/7H2O/7H2O-solo/gas CONF58

Title:	/7H2O/7H2O-solo/gas CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496295
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 CONF58_orca
O	0.029619	1.308135	-1.647215
H	-0.163577	1.938127	-2.342991
H	-0.642101	1.442669	-0.949290
H	1.772328	1.231861	-0.582697
O	-1.748065	1.262372	0.432503
H	-2.125049	0.344006	0.313581
O	-2.446121	-1.202468	0.022723
H	-3.208480	-1.426343	-0.512972
H	-2.469191	1.833006	0.713519
H	-1.647755	-1.481812	-0.505531
O	2.352397	0.964078	0.142263
H	1.837695	1.158244	0.947785
O	-0.293622	-1.652194	-1.410023
H	0.457693	-1.788692	-0.793478
H	-0.140743	-0.771178	-1.776705
O	1.762940	-1.631423	0.369932
H	2.103985	-0.711998	0.248858
H	2.522094	-2.213650	0.315550
O	0.476662	0.859200	2.224587
H	-0.334032	1.044314	1.725216
H	0.542997	-0.099691	2.239194

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	0.958290
O1	H3	0.977960
H4	O11	0.966310
O5	H9	0.961569
O5	H6	0.999828
O7	H10	0.997233
O7	H8	0.958269
O11	H12	0.975441
O13	H15	0.966445
O13	H14	0.981445
O16	H18	0.958259
O16	H17	0.988085
O19	H21	0.961294
O19	H20	0.969981

Total SCF energy

	Value	Units
Total Energy	-533.96551090	Eh
Nuclear Repulsion	392.61477902	Eh
Electronic Energy	-926.58028992	Eh
One Electron Energy	-1518.42582840	Eh
Two Electron Energy	591.84553848	Eh
Potential Energy	-1064.72675642	Eh
Kinetic Energy	530.76124552	Eh
Virial Ratio	2.00603711

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46642	0.07266	-1.39376
y	0.56889	-0.01815	0.55074
z	-1.02339	0.12192	-0.90147
μ [Debye]			4.44526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9655109	Eh
Dispersion correction	-0.00739351	Eh
Final Single Point Energy	-533.91538537	Eh
Nuclear Repulsion	392.61477902	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF58_orca
O	0.032605	1.308175	-1.644080
H	-0.159085	1.939482	-2.338638
H	-0.641119	1.440359	-0.948191
H	1.764788	1.228340	-0.583189
O	-1.747569	1.261556	0.436131
H	-2.124352	0.343517	0.314624
O	-2.445496	-1.202572	0.022396
H	-3.208715	-1.426338	-0.512187
H	-2.466874	1.833019	0.710747
H	-1.648230	-1.483719	-0.507214
O	2.348931	0.963039	0.140143
H	1.836331	1.159721	0.946089
O	-0.292281	-1.650227	-1.408555
H	0.460097	-1.787006	-0.793233
H	-0.136689	-0.770580	-1.777597
O	1.760922	-1.631213	0.374478
H	2.100603	-0.712635	0.241228
H	2.519327	-2.213203	0.314008
O	0.476686	0.862022	2.221831
H	-0.335658	1.041292	1.723499
H	0.545453	-0.096464	2.242516

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	0.957969
O1	H3	0.977567
H4	O11	0.966859
O5	H9	0.958845
O5	H6	0.999762
O7	H10	0.997579
O7	H8	0.958308
O11	H12	0.975188
O13	H15	0.966530
O13	H14	0.981531
O16	H18	0.957887
O16	H17	0.988395
O19	H21	0.961172
O19	H20	0.969729

Total SCF energy

	Value	Units
Total Energy	-533.96565387	Eh
Nuclear Repulsion	392.85027027	Eh
Electronic Energy	-926.81592414	Eh
One Electron Energy	-1518.89465684	Eh
Two Electron Energy	592.07873270	Eh
Potential Energy	-1064.73498444	Eh
Kinetic Energy	530.76933057	Eh
Virial Ratio	2.00602206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46639	0.06893	-1.39746
y	0.56120	-0.01542	0.54577
z	-1.04231	0.12411	-0.91819
μ [Debye]			4.47086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96565387	Eh
Dispersion correction	-0.00740222	Eh
Final Single Point Energy	-533.91541426	Eh
Nuclear Repulsion	392.85027027	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF58_orca
O	0.036804	1.305150	-1.639929
H	-0.147396	1.946481	-2.326894
H	-0.634553	1.437270	-0.942579
H	1.743029	1.221634	-0.588113
O	-1.746519	1.257683	0.441526
H	-2.122679	0.339611	0.320298
O	-2.444451	-1.203984	0.020220
H	-3.207994	-1.426943	-0.514345
H	-2.462051	1.832783	0.706011
H	-1.647342	-1.485552	-0.510532
O	2.339646	0.960476	0.127970
H	1.833644	1.155880	0.938253
O	-0.290346	-1.647643	-1.409943
H	0.458959	-1.784260	-0.790434
H	-0.130676	-0.768312	-1.778139
O	1.757167	-1.631884	0.373281
H	2.098014	-0.711283	0.254431
H	2.515820	-2.212300	0.308410
O	0.476905	0.870140	2.217675
H	-0.337646	1.039215	1.719493
H	0.551338	-0.087586	2.248170

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	0.957683
O1	H3	0.976971
H4	O11	0.967952
O5	H9	0.955342
O5	H6	0.999524
O7	H10	0.998179
O7	H8	0.958368
O11	H12	0.975079
O13	H15	0.966585
O13	H14	0.981791
O16	H18	0.957416
O16	H17	0.988842
O19	H21	0.961098
O19	H20	0.969673

Total SCF energy

	Value	Units
Total Energy	-533.96593993	Eh
Nuclear Repulsion	393.32150787	Eh
Electronic Energy	-927.28744780	Eh
One Electron Energy	-1519.82577095	Eh
Two Electron Energy	592.53832315	Eh
Potential Energy	-1064.74530022	Eh
Kinetic Energy	530.77936029	Eh
Virial Ratio	2.00600359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45492	0.05894	-1.39598
y	0.56331	-0.01048	0.55283
z	-1.01346	0.11177	-0.90169
μ [Debye]			4.45172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96593993	Eh
Dispersion correction	-0.00742148	Eh
Final Single Point Energy	-533.91541644	Eh
Nuclear Repulsion	393.32150787	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF58_orca
O	0.038337	1.306176	-1.637991
H	-0.143574	1.949619	-2.323848
H	-0.635302	1.436062	-0.942176
H	1.743163	1.219317	-0.590396
O	-1.745454	1.255433	0.442464
H	-2.123458	0.338440	0.318719
O	-2.444290	-1.205008	0.019881
H	-3.207273	-1.427683	-0.515577
H	-2.461208	1.832833	0.706652
H	-1.646387	-1.484392	-0.510675
O	2.338093	0.959766	0.127623
H	1.830974	1.159191	0.936402
O	-0.289820	-1.649498	-1.409891
H	0.458634	-1.784577	-0.788769
H	-0.131600	-0.769842	-1.777815
O	1.756625	-1.632005	0.375092
H	2.095718	-0.711676	0.248885
H	2.515509	-2.212222	0.307437
O	0.477587	0.871030	2.218933
H	-0.336534	1.042427	1.720413
H	0.549936	-0.086815	2.249468

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	0.957868
O1	H3	0.977148
H4	O11	0.967915
O5	H9	0.956812
O5	H6	0.999538
O7	H10	0.998095
O7	H8	0.958354
O11	H12	0.975225
O13	H15	0.966538
O13	H14	0.981948
O16	H18	0.957671
O16	H17	0.988897
O19	H21	0.961059
O19	H20	0.969893

Total SCF energy

	Value	Units
Total Energy	-533.96598254	Eh
Nuclear Repulsion	393.34200602	Eh
Electronic Energy	-927.30798856	Eh
One Electron Energy	-1519.86860006	Eh
Two Electron Energy	592.56061150	Eh
Potential Energy	-1064.74186544	Eh
Kinetic Energy	530.77588291	Eh
Virial Ratio	2.00601026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45959	0.05938	-1.40021
y	0.57341	-0.01327	0.56014
z	-1.02672	0.11459	-0.91213
μ [Debye]			4.47986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96598254	Eh
Dispersion correction	-0.00742292	Eh
Final Single Point Energy	-533.91543853	Eh
Nuclear Repulsion	393.34200602	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF58_orca
O	0.038675	1.306924	-1.636429
H	-0.137630	1.956231	-2.318592
H	-0.635640	1.436056	-0.940653
H	1.741190	1.216194	-0.592878
O	-1.744879	1.253709	0.441233
H	-2.123071	0.336032	0.321117
O	-2.444248	-1.205802	0.018509
H	-3.206513	-1.427872	-0.518162
H	-2.461237	1.832322	0.707644
H	-1.645569	-1.484806	-0.510735
O	2.336406	0.958303	0.125469
H	1.830501	1.160192	0.934640
O	-0.289557	-1.652384	-1.408802
H	0.460585	-1.786089	-0.789089
H	-0.132102	-0.774227	-1.780431
O	1.755348	-1.632006	0.377066
H	2.092692	-0.711813	0.243805
H	2.514304	-2.212200	0.305870
O	0.477905	0.875059	2.219693
H	-0.337417	1.045529	1.722297
H	0.549934	-0.082770	2.253266

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	0.958139
O1	H3	0.977487
H4	O11	0.967891
O5	H9	0.958612
O5	H6	0.999794
O7	H10	0.997913
O7	H8	0.958321
O11	H12	0.975426
O13	H15	0.966468
O13	H14	0.982158
O16	H18	0.957971
O16	H17	0.989098
O19	H21	0.961120
O19	H20	0.970161

Total SCF energy

	Value	Units
Total Energy	-533.96599732	Eh
Nuclear Repulsion	393.35189397	Eh
Electronic Energy	-927.31789129	Eh
One Electron Energy	-1519.89600868	Eh
Two Electron Energy	592.57811739	Eh
Potential Energy	-1064.73616335	Eh
Kinetic Energy	530.77016603	Eh
Virial Ratio	2.00602112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45603	0.05790	-1.39812
y	0.57863	-0.01527	0.56336
z	-1.02828	0.11555	-0.91273
μ [Debye]			4.47905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96599732	Eh
Dispersion correction	-0.00742228	Eh
Final Single Point Energy	-533.91544482	Eh
Nuclear Repulsion	393.35189397	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF58_orca
O	0.040415	1.310125	-1.632422
H	-0.129519	1.966574	-2.309437
H	-0.637776	1.434032	-0.938905
H	1.735181	1.211359	-0.596430
O	-1.743384	1.251166	0.443606
H	-2.124378	0.335648	0.312657
O	-2.443354	-1.207024	0.017382
H	-3.205593	-1.429076	-0.519297
H	-2.460602	1.830271	0.709063
H	-1.644685	-1.486466	-0.511616
O	2.332736	0.955815	0.121023
H	1.829896	1.161131	0.931299
O	-0.289159	-1.656686	-1.408564
H	0.460336	-1.787823	-0.787100
H	-0.132249	-0.780036	-1.783555
O	1.753858	-1.632751	0.376643
H	2.090051	-0.711886	0.243567
H	2.513111	-2.212349	0.303041
O	0.479161	0.881317	2.221643
H	-0.335917	1.049552	1.722950
H	0.551547	-0.076303	2.259302

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	0.958203
O1	H3	0.977886
H4	O11	0.968046
O5	H6	1.000239
O5	H9	0.959287
O7	H8	0.958300
O7	H10	0.997897
O11	H12	0.975474
O13	H15	0.966310
O13	H14	0.982424
O16	H18	0.958027
O16	H17	0.989306
O19	H21	0.961090
O19	H20	0.970232

Total SCF energy

	Value	Units
Total Energy	-533.96601584	Eh
Nuclear Repulsion	393.38623165	Eh
Electronic Energy	-927.35224750	Eh
One Electron Energy	-1519.96667081	Eh
Two Electron Energy	592.61442332	Eh
Potential Energy	-1064.73475820	Eh
Kinetic Energy	530.76874235	Eh
Virial Ratio	2.00602385

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45758	0.05613	-1.40145
y	0.58324	-0.01780	0.56544
z	-1.03469	0.11638	-0.91832
μ [Debye]			4.49482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96601584	Eh
Dispersion correction	-0.00742264	Eh
Final Single Point Energy	-533.91544176	Eh
Nuclear Repulsion	393.38623165	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF58_orca
O	0.040275	1.311007	-1.631720
H	-0.124767	1.974610	-2.302919
H	-0.635860	1.434990	-0.936234
H	1.729905	1.208271	-0.598166
O	-1.743596	1.250441	0.442364
H	-2.121790	0.332945	0.316578
O	-2.443308	-1.207409	0.015158
H	-3.205382	-1.428214	-0.522287
H	-2.461341	1.827426	0.708632
H	-1.644402	-1.488042	-0.513132
O	2.329616	0.953844	0.118173
H	1.829634	1.162679	0.929141
O	-0.288620	-1.660418	-1.408899
H	0.458924	-1.789174	-0.784281
H	-0.131524	-0.784824	-1.785783
O	1.752992	-1.633788	0.375731
H	2.088285	-0.712342	0.243315
H	2.512586	-2.212589	0.301073
O	0.479830	0.886242	2.222547
H	-0.334160	1.052077	1.721378
H	0.552379	-0.071137	2.264193

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	0.958184
O1	H3	0.977871
H4	O11	0.968260
O5	H6	1.000326
O5	H9	0.958628
O7	H8	0.958310
O7	H10	0.998046
O11	H12	0.975327
O13	H15	0.966119
O13	H14	0.982623
O16	H18	0.957897
O16	H17	0.989453
O19	H21	0.961027
O19	H20	0.970181

Total SCF energy

	Value	Units
Total Energy	-533.96600936	Eh
Nuclear Repulsion	393.38892843	Eh
Electronic Energy	-927.35493779	Eh
One Electron Energy	-1519.96904381	Eh
Two Electron Energy	592.61410602	Eh
Potential Energy	-1064.73693267	Eh
Kinetic Energy	530.77092331	Eh
Virial Ratio	2.00601971

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44988	0.05408	-1.39580
y	0.58834	-0.01902	0.56933
z	-1.01981	0.11329	-0.90652
μ [Debye]			4.47110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96600936	Eh
Dispersion correction	-0.00742274	Eh
Final Single Point Energy	-533.91544757	Eh
Nuclear Repulsion	393.38892843	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF58_orca
O	0.040346	1.314113	-1.630024
H	-0.120274	1.982904	-2.296594
H	-0.636862	1.436408	-0.935433
H	1.724320	1.206432	-0.598941
O	-1.743456	1.249254	0.441661
H	-2.119609	0.330549	0.318589
O	-2.443751	-1.207908	0.013578
H	-3.205581	-1.426664	-0.525095
H	-2.462180	1.824237	0.708020
H	-1.644740	-1.490166	-0.513879
O	2.328112	0.951931	0.114274
H	1.832365	1.160491	0.927583
O	-0.288554	-1.664848	-1.407747
H	0.462153	-1.791693	-0.786397
H	-0.131398	-0.792039	-1.790642
O	1.751280	-1.634585	0.375827
H	2.086079	-0.712596	0.244683
H	2.510931	-2.212982	0.298859
O	0.480987	0.893052	2.222925
H	-0.334618	1.054736	1.723188
H	0.554129	-0.064022	2.270438

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	0.957808
O1	H3	0.977764
H4	O11	0.968510
O5	H6	1.000328
O5	H9	0.958184
O7	H8	0.958336
O7	H10	0.998148
O11	H12	0.975056
O13	H15	0.965972
O13	H14	0.982714
O16	H18	0.957881
O16	H17	0.989623
O19	H21	0.961040
O19	H20	0.970098

Total SCF energy

	Value	Units
Total Energy	-533.96595938	Eh
Nuclear Repulsion	393.34446729	Eh
Electronic Energy	-927.31042667	Eh
One Electron Energy	-1519.88219216	Eh
Two Electron Energy	592.57176549	Eh
Potential Energy	-1064.73908875	Eh
Kinetic Energy	530.77312937	Eh
Virial Ratio	2.00601543

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44432	0.05217	-1.39215
y	0.58563	-0.01998	0.56565
z	-1.01266	0.11251	-0.90015
μ [Debye]			4.45236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96595938	Eh
Dispersion correction	-0.00741852	Eh
Final Single Point Energy	-533.91544622	Eh
Nuclear Repulsion	393.34446729	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF58_orca
O	0.039704	1.314147	-1.630394
H	-0.119955	1.985507	-2.294806
H	-0.635655	1.437086	-0.934097
H	1.724304	1.205998	-0.599256
O	-1.743259	1.248643	0.442624
H	-2.120024	0.330599	0.316321
O	-2.443703	-1.208346	0.013018
H	-3.205433	-1.426810	-0.525907
H	-2.462621	1.823804	0.707560
H	-1.644660	-1.491403	-0.513895
O	2.327759	0.951551	0.114269
H	1.832092	1.161602	0.927244
O	-0.288558	-1.666362	-1.408309
H	0.460423	-1.792786	-0.784606
H	-0.130803	-0.793620	-1.790797
O	1.751171	-1.634959	0.375192
H	2.085546	-0.712908	0.243159
H	2.511043	-2.213070	0.298211
O	0.481481	0.894225	2.224335
H	-0.333390	1.056498	1.723638
H	0.554219	-0.062793	2.271372

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	0.957945
O1	H3	0.977780
H4	O11	0.968514
O5	H6	1.000354
O5	H9	0.958375
O7	H8	0.958332
O7	H10	0.998112
O11	H12	0.975057
O13	H15	0.965848
O13	H14	0.982833
O16	H18	0.957885
O16	H17	0.989655
O19	H21	0.960930
O19	H20	0.970075

Total SCF energy

	Value	Units
Total Energy	-533.96593532	Eh
Nuclear Repulsion	393.29261679	Eh
Electronic Energy	-927.25855211	Eh
One Electron Energy	-1519.77695835	Eh
Two Electron Energy	592.51840624	Eh
Potential Energy	-1064.73859761	Eh
Kinetic Energy	530.77266229	Eh
Virial Ratio	2.00601627

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44340	0.05251	-1.39089
y	0.59090	-0.02154	0.56935
z	-1.01325	0.11273	-0.90052
μ [Debye]			4.45335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96593532	Eh
Dispersion correction	-0.00741681	Eh
Final Single Point Energy	-533.91544696	Eh
Nuclear Repulsion	393.29261679	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF58_orca
O	0.039704	1.314147	-1.630394
H	-0.119955	1.985507	-2.294806
H	-0.635655	1.437086	-0.934097
H	1.724304	1.205998	-0.599256
O	-1.743259	1.248643	0.442624
H	-2.120024	0.330599	0.316321
O	-2.443703	-1.208346	0.013018
H	-3.205433	-1.426810	-0.525907
H	-2.462621	1.823804	0.707560
H	-1.644660	-1.491403	-0.513895
O	2.327759	0.951551	0.114269
H	1.832092	1.161602	0.927244
O	-0.288558	-1.666362	-1.408309
H	0.460423	-1.792786	-0.784606
H	-0.130803	-0.793620	-1.790797
O	1.751171	-1.634959	0.375192
H	2.085546	-0.712908	0.243159
H	2.511043	-2.213070	0.298211
O	0.481481	0.894225	2.224335
H	-0.333390	1.056498	1.723638
H	0.554219	-0.062793	2.271372

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	0.957945
O1	H3	0.977780
H4	O11	0.968514
O5	H6	1.000354
O5	H9	0.958375
O7	H8	0.958332
O7	H10	0.998112
O11	H12	0.975057
O13	H15	0.965848
O13	H14	0.982833
O16	H18	0.957885
O16	H17	0.989655
O19	H21	0.960930
O19	H20	0.970075

Total SCF energy

	Value	Units
Total Energy	-533.96593267	Eh
Nuclear Repulsion	393.29261679	Eh
Electronic Energy	-927.25854945	Eh
One Electron Energy	-1519.77682647	Eh
Two Electron Energy	592.51827702	Eh
Potential Energy	-1064.73843198	Eh
Kinetic Energy	530.77249931	Eh
Virial Ratio	2.00601658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44340	0.05251	-1.39089
y	0.59090	-0.02159	0.56931
z	-1.01325	0.11273	-0.90052
μ [Debye]			4.45333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96593267	Eh
Dispersion correction	-0.00741681	Eh
Final Single Point Energy	-533.91544431	Eh
Nuclear Repulsion	393.29261679	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