/7H2O/7H2O-solo/gas CONF33

Title:	/7H2O/7H2O-solo/gas CONF33_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496245
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 CONF33_orca
O	1.114926	1.198811	-1.547638
H	1.587868	1.129246	-0.699584
H	0.752831	0.313872	-1.713680
H	1.122027	2.048551	1.280329
O	-0.178404	-0.765635	1.918435
H	-0.925978	-0.445542	1.330180
O	-1.980701	0.035550	0.224436
H	-1.747659	0.970388	0.026813
H	-0.530481	-0.837352	2.807084
H	-1.702705	-0.451855	-0.564573
O	1.703248	1.285952	1.219560
H	1.170698	0.551285	1.562047
O	-0.265162	-1.323529	-1.723519
H	0.131455	-1.933910	-1.059612
H	-0.306808	-1.801527	-2.552384
O	0.675094	-2.795745	0.314345
H	0.159946	-3.575470	0.526411
H	0.467662	-2.143121	1.014851
O	-0.911805	2.444079	-0.383756
H	-1.327766	3.127015	-0.910772
H	-0.170089	2.074572	-0.927538

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	0.973503
O1	H3	0.970464
H4	O11	0.960764
O5	H6	1.003678
O5	H9	0.958540
O7	H8	0.983507
O7	H10	0.968184
O11	H12	0.969867
O13	H15	0.957723
O13	H14	0.985212
O16	H18	0.979620
O16	H17	0.958290
O19	H21	0.991149
O19	H20	0.957690

Total SCF energy

	Value	Units
Total Energy	-533.96751070	Eh
Nuclear Repulsion	394.66280114	Eh
Electronic Energy	-928.63031184	Eh
One Electron Energy	-1522.48722181	Eh
Two Electron Energy	593.85690997	Eh
Potential Energy	-1064.73499052	Eh
Kinetic Energy	530.76747982	Eh
Virial Ratio	2.00602906

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35957	0.16785	-1.19172
y	-0.94291	-0.05959	-1.00250
z	0.06313	0.03646	0.09959
μ [Debye]			3.96644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9675107	Eh
Dispersion correction	-0.00753491	Eh
Final Single Point Energy	-533.91623062	Eh
Nuclear Repulsion	394.66280114	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF33_orca
O	1.114814	1.199050	-1.547153
H	1.582430	1.131225	-0.695738
H	0.750571	0.314526	-1.710859
H	1.124568	2.048732	1.281291
O	-0.177001	-0.764477	1.918442
H	-0.925351	-0.444320	1.330629
O	-1.977233	0.033616	0.223417
H	-1.743136	0.969152	0.032674
H	-0.527370	-0.835037	2.808101
H	-1.697193	-0.448641	-0.567701
O	1.704807	1.285646	1.220644
H	1.169993	0.551626	1.561442
O	-0.262339	-1.323746	-1.725022
H	0.123734	-1.942409	-1.062103
H	-0.303684	-1.797312	-2.557039
O	0.672936	-2.794947	0.315008
H	0.154782	-3.573866	0.523977
H	0.469357	-2.146007	1.020083
O	-0.914409	2.444378	-0.385510
H	-1.332621	3.122866	-0.916720
H	-0.169458	2.075583	-0.926456

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	0.973741
O1	H3	0.970492
H4	O11	0.960550
O5	H6	1.004018
O5	H9	0.958765
O7	H8	0.983063
O7	H10	0.967916
O11	H12	0.970028
O13	H15	0.958241
O13	H14	0.985524
O16	H18	0.979642
O16	H17	0.958575
O19	H21	0.991758
O19	H20	0.957826

Total SCF energy

	Value	Units
Total Energy	-533.96754807	Eh
Nuclear Repulsion	394.69636406	Eh
Electronic Energy	-928.66391213	Eh
One Electron Energy	-1522.55149003	Eh
Two Electron Energy	593.88757790	Eh
Potential Energy	-1064.73344813	Eh
Kinetic Energy	530.76590006	Eh
Virial Ratio	2.00603213

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37051	0.17031	-1.20019
y	-0.94300	-0.06191	-1.00491
z	0.06820	0.03595	0.10415
μ [Debye]			3.98758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96754807	Eh
Dispersion correction	-0.00753692	Eh
Final Single Point Energy	-533.91622821	Eh
Nuclear Repulsion	394.69636406	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF33_orca
O	1.113031	1.198483	-1.544472
H	1.581909	1.130706	-0.693545
H	0.749543	0.313380	-1.707389
H	1.127176	2.049905	1.284863
O	-0.174242	-0.762925	1.919245
H	-0.924133	-0.447154	1.330454
O	-1.973006	0.033571	0.223923
H	-1.740585	0.969140	0.032510
H	-0.523477	-0.831992	2.809553
H	-1.693982	-0.448178	-0.567777
O	1.704868	1.285390	1.218840
H	1.169695	0.552112	1.561095
O	-0.265616	-1.324581	-1.725191
H	0.130213	-1.939147	-1.063998
H	-0.298671	-1.795627	-2.559297
O	0.668308	-2.797376	0.314083
H	0.144586	-3.572672	0.523153
H	0.469525	-2.147306	1.019624
O	-0.915466	2.446316	-0.385552
H	-1.338610	3.118913	-0.920570
H	-0.172866	2.074687	-0.928173

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	0.973918
O1	H3	0.970604
H4	O11	0.960505
O5	H6	1.004352
O5	H9	0.958845
O7	H8	0.982826
O7	H10	0.967846
O11	H12	0.970178
O13	H15	0.958493
O13	H14	0.985671
O16	H18	0.979742
O16	H17	0.958686
O19	H21	0.991968
O19	H20	0.957957

Total SCF energy

	Value	Units
Total Energy	-533.96761621	Eh
Nuclear Repulsion	394.78009320	Eh
Electronic Energy	-928.74770940	Eh
One Electron Energy	-1522.72119873	Eh
Two Electron Energy	593.97348932	Eh
Potential Energy	-1064.73196262	Eh
Kinetic Energy	530.76434641	Eh
Virial Ratio	2.00603520

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36127	0.16895	-1.19232
y	-0.94139	-0.06296	-1.00435
z	0.06555	0.03654	0.10209
μ [Debye]			3.97104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96761621	Eh
Dispersion correction	-0.00754091	Eh
Final Single Point Energy	-533.91624101	Eh
Nuclear Repulsion	394.7800932	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF33_orca
O	1.110125	1.199199	-1.540345
H	1.581281	1.131473	-0.690455
H	0.749328	0.313103	-1.703968
H	1.131216	2.051251	1.288961
O	-0.169775	-0.762831	1.920799
H	-0.917361	-0.442452	1.331049
O	-1.967716	0.032055	0.225421
H	-1.740659	0.967724	0.026743
H	-0.519056	-0.828130	2.811219
H	-1.690445	-0.453557	-0.564842
O	1.705337	1.284310	1.217340
H	1.169202	0.551916	1.560525
O	-0.263556	-1.323912	-1.726711
H	0.129320	-1.938105	-1.063348
H	-0.292592	-1.794098	-2.561099
O	0.663916	-2.803092	0.312734
H	0.130927	-3.571775	0.522675
H	0.467646	-2.147634	1.013828
O	-0.919383	2.447274	-0.386821
H	-1.347034	3.113379	-0.926376
H	-0.172514	2.079556	-0.925997

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	0.974109
O1	H3	0.970625
H4	O11	0.960699
O5	H9	0.958702
O5	H6	1.004655
O7	H8	0.983110
O7	H10	0.968098
O11	H12	0.970370
O13	H15	0.958186
O13	H14	0.985716
O16	H18	0.979633
O16	H17	0.958658
O19	H21	0.991837
O19	H20	0.957967

Total SCF energy

	Value	Units
Total Energy	-533.96766661	Eh
Nuclear Repulsion	394.83985190	Eh
Electronic Energy	-928.80751851	Eh
One Electron Energy	-1522.83863382	Eh
Two Electron Energy	594.03111531	Eh
Potential Energy	-1064.73243624	Eh
Kinetic Energy	530.76476963	Eh
Virial Ratio	2.00603449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36394	0.16961	-1.19433
y	-0.92671	-0.06686	-0.99358
z	0.06166	0.03764	0.09930
μ [Debye]			3.95695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96766661	Eh
Dispersion correction	-0.00754462	Eh
Final Single Point Energy	-533.91624641	Eh
Nuclear Repulsion	394.8398519	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF33_orca
O	1.109766	1.201579	-1.537130
H	1.578011	1.133389	-0.685524
H	0.748781	0.315851	-1.702512
H	1.135308	2.052125	1.292601
O	-0.164996	-0.760325	1.920179
H	-0.914727	-0.444607	1.330336
O	-1.964012	0.031280	0.226068
H	-1.737201	0.967658	0.028391
H	-0.512873	-0.825074	2.811093
H	-1.686886	-0.453860	-0.564748
O	1.707780	1.284141	1.218722
H	1.170811	0.551425	1.560332
O	-0.259128	-1.323304	-1.727629
H	0.127925	-1.940518	-1.063861
H	-0.287643	-1.791586	-2.562799
O	0.658143	-2.807006	0.312769
H	0.117724	-3.570716	0.521818
H	0.466539	-2.150265	1.013771
O	-0.922902	2.448932	-0.389121
H	-1.354862	3.108286	-0.933553
H	-0.177348	2.078256	-0.927919

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	0.974236
O1	H3	0.970657
H4	O11	0.960719
O5	H9	0.958613
O5	H6	1.004833
O7	H8	0.983526
O7	H10	0.968271
O11	H12	0.970518
O13	H15	0.957920
O13	H14	0.985571
O16	H18	0.979502
O16	H17	0.958649
O19	H21	0.991743
O19	H20	0.957989

Total SCF energy

	Value	Units
Total Energy	-533.96769503	Eh
Nuclear Repulsion	394.85064453	Eh
Electronic Energy	-928.81833957	Eh
One Electron Energy	-1522.85395756	Eh
Two Electron Energy	594.03561800	Eh
Potential Energy	-1064.73302779	Eh
Kinetic Energy	530.76533276	Eh
Virial Ratio	2.00603348

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37818	0.17242	-1.20576
y	-0.93244	-0.06692	-0.99936
z	0.05802	0.03959	0.09761
μ [Debye]			3.98835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96769503	Eh
Dispersion correction	-0.00754627	Eh
Final Single Point Energy	-533.91625214	Eh
Nuclear Repulsion	394.85064453	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF33_orca
O	1.107459	1.205555	-1.532839
H	1.572325	1.140987	-0.678791
H	0.748620	0.318904	-1.697765
H	1.143960	2.053435	1.299395
O	-0.156352	-0.757967	1.917272
H	-0.907769	-0.441283	1.329787
O	-1.958737	0.028178	0.226618
H	-1.733265	0.966506	0.033810
H	-0.501024	-0.820746	2.809593
H	-1.681300	-0.452950	-0.566535
O	1.712560	1.283192	1.220577
H	1.174353	0.550672	1.561401
O	-0.254603	-1.323709	-1.728028
H	0.133572	-1.942399	-1.066865
H	-0.278904	-1.787731	-2.565647
O	0.644324	-2.814860	0.312797
H	0.091913	-3.570486	0.520196
H	0.465226	-2.158580	1.017376
O	-0.934024	2.448436	-0.396120
H	-1.369230	3.099252	-0.947961
H	-0.180890	2.081275	-0.927078

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	0.974509
O1	H3	0.970627
H4	O11	0.960621
O5	H9	0.958633
O5	H6	1.005015
O7	H8	0.984110
O7	H10	0.968270
O11	H12	0.970780
O13	H15	0.957869
O13	H14	0.985187
O16	H18	0.979393
O16	H17	0.958719
O19	H21	0.991935
O19	H20	0.957859

Total SCF energy

	Value	Units
Total Energy	-533.96772571	Eh
Nuclear Repulsion	394.86420166	Eh
Electronic Energy	-928.83192737	Eh
One Electron Energy	-1522.88105868	Eh
Two Electron Energy	594.04913131	Eh
Potential Energy	-1064.73391705	Eh
Kinetic Energy	530.76619134	Eh
Virial Ratio	2.00603191

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36812	0.17130	-1.19683
y	-0.91626	-0.07185	-0.98811
z	0.06689	0.03865	0.10554
μ [Debye]			3.95402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96772571	Eh
Dispersion correction	-0.00754665	Eh
Final Single Point Energy	-533.91625123	Eh
Nuclear Repulsion	394.86420166	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF33_orca
O	1.106874	1.208336	-1.530084
H	1.574812	1.143821	-0.677733
H	0.751205	0.320574	-1.695626
H	1.147825	2.055205	1.305544
O	-0.151895	-0.757032	1.916546
H	-0.903787	-0.441003	1.329091
O	-1.956390	0.028295	0.227486
H	-1.734919	0.966450	0.030236
H	-0.496303	-0.819175	2.809150
H	-1.680313	-0.454189	-0.565002
O	1.713994	1.284015	1.219295
H	1.176356	0.551035	1.560326
O	-0.250648	-1.322856	-1.728336
H	0.131286	-1.945334	-1.066738
H	-0.275393	-1.785755	-2.566877
O	0.639852	-2.819782	0.313805
H	0.080602	-3.570916	0.519821
H	0.463731	-2.161762	1.017452
O	-0.938307	2.448302	-0.397654
H	-1.376343	3.095334	-0.951708
H	-0.184022	2.082127	-0.927844

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	0.974490
O1	H3	0.970580
H4	O11	0.960583
O5	H9	0.958760
O5	H6	1.005146
O7	H8	0.983917
O7	H10	0.968012
O11	H12	0.970884
O13	H15	0.958143
O13	H14	0.985426
O16	H18	0.979351
O16	H17	0.958856
O19	H21	0.992034
O19	H20	0.957863

Total SCF energy

	Value	Units
Total Energy	-533.96772106	Eh
Nuclear Repulsion	394.83613622	Eh
Electronic Energy	-928.80385728	Eh
One Electron Energy	-1522.83258609	Eh
Two Electron Energy	594.02872881	Eh
Potential Energy	-1064.73379513	Eh
Kinetic Energy	530.76607407	Eh
Virial Ratio	2.00603212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37525	0.17405	-1.20119
y	-0.91738	-0.07014	-0.98752
z	0.06491	0.04044	0.10535
μ [Debye]			3.96159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96772106	Eh
Dispersion correction	-0.00754387	Eh
Final Single Point Energy	-533.91625731	Eh
Nuclear Repulsion	394.83613622	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF33_orca
O	1.107850	1.212400	-1.528781
H	1.574031	1.148835	-0.675419
H	0.753778	0.324040	-1.694218
H	1.151278	2.056506	1.309498
O	-0.147967	-0.757250	1.915886
H	-0.899295	-0.440652	1.327920
O	-1.956140	0.028535	0.229033
H	-1.736415	0.966337	0.028423
H	-0.493138	-0.818359	2.808285
H	-1.679607	-0.455305	-0.562278
O	1.718440	1.286625	1.222240
H	1.179551	0.551027	1.555913
O	-0.247181	-1.322267	-1.728539
H	0.131758	-1.944935	-1.065223
H	-0.271665	-1.786547	-2.566367
O	0.635494	-2.827378	0.314644
H	0.068614	-3.572625	0.520846
H	0.460515	-2.164162	1.013649
O	-0.942167	2.447937	-0.399565
H	-1.382324	3.091344	-0.956126
H	-0.187189	2.081595	-0.928716

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	0.974470
O1	H3	0.970526
H4	O11	0.960210
O5	H9	0.958777
O5	H6	1.005203
O7	H8	0.983868
O7	H10	0.967856
O11	H12	0.971001
O13	H15	0.958181
O13	H14	0.985545
O16	H18	0.979327
O16	H17	0.958783
O19	H21	0.992068
O19	H20	0.957847

Total SCF energy

	Value	Units
Total Energy	-533.96764076	Eh
Nuclear Repulsion	394.63080580	Eh
Electronic Energy	-928.59844656	Eh
One Electron Energy	-1522.40404951	Eh
Two Electron Energy	593.80560295	Eh
Potential Energy	-1064.73345458	Eh
Kinetic Energy	530.76581383	Eh
Virial Ratio	2.00603247

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38735	0.17651	-1.21084
y	-0.91568	-0.06798	-0.98366
z	0.05523	0.04264	0.09786
μ [Debye]			3.97310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96764076	Eh
Dispersion correction	-0.00753954	Eh
Final Single Point Energy	-533.91625619	Eh
Nuclear Repulsion	394.6308058	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF33_orca
O	1.107455	1.215111	-1.527959
H	1.574826	1.152206	-0.675214
H	0.755285	0.326031	-1.693517
H	1.155009	2.058148	1.313059
O	-0.145380	-0.757023	1.914043
H	-0.898065	-0.441538	1.327431
O	-1.955740	0.027563	0.229280
H	-1.736141	0.965961	0.030074
H	-0.488954	-0.817332	2.807082
H	-1.679447	-0.455063	-0.562999
O	1.719533	1.286616	1.220504
H	1.181682	0.552543	1.558892
O	-0.244430	-1.322055	-1.727952
H	0.132216	-1.946349	-1.065163
H	-0.269025	-1.785440	-2.566109
O	0.631171	-2.831564	0.315206
H	0.060184	-3.573674	0.520813
H	0.459329	-2.167607	1.014248
O	-0.945513	2.447807	-0.401578
H	-1.387185	3.088400	-0.960237
H	-0.188588	2.082967	-0.928832

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	0.974457
O1	H3	0.970513
H4	O11	0.960477
O5	H9	0.958749
O5	H6	1.005077
O7	H8	0.984123
O7	H10	0.967973
O11	H12	0.970903
O13	H15	0.958038
O13	H14	0.985340
O16	H18	0.979300
O16	H17	0.958659
O19	H21	0.991988
O19	H20	0.957880

Total SCF energy

	Value	Units
Total Energy	-533.96762763	Eh
Nuclear Repulsion	394.59191512	Eh
Electronic Energy	-928.55954275	Eh
One Electron Energy	-1522.33400988	Eh
Two Electron Energy	593.77446712	Eh
Potential Energy	-1064.73384298	Eh
Kinetic Energy	530.76621534	Eh
Virial Ratio	2.00603168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38427	0.17773	-1.20654
y	-0.91032	-0.06827	-0.97859
z	0.06363	0.04212	0.10574
μ [Debye]			3.95783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96762763	Eh
Dispersion correction	-0.00753588	Eh
Final Single Point Energy	-533.91625867	Eh
Nuclear Repulsion	394.59191512	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF33_orca
O	1.107455	1.215111	-1.527959
H	1.574826	1.152206	-0.675214
H	0.755285	0.326031	-1.693517
H	1.155009	2.058148	1.313059
O	-0.145380	-0.757023	1.914043
H	-0.898065	-0.441538	1.327431
O	-1.955740	0.027563	0.229280
H	-1.736141	0.965961	0.030074
H	-0.488954	-0.817332	2.807082
H	-1.679447	-0.455063	-0.562999
O	1.719533	1.286616	1.220504
H	1.181682	0.552543	1.558892
O	-0.244430	-1.322055	-1.727952
H	0.132216	-1.946349	-1.065163
H	-0.269025	-1.785440	-2.566109
O	0.631171	-2.831564	0.315206
H	0.060184	-3.573674	0.520813
H	0.459329	-2.167607	1.014248
O	-0.945513	2.447807	-0.401578
H	-1.387185	3.088400	-0.960237
H	-0.188588	2.082967	-0.928832

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	0.974457
O1	H3	0.970513
H4	O11	0.960477
O5	H9	0.958749
O5	H6	1.005077
O7	H8	0.984123
O7	H10	0.967973
O11	H12	0.970903
O13	H15	0.958038
O13	H14	0.985340
O16	H18	0.979300
O16	H17	0.958659
O19	H21	0.991988
O19	H20	0.957880

Total SCF energy

	Value	Units
Total Energy	-533.96762845	Eh
Nuclear Repulsion	394.59191512	Eh
Electronic Energy	-928.55954357	Eh
One Electron Energy	-1522.33392269	Eh
Two Electron Energy	593.77437912	Eh
Potential Energy	-1064.73388878	Eh
Kinetic Energy	530.76626033	Eh
Virial Ratio	2.00603160

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38427	0.17771	-1.20656
y	-0.91032	-0.06830	-0.97862
z	0.06363	0.04209	0.10571
μ [Debye]			3.95791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96762845	Eh
Dispersion correction	-0.00753588	Eh
Final Single Point Energy	-533.91625949	Eh
Nuclear Repulsion	394.59191512	Eh

Report data

This HTML file

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