/7H2O/7H2O-solo/water CONF24

Title:	/7H2O/7H2O-solo/water CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496067
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF24_orca
O	-0.546519	0.128754	-1.946060
H	-0.537721	-0.028554	-2.895373
H	-0.121864	-0.659381	-1.540342
H	2.322537	0.460606	-0.112877
O	-1.220415	-1.084583	1.455214
H	-1.900482	-0.745800	0.837699
O	-2.865662	0.151247	-0.440966
H	-2.113997	0.164268	-1.067177
H	-0.552909	-1.474380	0.863146
H	-2.833176	1.017828	-0.018868
O	2.813163	-0.381529	0.047560
H	2.897990	-0.430235	1.005199
O	0.651241	-1.858519	-0.517418
H	1.507224	-1.409117	-0.307122
H	0.878266	-2.702411	-0.920133
O	1.240783	1.779694	-0.395251
H	0.723639	1.710714	0.438705
H	0.664913	1.358193	-1.054776
O	-0.228334	1.422446	1.876636
H	-0.550393	0.496124	1.774434
H	0.350144	1.404099	2.649130

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	0.982902
O1	H2	0.962298
H4	O11	0.987748
O5	H6	0.979076
O5	H9	0.973679
O7	H8	0.978422
O7	H10	0.964461
O11	H12	0.962622
O13	H14	0.989390
O13	H15	0.962223
O16	H17	0.983707
O16	H18	0.971732
O19	H20	0.986022
O19	H21	0.965257

Solvation input


CPCM Dielectric	-0.06291349Eh
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	-534.01030068	Eh
Nuclear Repulsion	394.77376203	Eh
Electronic Energy	-928.78406271	Eh
One Electron Energy	-1522.20805518	Eh
Two Electron Energy	593.42399247	Eh
Potential Energy	-1064.66017763	Eh
Kinetic Energy	530.64987695	Eh
Virial Ratio	2.00633266

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.87036	0.05395	0.92431
y	-0.95977	-0.18645	-1.14622
z	-0.42266	-0.22203	-0.64469
μ [Debye]			4.08573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01030068	Eh
Dispersion correction	-0.0076503	Eh
Final Single Point Energy	-533.9581264	Eh
CPCM Dielectric	-0.06291349	Eh
Nuclear Repulsion	394.77376203	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF24_orca
O	-0.546640	0.126209	-1.946378
H	-0.536002	-0.030996	-2.895643
H	-0.121690	-0.661351	-1.540070
H	2.321645	0.462709	-0.112651
O	-1.220008	-1.084969	1.457121
H	-1.901211	-0.745943	0.842272
O	-2.864029	0.150206	-0.443144
H	-2.114307	0.170252	-1.071574
H	-0.554628	-1.475176	0.863388
H	-2.843269	1.019217	-0.029326
O	2.813225	-0.378822	0.047110
H	2.897442	-0.428571	1.004624
O	0.651473	-1.859182	-0.515597
H	1.507496	-1.408533	-0.309129
H	0.878152	-2.703651	-0.917228
O	1.238389	1.782731	-0.395038
H	0.724592	1.710195	0.440612
H	0.662721	1.359308	-1.053372
O	-0.226335	1.423187	1.884216
H	-0.550386	0.499384	1.776168
H	0.361780	1.393097	2.645059

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	0.982812
O1	H2	0.962253
H4	O11	0.987598
O5	H6	0.978272
O5	H9	0.973402
O7	H8	0.978473
O7	H10	0.962734
O11	H12	0.962497
O13	H14	0.989186
O13	H15	0.962195
O16	H17	0.983646
O16	H18	0.971640
O19	H20	0.984934
O19	H21	0.962116

Solvation input


CPCM Dielectric	-0.06299459Eh
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	-534.01021913	Eh
Nuclear Repulsion	394.65113939	Eh
Electronic Energy	-928.66135853	Eh
One Electron Energy	-1521.95542540	Eh
Two Electron Energy	593.29406687	Eh
Potential Energy	-1064.67451723	Eh
Kinetic Energy	530.66429810	Eh
Virial Ratio	2.00630516

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86581	0.05702	0.92283
y	-0.96452	-0.18686	-1.15138
z	-0.44403	-0.22277	-0.66679
μ [Debye]			4.11575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01021913	Eh
Dispersion correction	-0.00764451	Eh
Final Single Point Energy	-533.95815202	Eh
CPCM Dielectric	-0.06299459	Eh
Nuclear Repulsion	394.65113939	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF24_orca
O	-0.547165	0.124069	-1.946460
H	-0.534719	-0.033471	-2.895634
H	-0.122533	-0.663137	-1.539308
H	2.321807	0.465526	-0.115077
O	-1.224737	-1.086377	1.457443
H	-1.901271	-0.745472	0.839681
O	-2.870530	0.153842	-0.452258
H	-2.115413	0.164861	-1.074644
H	-0.555315	-1.474886	0.867422
H	-2.846738	1.023463	-0.042930
O	2.813094	-0.375628	0.045057
H	2.898746	-0.424003	1.002427
O	0.650644	-1.859867	-0.513862
H	1.505566	-1.409704	-0.303489
H	0.878842	-2.704605	-0.914039
O	1.235404	1.785981	-0.394688
H	0.721507	1.714931	0.440401
H	0.659589	1.363277	-1.053147
O	-0.218593	1.420151	1.894073
H	-0.547428	0.499568	1.784660
H	0.377619	1.380474	2.645903

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	0.982740
O1	H2	0.962240
H4	O11	0.987191
O5	H6	0.977519
O5	H9	0.973237
O7	H8	0.978615
O7	H10	0.961434
O11	H12	0.962410
O13	H14	0.988835
O13	H15	0.962184
O16	H17	0.983113
O16	H18	0.971499
O19	H20	0.983655
O19	H21	0.960360

Solvation input


CPCM Dielectric	-0.06313746Eh
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	-534.01006382	Eh
Nuclear Repulsion	394.35160505	Eh
Electronic Energy	-928.36166888	Eh
One Electron Energy	-1521.33812911	Eh
Two Electron Energy	592.97646023	Eh
Potential Energy	-1064.68135949	Eh
Kinetic Energy	530.67129567	Eh
Virial Ratio	2.00629159

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88566	0.06350	0.94915
y	-0.97179	-0.18611	-1.15790
z	-0.44647	-0.22047	-0.66693
μ [Debye]			4.16609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01006382	Eh
Dispersion correction	-0.00763404	Eh
Final Single Point Energy	-533.95817588	Eh
CPCM Dielectric	-0.06313746	Eh
Nuclear Repulsion	394.35160505	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF24_orca
O	-0.546855	0.121278	-1.946935
H	-0.532905	-0.037498	-2.895885
H	-0.122795	-0.665352	-1.538073
H	2.321060	0.468707	-0.116036
O	-1.227885	-1.086746	1.458823
H	-1.903938	-0.743964	0.842402
O	-2.873113	0.153504	-0.461182
H	-2.116273	0.166380	-1.081415
H	-0.559689	-1.476146	0.868225
H	-2.856328	1.025331	-0.055949
O	2.813380	-0.371591	0.043683
H	2.899097	-0.420181	1.001023
O	0.650530	-1.860738	-0.510147
H	1.505473	-1.408850	-0.304884
H	0.878328	-2.705889	-0.909700
O	1.231923	1.790336	-0.395068
H	0.721824	1.717594	0.441718
H	0.655562	1.365517	-1.051532
O	-0.210958	1.418180	1.903961
H	-0.542593	0.499837	1.790325
H	0.394492	1.368975	2.648287

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	0.982742
O1	H2	0.962242
H4	O11	0.986909
O5	H6	0.976996
O5	H9	0.973100
O7	H8	0.978602
O7	H10	0.961550
O11	H12	0.962397
O13	H14	0.988566
O13	H15	0.962193
O16	H17	0.982702
O16	H18	0.971395
O19	H20	0.982980
O19	H21	0.960735

Solvation input


CPCM Dielectric	-0.06330111Eh
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	-534.00995221	Eh
Nuclear Repulsion	394.06703496	Eh
Electronic Energy	-928.07698717	Eh
One Electron Energy	-1520.76532133	Eh
Two Electron Energy	592.68833416	Eh
Potential Energy	-1064.67949920	Eh
Kinetic Energy	530.66954699	Eh
Virial Ratio	2.00629470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88836	0.06829	0.95665
y	-0.97718	-0.18674	-1.16392
z	-0.45594	-0.22011	-0.67605
μ [Debye]			4.19738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00995221	Eh
Dispersion correction	-0.00762311	Eh
Final Single Point Energy	-533.95820197	Eh
CPCM Dielectric	-0.06330111	Eh
Nuclear Repulsion	394.06703496	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF24_orca
O	-0.547091	0.115010	-1.947995
H	-0.528632	-0.045466	-2.896623
H	-0.120937	-0.668798	-1.536087
H	2.318504	0.476288	-0.120463
O	-1.237621	-1.085531	1.460682
H	-1.911332	-0.740920	0.844140
O	-2.880538	0.152547	-0.481977
H	-2.120688	0.163052	-1.098523
H	-0.568777	-1.475346	0.871235
H	-2.873879	1.031209	-0.088525
O	2.813052	-0.362184	0.038877
H	2.902812	-0.408231	0.996043
O	0.649197	-1.861641	-0.502493
H	1.502684	-1.407684	-0.298138
H	0.879109	-2.707699	-0.898995
O	1.221943	1.800203	-0.395903
H	0.721717	1.720896	0.445593
H	0.644601	1.370111	-1.047920
O	-0.190189	1.413353	1.930223
H	-0.538031	0.502510	1.805125
H	0.442338	1.336163	2.653668

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	0.982665
O1	H2	0.962283
H4	O11	0.986409
O5	H6	0.976098
O5	H9	0.973014
O7	H8	0.978576
O7	H10	0.962754
O11	H12	0.962468
O13	H14	0.988068
O13	H15	0.962230
O16	H17	0.982156
O16	H18	0.971303
O19	H20	0.982995
O19	H21	0.964065

Solvation input


CPCM Dielectric	-0.06376854Eh
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	-534.00971050	Eh
Nuclear Repulsion	393.40289737	Eh
Electronic Energy	-927.41260787	Eh
One Electron Energy	-1519.43300425	Eh
Two Electron Energy	592.02039638	Eh
Potential Energy	-1064.66986853	Eh
Kinetic Energy	530.66015803	Eh
Virial Ratio	2.00631205

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90893	0.07776	0.98669
y	-0.99669	-0.19009	-1.18678
z	-0.47636	-0.22054	-0.69690
μ [Debye]			4.30434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0097105	Eh
Dispersion correction	-0.00760009	Eh
Final Single Point Energy	-533.95823397	Eh
CPCM Dielectric	-0.06376854	Eh
Nuclear Repulsion	393.40289737	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF24_orca
O	-0.546191	0.113791	-1.948524
H	-0.526111	-0.047952	-2.896911
H	-0.122564	-0.670358	-1.534603
H	2.318006	0.478032	-0.122030
O	-1.240930	-1.082664	1.460618
H	-1.913293	-0.737172	0.843039
O	-2.882530	0.151195	-0.487714
H	-2.120376	0.161828	-1.101482
H	-0.571969	-1.473662	0.872029
H	-2.879286	1.030915	-0.096493
O	2.813242	-0.359846	0.037690
H	2.903951	-0.404713	0.994830
O	0.648966	-1.861255	-0.499062
H	1.502808	-1.405677	-0.299859
H	0.878330	-2.707632	-0.895206
O	1.218947	1.801660	-0.395805
H	0.721435	1.721511	0.447109
H	0.640731	1.370353	-1.046260
O	-0.183123	1.410431	1.936768
H	-0.534890	0.501465	1.808415
H	0.453065	1.327370	2.655472

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	0.982690
O1	H2	0.962290
H4	O11	0.986311
O5	H6	0.976136
O5	H9	0.973049
O7	H8	0.978623
O7	H10	0.962794
O11	H12	0.962475
O13	H14	0.988068
O13	H15	0.962233
O16	H17	0.982062
O16	H18	0.971314
O19	H20	0.983074
O19	H21	0.963416

Solvation input


CPCM Dielectric	-0.06385300Eh
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	-534.00966968	Eh
Nuclear Repulsion	393.32961013	Eh
Electronic Energy	-927.33927981	Eh
One Electron Energy	-1519.27925904	Eh
Two Electron Energy	591.93997923	Eh
Potential Energy	-1064.66820202	Eh
Kinetic Energy	530.65853235	Eh
Virial Ratio	2.00631505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90983	0.07824	0.98807
y	-1.00076	-0.19112	-1.19187
z	-0.48268	-0.22135	-0.70403
μ [Debye]			4.32294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00966968	Eh
Dispersion correction	-0.00759791	Eh
Final Single Point Energy	-533.95821329	Eh
CPCM Dielectric	-0.063853	Eh
Nuclear Repulsion	393.32961013	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF24_orca
O	-0.545273	0.115438	-1.948937
H	-0.525181	-0.046463	-2.897265
H	-0.123014	-0.669282	-1.534582
H	2.318449	0.476588	-0.122247
O	-1.241005	-1.076165	1.458651
H	-1.914106	-0.731005	0.840237
O	-2.880856	0.147726	-0.484026
H	-2.119537	0.160894	-1.098712
H	-0.573386	-1.469028	0.869525
H	-2.875595	1.025053	-0.088911
O	2.813431	-0.361678	0.037583
H	2.904822	-0.405900	0.994695
O	0.648807	-1.858971	-0.498317
H	1.503488	-1.403509	-0.300724
H	0.877321	-2.705247	-0.895110
O	1.219133	1.797385	-0.395135
H	0.720817	1.718608	0.447713
H	0.640274	1.366703	-1.045639
O	-0.182043	1.406888	1.931555
H	-0.529999	0.495952	1.805081
H	0.441680	1.333720	2.656550

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	0.982740
O1	H2	0.962259
H4	O11	0.986531
O5	H6	0.977055
O5	H9	0.973204
O7	H8	0.978580
O7	H10	0.962209
O11	H12	0.962482
O13	H14	0.988417
O13	H15	0.962209
O16	H17	0.982302
O16	H18	0.971453
O19	H20	0.983297
O19	H21	0.959167

Solvation input


CPCM Dielectric	-0.06364142Eh
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	-534.00988626	Eh
Nuclear Repulsion	393.72641606	Eh
Electronic Energy	-927.73630232	Eh
One Electron Energy	-1520.07424385	Eh
Two Electron Energy	592.33794154	Eh
Potential Energy	-1064.68144996	Eh
Kinetic Energy	530.67156371	Eh
Virial Ratio	2.00629075

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90032	0.07205	0.97237
y	-0.99397	-0.19276	-1.18674
z	-0.47622	-0.22220	-0.69842
μ [Debye]			4.28475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00988626	Eh
Dispersion correction	-0.00761145	Eh
Final Single Point Energy	-533.958242	Eh
CPCM Dielectric	-0.06364142	Eh
Nuclear Repulsion	393.72641606	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF24_orca
O	-0.545807	0.113908	-1.949216
H	-0.524272	-0.047582	-2.897590
H	-0.120487	-0.669154	-1.534935
H	2.317582	0.478543	-0.122503
O	-1.242645	-1.074484	1.458580
H	-1.915380	-0.729265	0.840136
O	-2.882111	0.146874	-0.487310
H	-2.121025	0.159317	-1.102314
H	-0.574743	-1.467158	0.869814
H	-2.879547	1.026150	-0.096676
O	2.813180	-0.359481	0.036017
H	2.905956	-0.404190	0.992965
O	0.648376	-1.858610	-0.497104
H	1.502382	-1.404021	-0.295371
H	0.877933	-2.705173	-0.892685
O	1.216089	1.798797	-0.394336
H	0.718594	1.718879	0.448787
H	0.637932	1.367062	-1.044741
O	-0.179244	1.406256	1.938242
H	-0.531128	0.497482	1.808151
H	0.456564	1.323321	2.654160

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	0.982706
O1	H2	0.962266
H4	O11	0.986423
O5	H6	0.976843
O5	H9	0.973104
O7	H8	0.978589
O7	H10	0.962147
O11	H12	0.962474
O13	H14	0.988268
O13	H15	0.962211
O16	H17	0.982214
O16	H18	0.971436
O19	H20	0.983166
O19	H21	0.961077

Solvation input


CPCM Dielectric	-0.06382037Eh
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	-534.00987461	Eh
Nuclear Repulsion	393.63610208	Eh
Electronic Energy	-927.64597669	Eh
One Electron Energy	-1519.88864880	Eh
Two Electron Energy	592.24267211	Eh
Potential Energy	-1064.67545225	Eh
Kinetic Energy	530.66557765	Eh
Virial Ratio	2.00630208

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91117	0.07330	0.98447
y	-1.00076	-0.19338	-1.19414
z	-0.48489	-0.22272	-0.70761
μ [Debye]			4.32543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00987461	Eh
Dispersion correction	-0.00760913	Eh
Final Single Point Energy	-533.95826121	Eh
CPCM Dielectric	-0.06382037	Eh
Nuclear Repulsion	393.63610208	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF24_orca
O	-0.545807	0.113908	-1.949216
H	-0.524272	-0.047582	-2.897590
H	-0.120487	-0.669154	-1.534935
H	2.317582	0.478543	-0.122503
O	-1.242645	-1.074484	1.458580
H	-1.915380	-0.729265	0.840136
O	-2.882111	0.146874	-0.487310
H	-2.121025	0.159317	-1.102314
H	-0.574743	-1.467158	0.869814
H	-2.879547	1.026150	-0.096676
O	2.813180	-0.359481	0.036017
H	2.905956	-0.404190	0.992965
O	0.648376	-1.858610	-0.497104
H	1.502382	-1.404021	-0.295371
H	0.877933	-2.705173	-0.892685
O	1.216089	1.798797	-0.394336
H	0.718594	1.718879	0.448787
H	0.637932	1.367062	-1.044741
O	-0.179244	1.406256	1.938242
H	-0.531128	0.497482	1.808151
H	0.456564	1.323321	2.654160

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	0.982706
O1	H2	0.962266
H4	O11	0.986423
O5	H6	0.976843
O5	H9	0.973104
O7	H8	0.978589
O7	H10	0.962147
O11	H12	0.962474
O13	H14	0.988268
O13	H15	0.962211
O16	H17	0.982214
O16	H18	0.971436
O19	H20	0.983166
O19	H21	0.961077

Solvation input


CPCM Dielectric	-0.06382056Eh
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	-534.00989566	Eh
Nuclear Repulsion	393.63610208	Eh
Electronic Energy	-927.64599774	Eh
One Electron Energy	-1519.88966396	Eh
Two Electron Energy	592.24366622	Eh
Potential Energy	-1064.67679409	Eh
Kinetic Energy	530.66689843	Eh
Virial Ratio	2.00629962

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91117	0.07319	0.98436
y	-1.00076	-0.19354	-1.19430
z	-0.48489	-0.22283	-0.70771
μ [Debye]			4.32566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00989566	Eh
Dispersion correction	-0.00760913	Eh
Final Single Point Energy	-533.95828226	Eh
CPCM Dielectric	-0.06382056	Eh
Nuclear Repulsion	393.63610208	Eh

Report data

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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