/9H2O/9Agua-solo/water CONF8

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF8_orca
O	0.926527	-1.263218	-1.751133
H	0.803271	-1.733603	-0.908375
H	0.081889	-0.809933	-1.923694
H	-2.171690	0.208989	-0.444070
H	3.285006	0.734662	-1.506884
H	-0.911376	-2.291664	1.182968
O	1.649504	0.188005	1.570247
H	2.092106	0.469700	0.751525
O	-1.258421	0.395903	-2.008070
H	-0.721181	1.186062	-1.720086
H	0.874328	0.772014	1.654266
H	-1.699780	0.649193	-2.818689
O	2.464588	0.728849	-1.014528
H	1.934512	-0.047183	-1.354059
O	-2.442134	0.243345	0.489661
H	-2.346179	-0.670108	0.822415
O	-1.850974	-2.237774	1.443067
H	-1.877976	-2.335505	2.395796
O	0.238400	2.353544	-1.091429
H	-0.030669	2.329886	-0.155814
H	1.120399	1.944257	-1.112936
O	0.811087	-2.179728	0.858131
H	1.462799	-2.818251	1.148357
H	1.122992	-1.288175	1.188825
O	-0.583666	1.779931	1.475396
H	-1.320594	1.189311	1.140380
H	-0.982120	2.369734	2.114992

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	0.973991
O1	H2	0.972983
H4	O15	0.972715
H5	O13	0.956835
H6	O17	0.976422
O7	H8	0.972396
O7	H11	0.974178
O9	H10	0.997954
O9	H12	0.957109
O13	H14	0.999243
O15	H16	0.976898
O17	H18	0.958109
O19	H21	0.972574
O19	H20	0.973824
O22	H23	0.957430
O22	H24	1.000755
O25	H26	1.002063
O25	H27	0.956931

Solvation input


CPCM Dielectric	-0.05706851Eh
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	-686.59822460	Eh
Nuclear Repulsion	624.80549320	Eh
Electronic Energy	-1311.40371780	Eh
One Electron Energy	-2192.17293061	Eh
Two Electron Energy	880.76921281	Eh
Potential Energy	-1368.98712690	Eh
Kinetic Energy	682.38890230	Eh
Virial Ratio	2.00616851

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67081	0.05748	0.72829
y	-0.13179	-0.06355	-0.19533
z	0.42636	0.04378	0.47014
μ [Debye]			2.25861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5982246	Eh
Dispersion correction	-0.01106364	Eh
Final Single Point Energy	-686.52210669	Eh
CPCM Dielectric	-0.05706851	Eh
Nuclear Repulsion	624.8054932	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF8_orca
O	0.934248	-1.287749	-1.789653
H	0.838343	-1.714988	-0.914949
H	0.098633	-0.799162	-1.930848
H	-2.174477	0.221476	-0.431703
H	3.290975	0.741329	-1.503136
H	-0.902651	-2.299348	1.227357
O	1.667604	0.198781	1.599606
H	2.091191	0.450657	0.756826
O	-1.261597	0.399714	-1.997391
H	-0.713804	1.190609	-1.733427
H	0.871808	0.765240	1.656084
H	-1.702198	0.639091	-2.818063
O	2.457888	0.727791	-1.023367
H	1.946120	-0.057812	-1.365285
O	-2.475407	0.236682	0.497463
H	-2.305972	-0.669708	0.838974
O	-1.861127	-2.272861	1.430631
H	-1.915694	-2.313748	2.390942
O	0.239793	2.389488	-1.101396
H	-0.037059	2.328983	-0.165618
H	1.107862	1.942434	-1.129536
O	0.801388	-2.165740	0.853040
H	1.437915	-2.827352	1.141157
H	1.139135	-1.288217	1.193150
O	-0.591472	1.772920	1.469874
H	-1.339802	1.186580	1.157063
H	-0.970988	2.373152	2.118463

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	0.978216
O1	H2	0.978181
H4	O15	0.976801
H5	O13	0.961455
H6	O17	0.980152
O7	H8	0.976292
O7	H11	0.978446
O9	H10	0.997632
O9	H12	0.961734
O13	H14	0.997991
O15	H16	0.983301
O17	H18	0.962729
O19	H21	0.976828
O19	H20	0.977747
O22	H23	0.962241
O22	H24	0.999897
O25	H26	1.000821
O25	H27	0.961758

Solvation input


CPCM Dielectric	-0.06089272Eh
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	-686.59996926	Eh
Nuclear Repulsion	621.72483943	Eh
Electronic Energy	-1308.32480868	Eh
One Electron Energy	-2185.86220355	Eh
Two Electron Energy	877.53739487	Eh
Potential Energy	-1368.85605133	Eh
Kinetic Energy	682.25608208	Eh
Virial Ratio	2.00636695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77967	0.06561	0.84528
y	-0.10724	-0.07130	-0.17853
z	0.50760	0.04349	0.55109
μ [Debye]			2.60466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59996926	Eh
Dispersion correction	-0.01099449	Eh
Final Single Point Energy	-686.52434907	Eh
CPCM Dielectric	-0.06089272	Eh
Nuclear Repulsion	621.72483943	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF8_orca
O	0.948851	-1.317943	-1.826364
H	0.865072	-1.710947	-0.931220
H	0.122854	-0.804827	-1.950739
H	-2.187168	0.226330	-0.417618
H	3.296969	0.753278	-1.488814
H	-0.897885	-2.306468	1.263864
O	1.693028	0.209687	1.627275
H	2.102735	0.445245	0.771424
O	-1.253534	0.394176	-1.978782
H	-0.736036	1.204662	-1.723393
H	0.884188	0.763756	1.663736
H	-1.696740	0.612370	-2.807052
O	2.452008	0.725304	-1.025698
H	1.952643	-0.049919	-1.399351
O	-2.505518	0.217470	0.508670
H	-2.285433	-0.685003	0.842783
O	-1.870524	-2.302885	1.420636
H	-1.947143	-2.277390	2.386245
O	0.248146	2.423687	-1.111781
H	-0.037516	2.337682	-0.178135
H	1.104263	1.948952	-1.138295
O	0.782180	-2.144771	0.838474
H	1.399015	-2.826180	1.132370
H	1.131930	-1.283219	1.201057
O	-0.592265	1.757186	1.460870
H	-1.359391	1.187737	1.168709
H	-0.944049	2.370268	2.117384

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	0.980320
O1	H2	0.981200
H4	O15	0.979507
H5	O13	0.963960
H6	O17	0.985199
O7	H8	0.977665
O7	H11	0.981093
O9	H10	0.994945
O9	H12	0.964402
O13	H14	0.994964
O15	H16	0.987181
O17	H18	0.968979
O19	H21	0.979292
O19	H20	0.980150
O22	H23	0.964976
O22	H24	0.998030
O25	H26	0.999056
O25	H27	0.964693

Solvation input


CPCM Dielectric	-0.06371151Eh
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	-686.60012972	Eh
Nuclear Repulsion	619.33308798	Eh
Electronic Energy	-1305.93321770	Eh
One Electron Energy	-2181.02030139	Eh
Two Electron Energy	875.08708370	Eh
Potential Energy	-1368.77562894	Eh
Kinetic Energy	682.17549922	Eh
Virial Ratio	2.00648606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80203	0.08006	0.88210
y	-0.01456	-0.08120	-0.09576
z	0.57129	0.04186	0.61316
μ [Debye]			2.74141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.60012972	Eh
Dispersion correction	-0.01092492	Eh
Final Single Point Energy	-686.52496175	Eh
CPCM Dielectric	-0.06371151	Eh
Nuclear Repulsion	619.33308798	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF8_orca
O	0.956593	-1.327628	-1.841937
H	0.873046	-1.718794	-0.948435
H	0.133037	-0.812598	-1.963405
H	-2.197672	0.218856	-0.408198
H	3.298292	0.768134	-1.480884
H	-0.907980	-2.304158	1.259697
O	1.705164	0.215109	1.636500
H	2.112150	0.449220	0.780239
O	-1.254536	0.385780	-1.965738
H	-0.724674	1.193478	-1.735031
H	0.897806	0.769669	1.671680
H	-1.698078	0.592758	-2.796617
O	2.447990	0.734112	-1.028269
H	1.970777	-0.056040	-1.393907
O	-2.516680	0.212209	0.516407
H	-2.303211	-0.687380	0.850138
O	-1.875909	-2.297147	1.425040
H	-1.944399	-2.278411	2.384874
O	0.247179	2.437517	-1.115491
H	-0.037093	2.349543	-0.182852
H	1.102880	1.964848	-1.141093
O	0.765492	-2.133299	0.828296
H	1.370304	-2.823500	1.126443
H	1.123095	-1.280258	1.198997
O	-0.587094	1.752668	1.456606
H	-1.352689	1.178001	1.178129
H	-0.933088	2.365543	2.115067

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	0.978905
O1	H2	0.978947
H4	O15	0.978113
H5	O13	0.963863
H6	O17	0.981975
O7	H8	0.976539
O7	H11	0.980103
O9	H10	0.993154
O9	H12	0.964328
O13	H14	0.992856
O15	H16	0.982958
O17	H18	0.962457
O19	H21	0.977904
O19	H20	0.978961
O22	H23	0.964918
O22	H24	0.996483
O25	H26	0.996959
O25	H27	0.963794

Solvation input


CPCM Dielectric	-0.06374600Eh
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	-686.60013356	Eh
Nuclear Repulsion	618.76437325	Eh
Electronic Energy	-1305.36450680	Eh
One Electron Energy	-2179.87850236	Eh
Two Electron Energy	874.51399556	Eh
Potential Energy	-1368.81191221	Eh
Kinetic Energy	682.21177866	Eh
Virial Ratio	2.00643254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.83744	0.08449	0.92193
y	-0.05804	-0.08448	-0.14252
z	0.57600	0.04457	0.62057
μ [Debye]			2.84792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.60013356	Eh
Dispersion correction	-0.01089174	Eh
Final Single Point Energy	-686.52532754	Eh
CPCM Dielectric	-0.063746	Eh
Nuclear Repulsion	618.76437325	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF8_orca
O	0.970725	-1.339424	-1.857914
H	0.882206	-1.729104	-0.967573
H	0.148636	-0.828962	-1.983193
H	-2.210166	0.207734	-0.397969
H	3.302933	0.784360	-1.471855
H	-0.924023	-2.295271	1.248992
O	1.718745	0.218949	1.646257
H	2.126370	0.455255	0.793470
O	-1.250597	0.368591	-1.956210
H	-0.731943	1.180150	-1.728329
H	0.914785	0.775110	1.682498
H	-1.697978	0.571317	-2.784026
O	2.452096	0.743332	-1.024556
H	1.981405	-0.041531	-1.400782
O	-2.529895	0.204005	0.524270
H	-2.326051	-0.694240	0.857779
O	-1.887266	-2.300835	1.430441
H	-1.943456	-2.262805	2.389287
O	0.248218	2.448913	-1.119865
H	-0.033767	2.364216	-0.188621
H	1.104282	1.980957	-1.144691
O	0.746693	-2.123225	0.817476
H	1.339294	-2.819734	1.119802
H	1.112464	-1.278492	1.191190
O	-0.579144	1.746555	1.454147
H	-1.344936	1.174383	1.181781
H	-0.918892	2.358017	2.114440

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	0.975754
O1	H2	0.975906
H4	O15	0.976097
H5	O13	0.962124
H6	O17	0.980200
O7	H8	0.974292
O7	H11	0.978254
O9	H10	0.989727
O9	H12	0.962563
O13	H14	0.989498
O15	H16	0.979604
O17	H18	0.961244
O19	H21	0.975933
O19	H20	0.976680
O22	H23	0.963173
O22	H24	0.993491
O25	H26	0.993983
O25	H27	0.961926

Solvation input


CPCM Dielectric	-0.06381402Eh
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	-686.59979431	Eh
Nuclear Repulsion	617.82567528	Eh
Electronic Energy	-1304.42546959	Eh
One Electron Energy	-2177.96740181	Eh
Two Electron Energy	873.54193222	Eh
Potential Energy	-1368.86175983	Eh
Kinetic Energy	682.26196552	Eh
Virial Ratio	2.00635801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.83404	0.09213	0.92617
y	-0.02694	-0.08535	-0.11229
z	0.56942	0.04598	0.61541
μ [Debye]			2.84082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59979431	Eh
Dispersion correction	-0.01084874	Eh
Final Single Point Energy	-686.52555134	Eh
CPCM Dielectric	-0.06381402	Eh
Nuclear Repulsion	617.82567528	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF8_orca
O	0.982195	-1.348833	-1.873972
H	0.893205	-1.733683	-0.981643
H	0.161252	-0.835961	-1.995215
H	-2.221422	0.205265	-0.389644
H	3.309137	0.799930	-1.465918
H	-0.934733	-2.288765	1.244712
O	1.730358	0.222123	1.652532
H	2.135433	0.458742	0.799086
O	-1.249644	0.356740	-1.949681
H	-0.733185	1.169619	-1.729179
H	0.923699	0.773970	1.687831
H	-1.700615	0.554054	-2.776337
O	2.455720	0.752077	-1.025048
H	1.997382	-0.038176	-1.400983
O	-2.544213	0.200471	0.530790
H	-2.340590	-0.699545	0.862419
O	-1.897056	-2.306746	1.436119
H	-1.948109	-2.249434	2.395578
O	0.247998	2.458557	-1.122964
H	-0.035081	2.370205	-0.192976
H	1.103813	1.991465	-1.148409
O	0.735479	-2.115625	0.808221
H	1.315607	-2.820143	1.115221
H	1.108920	-1.278036	1.186329
O	-0.574282	1.742266	1.455114
H	-1.342378	1.174770	1.185731
H	-0.908124	2.352911	2.118522

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	0.975543
O1	H2	0.975848
H4	O15	0.975405
H5	O13	0.961757
H6	O17	0.981339
O7	H8	0.973881
O7	H11	0.977998
O9	H10	0.987990
O9	H12	0.962116
O13	H14	0.987877
O15	H16	0.980545
O17	H18	0.962524
O19	H21	0.975316
O19	H20	0.976124
O22	H23	0.962883
O22	H24	0.991957
O25	H26	0.992265
O25	H27	0.961482

Solvation input


CPCM Dielectric	-0.06443849Eh
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	-686.59941713	Eh
Nuclear Repulsion	616.63814919	Eh
Electronic Energy	-1303.23756632	Eh
One Electron Energy	-2175.57919476	Eh
Two Electron Energy	872.34162844	Eh
Potential Energy	-1368.86894044	Eh
Kinetic Energy	682.26952331	Eh
Virial Ratio	2.00634631

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.84160	0.09870	0.94030
y	-0.01238	-0.08491	-0.09729
z	0.57675	0.04760	0.62434
μ [Debye]			2.87956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59941713	Eh
Dispersion correction	-0.01080816	Eh
Final Single Point Energy	-686.52561515	Eh
CPCM Dielectric	-0.06443849	Eh
Nuclear Repulsion	616.63814919	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF8_orca
O	0.992190	-1.351387	-1.881107
H	0.901198	-1.734944	-0.987967
H	0.170412	-0.839660	-2.002653
H	-2.225832	0.203506	-0.385886
H	3.316432	0.810519	-1.462376
H	-0.942189	-2.284790	1.242678
O	1.734484	0.221799	1.653073
H	2.140551	0.458897	0.800053
O	-1.247821	0.347378	-1.949630
H	-0.737388	1.163124	-1.728524
H	0.927048	0.772483	1.688336
H	-1.703466	0.542773	-2.774288
O	2.462498	0.757300	-1.023170
H	2.005054	-0.028627	-1.406646
O	-2.552558	0.203608	0.533034
H	-2.354558	-0.697759	0.867419
O	-1.902918	-2.303879	1.443597
H	-1.951210	-2.248296	2.401472
O	0.247110	2.459980	-1.124597
H	-0.036651	2.370941	-0.195056
H	1.103331	1.993360	-1.150822
O	0.730372	-2.113511	0.802248
H	1.302520	-2.822838	1.112845
H	1.108136	-1.279267	1.181972
O	-0.571837	1.741990	1.457872
H	-1.339975	1.174974	1.190170
H	-0.904147	2.350542	2.124179

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	0.975683
O1	H2	0.976266
H4	O15	0.975276
H5	O13	0.961737
H6	O17	0.981699
O7	H8	0.974037
O7	H11	0.977982
O9	H10	0.987356
O9	H12	0.962212
O13	H14	0.986909
O15	H16	0.981570
O17	H18	0.960701
O19	H21	0.975467
O19	H20	0.975958
O22	H23	0.962792
O22	H24	0.991392
O25	H26	0.991568
O25	H27	0.961629

Solvation input


CPCM Dielectric	-0.06455387Eh
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	-686.59919603	Eh
Nuclear Repulsion	615.95930735	Eh
Electronic Energy	-1302.55850338	Eh
One Electron Energy	-2174.22721354	Eh
Two Electron Energy	871.66871016	Eh
Potential Energy	-1368.86768945	Eh
Kinetic Energy	682.26849342	Eh
Virial Ratio	2.00634750

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82922	0.10088	0.93010
y	-0.01799	-0.08315	-0.10114
z	0.57622	0.04986	0.62608
μ [Debye]			2.86139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59919603	Eh
Dispersion correction	-0.01078374	Eh
Final Single Point Energy	-686.52563741	Eh
CPCM Dielectric	-0.06455387	Eh
Nuclear Repulsion	615.95930735	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF8_orca
O	0.996401	-1.347805	-1.880764
H	0.903600	-1.734561	-0.989216
H	0.173257	-0.838252	-2.003762
H	-2.228235	0.205698	-0.385909
H	3.320235	0.814965	-1.462679
H	-0.943812	-2.285214	1.246129
O	1.733191	0.218970	1.648967
H	2.140701	0.457609	0.796803
O	-1.248477	0.343994	-1.951426
H	-0.737143	1.159290	-1.729990
H	0.927101	0.771291	1.686497
H	-1.704641	0.539815	-2.775912
O	2.466227	0.760867	-1.023456
H	2.010201	-0.026955	-1.404832
O	-2.552961	0.205955	0.533764
H	-2.357215	-0.696979	0.866756
O	-1.904842	-2.304021	1.446610
H	-1.954284	-2.241321	2.405794
O	0.244946	2.455948	-1.123690
H	-0.037864	2.367977	-0.193753
H	1.102629	1.992012	-1.150561
O	0.730083	-2.115651	0.799521
H	1.302672	-2.823874	1.110260
H	1.106112	-1.280432	1.178750
O	-0.571858	1.742090	1.461587
H	-1.340544	1.176285	1.192533
H	-0.904681	2.350516	2.128195

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	0.975878
O1	H2	0.976243
H4	O15	0.975318
H5	O13	0.961859
H6	O17	0.981899
O7	H8	0.974267
O7	H11	0.977879
O9	H10	0.987524
O9	H12	0.962397
O13	H14	0.986950
O15	H16	0.982085
O17	H18	0.962502
O19	H21	0.975489
O19	H20	0.975963
O22	H23	0.962287
O22	H24	0.991364
O25	H26	0.991667
O25	H27	0.961935

Solvation input


CPCM Dielectric	-0.06449695Eh
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	-686.59919998	Eh
Nuclear Repulsion	615.86360234	Eh
Electronic Energy	-1302.46280232	Eh
One Electron Energy	-2174.04451141	Eh
Two Electron Energy	871.58170909	Eh
Potential Energy	-1368.85872070	Eh
Kinetic Energy	682.25952072	Eh
Virial Ratio	2.00636075

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82626	0.10041	0.92667
y	-0.01067	-0.08150	-0.09217
z	0.57673	0.05006	0.62678
μ [Debye]			2.85325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59919998	Eh
Dispersion correction	-0.01078036	Eh
Final Single Point Energy	-686.52565406	Eh
CPCM Dielectric	-0.06449695	Eh
Nuclear Repulsion	615.86360234	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF8_orca
O	0.996401	-1.347805	-1.880764
H	0.903600	-1.734561	-0.989216
H	0.173257	-0.838252	-2.003762
H	-2.228235	0.205698	-0.385909
H	3.320235	0.814965	-1.462679
H	-0.943812	-2.285214	1.246129
O	1.733191	0.218970	1.648967
H	2.140701	0.457609	0.796803
O	-1.248477	0.343994	-1.951426
H	-0.737143	1.159290	-1.729990
H	0.927101	0.771291	1.686497
H	-1.704641	0.539815	-2.775912
O	2.466227	0.760867	-1.023456
H	2.010201	-0.026955	-1.404832
O	-2.552961	0.205955	0.533764
H	-2.357215	-0.696979	0.866756
O	-1.904842	-2.304021	1.446610
H	-1.954284	-2.241321	2.405794
O	0.244946	2.455948	-1.123690
H	-0.037864	2.367977	-0.193753
H	1.102629	1.992012	-1.150561
O	0.730083	-2.115651	0.799521
H	1.302672	-2.823874	1.110260
H	1.106112	-1.280432	1.178750
O	-0.571858	1.742090	1.461587
H	-1.340544	1.176285	1.192533
H	-0.904681	2.350516	2.128195

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	0.975878
O1	H2	0.976243
H4	O15	0.975318
H5	O13	0.961859
H6	O17	0.981899
O7	H8	0.974267
O7	H11	0.977879
O9	H10	0.987524
O9	H12	0.962397
O13	H14	0.986950
O15	H16	0.982085
O17	H18	0.962502
O19	H21	0.975489
O19	H20	0.975963
O22	H23	0.962287
O22	H24	0.991364
O25	H26	0.991667
O25	H27	0.961935

Solvation input


CPCM Dielectric	-0.06449627Eh
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	-686.59922727	Eh
Nuclear Repulsion	615.86360234	Eh
Electronic Energy	-1302.46282961	Eh
One Electron Energy	-2174.04607845	Eh
Two Electron Energy	871.58324883	Eh
Potential Energy	-1368.86044784	Eh
Kinetic Energy	682.26122056	Eh
Virial Ratio	2.00635828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.82626	0.10062	0.92688
y	-0.01067	-0.08138	-0.09205
z	0.57673	0.04994	0.62666
μ [Debye]			2.85350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59922727	Eh
Dispersion correction	-0.01078036	Eh
Final Single Point Energy	-686.52568135	Eh
CPCM Dielectric	-0.06449627	Eh
Nuclear Repulsion	615.86360234	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497289
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