/7H2O/7H2O-solo/gas CONF81

Title:	/7H2O/7H2O-solo/gas CONF81_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496351
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF81_orca
O	-0.465269	2.132900	-0.621665
H	0.431990	1.821423	-0.868471
H	-0.370453	2.213037	0.353381
H	2.078509	0.030260	-0.809719
O	-0.484689	-2.296099	-0.726754
H	-0.571189	-2.359703	0.230078
O	0.312645	1.552624	2.003407
H	1.113430	1.269880	1.546481
H	-1.053200	-1.539671	-0.949841
H	-0.201826	0.736850	2.119178
O	2.029904	0.976346	-0.530532
H	2.902058	1.357275	-0.693333
O	2.043499	-1.584912	-1.250866
H	2.197925	-1.782879	-2.176894
H	1.132042	-1.909578	-1.057741
O	-1.365583	-0.777505	1.832498
H	-1.791374	-0.429337	1.025084
H	-2.058565	-0.874300	2.488205
O	-2.016260	0.068459	-0.684249
H	-1.443565	0.895585	-0.735696
H	-2.861144	0.289274	-1.080466

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	0.982917
O1	H2	0.981328
H4	O11	0.987617
O5	H6	0.962837
O5	H9	0.972191
O7	H8	0.964356
O7	H10	0.971376
O11	H12	0.965538
O13	H15	0.986640
O13	H14	0.959461
O16	H17	0.976953
O16	H18	0.958929
O19	H20	1.007355
O19	H21	0.958945

Total SCF energy

	Value	Units
Total Energy	-533.96485750	Eh
Nuclear Repulsion	388.07230691	Eh
Electronic Energy	-922.03716441	Eh
One Electron Energy	-1509.38480088	Eh
Two Electron Energy	587.34763647	Eh
Potential Energy	-1064.69508186	Eh
Kinetic Energy	530.73022436	Eh
Virial Ratio	2.00609468

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50263	0.00319	-0.49944
y	-0.35418	-0.07662	-0.43080
z	-0.54389	-0.01251	-0.55640
μ [Debye]			2.19334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9648575	Eh
Dispersion correction	-0.00716627	Eh
Final Single Point Energy	-533.91359967	Eh
Nuclear Repulsion	388.07230691	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF81_orca
O	-0.471528	2.134053	-0.616355
H	0.422438	1.827471	-0.862958
H	-0.377365	2.207669	0.354139
H	2.082217	0.028538	-0.810027
O	-0.485132	-2.297655	-0.725362
H	-0.567742	-2.358567	0.231960
O	0.310997	1.553722	2.001989
H	1.119377	1.272382	1.558998
H	-1.044944	-1.534016	-0.946527
H	-0.198793	0.736197	2.117357
O	2.035455	0.976333	-0.535780
H	2.901187	1.352452	-0.702015
O	2.043488	-1.585298	-1.254687
H	2.193662	-1.782316	-2.180347
H	1.131833	-1.908040	-1.058945
O	-1.370706	-0.770246	1.840966
H	-1.794064	-0.441172	1.023943
H	-2.068451	-0.871893	2.489702
O	-2.018941	0.069507	-0.681189
H	-1.426944	0.882544	-0.746753
H	-2.857184	0.298269	-1.086040

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	0.977826
O1	H2	0.976719
H4	O11	0.987782
O5	H6	0.962808
O5	H9	0.972341
O7	H8	0.963780
O7	H10	0.970331
O11	H12	0.958432
O13	H15	0.986708
O13	H14	0.958235
O16	H17	0.977266
O16	H18	0.958143
O19	H20	1.007863
O19	H21	0.958586

Total SCF energy

	Value	Units
Total Energy	-533.96475723	Eh
Nuclear Repulsion	387.92422519	Eh
Electronic Energy	-921.88898242	Eh
One Electron Energy	-1509.05380865	Eh
Two Electron Energy	587.16482624	Eh
Potential Energy	-1064.72879461	Eh
Kinetic Energy	530.76403739	Eh
Virial Ratio	2.00603040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47614	-0.00846	-0.48460
y	-0.37566	-0.06609	-0.44175
z	-0.56324	-0.00549	-0.56873
μ [Debye]			2.20630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96475723	Eh
Dispersion correction	-0.0071618	Eh
Final Single Point Energy	-533.91376277	Eh
Nuclear Repulsion	387.92422519	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF81_orca
O	-0.471779	2.133624	-0.612935
H	0.418759	1.829057	-0.862028
H	-0.376341	2.204486	0.354934
H	2.085903	0.028249	-0.816752
O	-0.481385	-2.297867	-0.722058
H	-0.564904	-2.359109	0.235138
O	0.309501	1.553455	2.004566
H	1.121624	1.272892	1.568866
H	-1.043417	-1.536179	-0.944125
H	-0.201070	0.736338	2.115993
O	2.043098	0.973811	-0.535070
H	2.903032	1.349892	-0.711091
O	2.045459	-1.586063	-1.258897
H	2.190959	-1.782403	-2.184847
H	1.134747	-1.908730	-1.059459
O	-1.376542	-0.770884	1.839958
H	-1.794332	-0.433660	1.023666
H	-2.076148	-0.867253	2.486970
O	-2.013224	0.067286	-0.689211
H	-1.440419	0.894707	-0.730676
H	-2.854655	0.288284	-1.090884

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	0.975141
O1	H2	0.973584
H4	O11	0.987555
O5	H6	0.962783
O5	H9	0.972297
O7	H8	0.963376
O7	H10	0.969938
O11	H12	0.954938
O13	H15	0.986553
O13	H14	0.957655
O16	H17	0.977037
O16	H18	0.957789
O19	H20	1.007199
O19	H21	0.958221

Total SCF energy

	Value	Units
Total Energy	-533.96461654	Eh
Nuclear Repulsion	387.82201439	Eh
Electronic Energy	-921.78663093	Eh
One Electron Energy	-1508.83789934	Eh
Two Electron Energy	587.05126841	Eh
Potential Energy	-1064.75163467	Eh
Kinetic Energy	530.78701813	Eh
Virial Ratio	2.00598658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50484	-0.00564	-0.51049
y	-0.35804	-0.06613	-0.42417
z	-0.55519	-0.00478	-0.55997
μ [Debye]			2.20724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96461654	Eh
Dispersion correction	-0.00715477	Eh
Final Single Point Energy	-533.9138008	Eh
Nuclear Repulsion	387.82201439	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF81_orca
O	-0.473924	2.133628	-0.609745
H	0.417242	1.833200	-0.864925
H	-0.373254	2.206767	0.358695
H	2.086732	0.027508	-0.814892
O	-0.479972	-2.297189	-0.720342
H	-0.564249	-2.359924	0.236671
O	0.309184	1.552593	2.007824
H	1.120582	1.272775	1.570438
H	-1.044275	-1.537176	-0.942409
H	-0.201917	0.735547	2.119258
O	2.043629	0.973852	-0.536560
H	2.904789	1.350862	-0.715366
O	2.045845	-1.586402	-1.261472
H	2.189278	-1.781949	-2.188279
H	1.135930	-1.909886	-1.060103
O	-1.379012	-0.770362	1.839604
H	-1.797693	-0.432697	1.024272
H	-2.077883	-0.865058	2.487942
O	-2.013376	0.066133	-0.688351
H	-1.435897	0.890030	-0.736161
H	-2.852906	0.287687	-1.094050

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	0.976401
O1	H2	0.974449
H4	O11	0.987367
O5	H6	0.962763
O5	H9	0.972302
O7	H8	0.963313
O7	H10	0.970158
O11	H12	0.956925
O13	H15	0.986477
O13	H14	0.958010
O16	H17	0.976769
O16	H18	0.957982
O19	H20	1.007261
O19	H21	0.958378

Total SCF energy

	Value	Units
Total Energy	-533.96461854	Eh
Nuclear Repulsion	387.72690877	Eh
Electronic Energy	-921.69152731	Eh
One Electron Energy	-1508.66145245	Eh
Two Electron Energy	586.96992514	Eh
Potential Energy	-1064.74227374	Eh
Kinetic Energy	530.77765520	Eh
Virial Ratio	2.00600433

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49798	-0.00995	-0.50793
y	-0.35527	-0.06503	-0.42030
z	-0.56669	-0.00147	-0.56816
μ [Debye]			2.21216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96461854	Eh
Dispersion correction	-0.00715024	Eh
Final Single Point Energy	-533.91383295	Eh
Nuclear Repulsion	387.72690877	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF81_orca
O	-0.477284	2.136002	-0.603400
H	0.412195	1.837090	-0.866458
H	-0.373673	2.201172	0.366439
H	2.088266	0.028393	-0.819792
O	-0.476987	-2.297717	-0.715313
H	-0.560365	-2.360460	0.241697
O	0.310336	1.551919	2.013112
H	1.122419	1.270687	1.578079
H	-1.039137	-1.535811	-0.936999
H	-0.203747	0.736424	2.123559
O	2.048878	0.973534	-0.537715
H	2.909753	1.350684	-0.725659
O	2.047130	-1.587980	-1.268154
H	2.184158	-1.781039	-2.196791
H	1.138406	-1.911497	-1.061816
O	-1.386532	-0.764293	1.842490
H	-1.804161	-0.436523	1.022485
H	-2.087709	-0.857198	2.488898
O	-2.011210	0.064395	-0.691112
H	-1.433663	0.888684	-0.737884
H	-2.848240	0.283479	-1.103647

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	0.977533
O1	H2	0.974536
H4	O11	0.987122
O5	H6	0.962682
O5	H9	0.972450
O7	H8	0.963236
O7	H10	0.970315
O11	H12	0.958473
O13	H15	0.986417
O13	H14	0.958340
O16	H17	0.976860
O16	H18	0.958188
O19	H20	1.007572
O19	H21	0.958542

Total SCF energy

	Value	Units
Total Energy	-533.96450100	Eh
Nuclear Repulsion	387.43223349	Eh
Electronic Energy	-921.39673449	Eh
One Electron Energy	-1508.07448225	Eh
Two Electron Energy	586.67774775	Eh
Potential Energy	-1064.73328167	Eh
Kinetic Energy	530.76878066	Eh
Virial Ratio	2.00602093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50288	-0.01385	-0.51673
y	-0.36427	-0.05942	-0.42369
z	-0.58907	0.00703	-0.58204
μ [Debye]			2.25246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.964501	Eh
Dispersion correction	-0.00714037	Eh
Final Single Point Energy	-533.91385028	Eh
Nuclear Repulsion	387.43223349	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF81_orca
O	-0.481701	2.136491	-0.593709
H	0.406936	1.846232	-0.866447
H	-0.371254	2.197968	0.375856
H	2.094654	0.027171	-0.819793
O	-0.472110	-2.298597	-0.708135
H	-0.553814	-2.361370	0.248925
O	0.307622	1.549783	2.015984
H	1.124580	1.268118	1.590199
H	-1.033227	-1.535663	-0.929425
H	-0.206411	0.734342	2.127050
O	2.054355	0.974578	-0.547275
H	2.915631	1.349082	-0.736348
O	2.048761	-1.589586	-1.279776
H	2.175599	-1.779256	-2.210652
H	1.142478	-1.914183	-1.064878
O	-1.398232	-0.760157	1.845580
H	-1.810076	-0.430840	1.023577
H	-2.102538	-0.845352	2.489740
O	-2.007587	0.059761	-0.695518
H	-1.433470	0.887036	-0.735899
H	-2.841387	0.274397	-1.117077

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	0.977770
O1	H2	0.973813
H4	O11	0.986646
O5	H6	0.962590
O5	H9	0.972569
O7	H8	0.963353
O7	H10	0.970314
O11	H12	0.958018
O13	H15	0.986354
O13	H14	0.958432
O16	H17	0.976603
O16	H18	0.958252
O19	H20	1.007782
O19	H21	0.958646

Total SCF energy

	Value	Units
Total Energy	-533.96433187	Eh
Nuclear Repulsion	387.14609547	Eh
Electronic Energy	-921.11042734	Eh
One Electron Energy	-1507.50895901	Eh
Two Electron Energy	586.39853168	Eh
Potential Energy	-1064.73309640	Eh
Kinetic Energy	530.76876453	Eh
Virial Ratio	2.00602064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49485	-0.02173	-0.51658
y	-0.35530	-0.05416	-0.40947
z	-0.58221	0.01296	-0.56925
μ [Debye]			2.21379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96433187	Eh
Dispersion correction	-0.007128	Eh
Final Single Point Energy	-533.91386121	Eh
Nuclear Repulsion	387.14609547	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF81_orca
O	-0.481498	2.135725	-0.587540
H	0.407017	1.849721	-0.862583
H	-0.368633	2.194639	0.381588
H	2.092967	0.032084	-0.835651
O	-0.468362	-2.298592	-0.702996
H	-0.550433	-2.363220	0.253834
O	0.306307	1.547819	2.016555
H	1.123314	1.265223	1.592096
H	-1.031280	-1.536811	-0.923824
H	-0.209016	0.733218	2.127690
O	2.057306	0.974039	-0.545138
H	2.916530	1.348743	-0.738732
O	2.050194	-1.590277	-1.285944
H	2.171376	-1.778428	-2.217617
H	1.145439	-1.915604	-1.066517
O	-1.405360	-0.755664	1.848703
H	-1.813800	-0.427956	1.024476
H	-2.111933	-0.836996	2.490683
O	-2.003617	0.057308	-0.697707
H	-1.432565	0.886736	-0.734079
H	-2.835165	0.268251	-1.125346

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	0.977455
O1	H2	0.973091
H4	O11	0.986382
O5	H6	0.962515
O5	H9	0.972601
O7	H8	0.963082
O7	H10	0.970301
O11	H12	0.957156
O13	H15	0.986188
O13	H14	0.958176
O16	H17	0.976507
O16	H18	0.958122
O19	H20	1.007658
O19	H21	0.958564

Total SCF energy

	Value	Units
Total Energy	-533.96433000	Eh
Nuclear Repulsion	387.13454461	Eh
Electronic Energy	-921.09887461	Eh
One Electron Energy	-1507.48369974	Eh
Two Electron Energy	586.38482513	Eh
Potential Energy	-1064.73913459	Eh
Kinetic Energy	530.77480459	Eh
Virial Ratio	2.00600919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50451	-0.02130	-0.52582
y	-0.35052	-0.05362	-0.40415
z	-0.60417	0.02040	-0.58377
μ [Debye]			2.24572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96433	Eh
Dispersion correction	-0.00712597	Eh
Final Single Point Energy	-533.9138676	Eh
Nuclear Repulsion	387.13454461	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF81_orca
O	-0.479457	2.136644	-0.588858
H	0.408681	1.846591	-0.861374
H	-0.369333	2.189005	0.381224
H	2.092273	0.032463	-0.831743
O	-0.467893	-2.298679	-0.702329
H	-0.549850	-2.364382	0.254418
O	0.307933	1.547183	2.015720
H	1.121418	1.260960	1.587429
H	-1.030912	-1.536628	-0.922163
H	-0.211465	0.734981	2.126684
O	2.054754	0.976257	-0.547803
H	2.916123	1.349184	-0.734949
O	2.049672	-1.588603	-1.287915
H	2.169331	-1.776821	-2.219620
H	1.145580	-1.914444	-1.066717
O	-1.405084	-0.752324	1.850558
H	-1.814366	-0.431980	1.023556
H	-2.112192	-0.834312	2.491698
O	-2.001369	0.058247	-0.697619
H	-1.432127	0.888712	-0.732924
H	-2.832929	0.267905	-1.125332

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	0.977716
O1	H2	0.973234
H4	O11	0.986294
O5	H6	0.962496
O5	H9	0.972645
O7	H8	0.962868
O7	H10	0.970443
O11	H12	0.957107
O13	H15	0.986146
O13	H14	0.958028
O16	H17	0.976762
O16	H18	0.958011
O19	H20	1.007450
O19	H21	0.958325

Total SCF energy

	Value	Units
Total Energy	-533.96440801	Eh
Nuclear Repulsion	387.22759903	Eh
Electronic Energy	-921.19200704	Eh
One Electron Energy	-1507.66022094	Eh
Two Electron Energy	586.46821390	Eh
Potential Energy	-1064.74159167	Eh
Kinetic Energy	530.77718366	Eh
Virial Ratio	2.00600483

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51347	-0.01676	-0.53023
y	-0.37141	-0.05165	-0.42306
z	-0.59374	0.01699	-0.57675
μ [Debye]			2.26314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96440801	Eh
Dispersion correction	-0.00713118	Eh
Final Single Point Energy	-533.91387273	Eh
Nuclear Repulsion	387.22759903	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF81_orca
O	-0.479036	2.135785	-0.589446
H	0.410147	1.846654	-0.861554
H	-0.368823	2.190168	0.380790
H	2.090945	0.032664	-0.832035
O	-0.467868	-2.299702	-0.701350
H	-0.548297	-2.364724	0.255546
O	0.306382	1.545271	2.013436
H	1.121538	1.257501	1.588391
H	-1.027795	-1.535038	-0.920550
H	-0.212747	0.733083	2.126669
O	2.052921	0.976435	-0.547934
H	2.915062	1.350042	-0.733397
O	2.049125	-1.587708	-1.289632
H	2.167289	-1.774935	-2.221876
H	1.145450	-1.913856	-1.067326
O	-1.406388	-0.752863	1.851202
H	-1.814247	-0.429353	1.024965
H	-2.113411	-0.830516	2.493176
O	-2.000851	0.057189	-0.696847
H	-1.429344	0.886181	-0.733810
H	-2.831270	0.267681	-1.126485

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	0.977989
O1	H2	0.973800
H4	O11	0.986338
O5	H6	0.962469
O5	H9	0.972768
O7	H8	0.963304
O7	H10	0.970549
O11	H12	0.957740
O13	H15	0.986114
O13	H14	0.958173
O16	H17	0.976563
O16	H18	0.958145
O19	H20	1.007578
O19	H21	0.958380

Total SCF energy

	Value	Units
Total Energy	-533.96446146	Eh
Nuclear Repulsion	387.30141755	Eh
Electronic Energy	-921.26587901	Eh
One Electron Energy	-1507.81066889	Eh
Two Electron Energy	586.54478988	Eh
Potential Energy	-1064.73719873	Eh
Kinetic Energy	530.77273727	Eh
Virial Ratio	2.00601335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50281	-0.01824	-0.52105
y	-0.36063	-0.05354	-0.41417
z	-0.58794	0.01648	-0.57146
μ [Debye]			2.22982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96446146	Eh
Dispersion correction	-0.00713457	Eh
Final Single Point Energy	-533.91387567	Eh
Nuclear Repulsion	387.30141755	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF81_orca
O	-0.479036	2.135785	-0.589446
H	0.410147	1.846654	-0.861554
H	-0.368823	2.190168	0.380790
H	2.090945	0.032664	-0.832035
O	-0.467868	-2.299702	-0.701350
H	-0.548297	-2.364724	0.255546
O	0.306382	1.545271	2.013436
H	1.121538	1.257501	1.588391
H	-1.027795	-1.535038	-0.920550
H	-0.212747	0.733083	2.126669
O	2.052921	0.976435	-0.547934
H	2.915062	1.350042	-0.733397
O	2.049125	-1.587708	-1.289632
H	2.167289	-1.774935	-2.221876
H	1.145450	-1.913856	-1.067326
O	-1.406388	-0.752863	1.851202
H	-1.814247	-0.429353	1.024965
H	-2.113411	-0.830516	2.493176
O	-2.000851	0.057189	-0.696847
H	-1.429344	0.886181	-0.733810
H	-2.831270	0.267681	-1.126485

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	0.977989
O1	H2	0.973800
H4	O11	0.986338
O5	H6	0.962469
O5	H9	0.972768
O7	H8	0.963304
O7	H10	0.970549
O11	H12	0.957740
O13	H15	0.986114
O13	H14	0.958173
O16	H17	0.976563
O16	H18	0.958145
O19	H20	1.007578
O19	H21	0.958380

Total SCF energy

	Value	Units
Total Energy	-533.96447332	Eh
Nuclear Repulsion	387.30141755	Eh
Electronic Energy	-921.26589087	Eh
One Electron Energy	-1507.81135979	Eh
Two Electron Energy	586.54546892	Eh
Potential Energy	-1064.73796501	Eh
Kinetic Energy	530.77349169	Eh
Virial Ratio	2.00601195

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50281	-0.01821	-0.52102
y	-0.36063	-0.05356	-0.41420
z	-0.58794	0.01650	-0.57144
μ [Debye]			2.22978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96447332	Eh
Dispersion correction	-0.00713457	Eh
Final Single Point Energy	-533.91388753	Eh
Nuclear Repulsion	387.30141755	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges