energy	682.26371214	Eh
Virial Ratio	2.00635447

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56042	0.03028	0.59069
y	0.86066	0.10370	0.96436
z	-0.34198	0.06651	-0.27547
μ [Debye]			2.95854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59913706	Eh
Dispersion correction	-0.01077706	Eh
Final Single Point Energy	-686.5257327	Eh
CPCM Dielectric	-0.06369406	Eh
Nuclear Repulsion	615.80766498	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497252
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