/7H2O/7H2O-solo/gas CONF142

Title:	/7H2O/7H2O-solo/gas CONF142_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496189
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 CONF142_orca
O	0.963951	-0.113379	1.835402
H	0.832170	0.077812	2.764131
H	0.549949	0.630546	1.312922
H	2.554082	-0.211068	1.014642
O	-2.647134	1.453757	-0.053930
H	-2.790534	0.487730	-0.192550
O	-2.880146	-1.182722	-0.314337
H	-1.952141	-1.512521	-0.234169
H	-3.171655	1.680444	0.712430
H	-3.199805	-1.507988	-1.155693
O	3.232941	-0.134580	0.313592
H	3.590412	0.748398	0.412496
O	-0.316503	-1.907224	-0.125967
H	0.209755	-1.424017	-0.784585
H	0.030242	-1.585667	0.716239
O	1.382299	-0.199651	-1.652948
H	1.725184	-0.430692	-2.515915
H	2.153813	-0.194502	-1.043653
O	0.004936	1.717947	0.241105
H	0.348433	1.407906	-0.606182
H	-0.976910	1.690396	0.143943

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	0.998903
O1	H2	0.957318
H4	O11	0.978862
O5	H6	0.986401
O5	H9	0.955938
O7	H8	0.988123
O7	H10	0.957006
O11	H12	0.957715
O13	H14	0.971707
O13	H15	0.965889
O16	H18	0.983108
O16	H17	0.956902
O19	H21	0.987026
O19	H20	0.965407

Total SCF energy

	Value	Units
Total Energy	-533.96516390	Eh
Nuclear Repulsion	384.90670156	Eh
Electronic Energy	-918.87186546	Eh
One Electron Energy	-1503.12920692	Eh
Two Electron Energy	584.25734146	Eh
Potential Energy	-1064.76357295	Eh
Kinetic Energy	530.79840904	Eh
Virial Ratio	2.00596602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35151	0.04333	0.39485
y	0.48983	-0.09099	0.39884
z	0.04846	-0.00281	0.04565
μ [Debye]			1.43123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9651639	Eh
Dispersion correction	-0.00715149	Eh
Final Single Point Energy	-533.91538193	Eh
Nuclear Repulsion	384.90670156	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF142_orca
O	0.967118	-0.111527	1.834388
H	0.834548	0.080679	2.763454
H	0.541533	0.625830	1.310801
H	2.553893	-0.211032	1.015369
O	-2.646925	1.454360	-0.057181
H	-2.791102	0.486698	-0.189278
O	-2.876604	-1.182891	-0.313336
H	-1.947513	-1.510255	-0.233290
H	-3.172795	1.688549	0.708503
H	-3.198143	-1.511188	-1.153909
O	3.231759	-0.133124	0.313368
H	3.592220	0.749858	0.413854
O	-0.312543	-1.909801	-0.128846
H	0.209223	-1.419089	-0.786119
H	0.028124	-1.584409	0.715251
O	1.383946	-0.192836	-1.653930
H	1.723342	-0.422763	-2.519905
H	2.151838	-0.216977	-1.038805
O	0.004771	1.719032	0.241030
H	0.344232	1.403499	-0.605122
H	-0.977575	1.688317	0.150674

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	0.999481
O1	H2	0.957957
H4	O11	0.978968
O5	H6	0.987222
O5	H9	0.957943
O7	H8	0.988324
O7	H10	0.957982
O11	H12	0.959003
O13	H14	0.972135
O13	H15	0.966661
O16	H18	0.984185
O16	H17	0.958107
O19	H21	0.986971
O19	H20	0.964763

Total SCF energy

	Value	Units
Total Energy	-533.96524013	Eh
Nuclear Repulsion	384.89424323	Eh
Electronic Energy	-918.85948336	Eh
One Electron Energy	-1503.10585359	Eh
Two Electron Energy	584.24637023	Eh
Potential Energy	-1064.74724866	Eh
Kinetic Energy	530.78200853	Eh
Virial Ratio	2.00599725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32361	0.04874	0.37235
y	0.46720	-0.08669	0.38051
z	0.06700	-0.00887	0.05813
μ [Debye]			1.36124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96524013	Eh
Dispersion correction	-0.00715525	Eh
Final Single Point Energy	-533.91540276	Eh
Nuclear Repulsion	384.89424323	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF142_orca
O	0.963367	-0.113336	1.833214
H	0.835781	0.080538	2.762944
H	0.547073	0.630867	1.311484
H	2.550348	-0.210348	1.016987
O	-2.648047	1.454614	-0.058490
H	-2.792788	0.486181	-0.187657
O	-2.874194	-1.182662	-0.311721
H	-1.944726	-1.509478	-0.233312
H	-3.175315	1.693327	0.705909
H	-3.198281	-1.512713	-1.151103
O	3.228876	-0.137662	0.314926
H	3.593754	0.744523	0.412400
O	-0.311133	-1.911630	-0.129026
H	0.209405	-1.420487	-0.787139
H	0.029595	-1.585372	0.715061
O	1.384228	-0.200292	-1.653333
H	1.724859	-0.417255	-2.522767
H	2.153563	-0.207273	-1.039872
O	0.002407	1.718442	0.241907
H	0.344136	1.403861	-0.603358
H	-0.979559	1.687076	0.149910

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	0.999670
O1	H2	0.958261
H4	O11	0.979067
O5	H6	0.987672
O5	H9	0.958802
O7	H8	0.988366
O7	H10	0.958399
O11	H12	0.959629
O13	H14	0.972262
O13	H15	0.966966
O16	H18	0.984002
O16	H17	0.958654
O19	H21	0.986765
O19	H20	0.964475

Total SCF energy

	Value	Units
Total Energy	-533.96530520	Eh
Nuclear Repulsion	384.94899901	Eh
Electronic Energy	-918.91430420	Eh
One Electron Energy	-1503.22711765	Eh
Two Electron Energy	584.31281345	Eh
Potential Energy	-1064.74230915	Eh
Kinetic Energy	530.77700395	Eh
Virial Ratio	2.00600686

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33864	0.04645	0.38509
y	0.50649	-0.09425	0.41225
z	0.06204	-0.00645	0.05559
μ [Debye]			1.44084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9653052	Eh
Dispersion correction	-0.0071549	Eh
Final Single Point Energy	-533.91543398	Eh
Nuclear Repulsion	384.94899901	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF142_orca
O	0.963544	-0.112682	1.833662
H	0.836579	0.082145	2.763160
H	0.543482	0.629312	1.311433
H	2.547793	-0.211215	1.016410
O	-2.648681	1.455287	-0.058814
H	-2.793035	0.486773	-0.188301
O	-2.872121	-1.181317	-0.309554
H	-1.942714	-1.508980	-0.233165
H	-3.177701	1.695161	0.703453
H	-3.198881	-1.513002	-1.147026
O	3.227585	-0.140244	0.315135
H	3.594308	0.740905	0.412218
O	-0.310632	-1.910484	-0.129714
H	0.213976	-1.424519	-0.788421
H	0.033329	-1.587164	0.714019
O	1.383693	-0.199070	-1.651705
H	1.722253	-0.411925	-2.522618
H	2.154189	-0.206207	-1.039536
O	0.001073	1.716735	0.242458
H	0.345914	1.403537	-0.602225
H	-0.980608	1.687874	0.146092

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	0.999865
O1	H2	0.958146
H4	O11	0.979255
O5	H6	0.987737
O5	H9	0.958359
O7	H8	0.988431
O7	H10	0.958200
O11	H12	0.959341
O13	H14	0.972250
O13	H15	0.966815
O16	H18	0.984107
O16	H17	0.958342
O19	H21	0.986822
O19	H20	0.964623

Total SCF energy

	Value	Units
Total Energy	-533.96535515	Eh
Nuclear Repulsion	385.06661872	Eh
Electronic Energy	-919.03197387	Eh
One Electron Energy	-1503.46851019	Eh
Two Electron Energy	584.43653632	Eh
Potential Energy	-1064.74440313	Eh
Kinetic Energy	530.77904798	Eh
Virial Ratio	2.00600308

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34124	0.04580	0.38703
y	0.50462	-0.09432	0.41030
z	0.05207	-0.00501	0.04706
μ [Debye]			1.43865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96535515	Eh
Dispersion correction	-0.00715695	Eh
Final Single Point Energy	-533.91544432	Eh
Nuclear Repulsion	385.06661872	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF142_orca
O	0.962823	-0.111675	1.833049
H	0.838749	0.084849	2.762469
H	0.541502	0.630352	1.310899
H	2.541705	-0.212893	1.016143
O	-2.650611	1.457109	-0.063169
H	-2.792433	0.487428	-0.188337
O	-2.865999	-1.179109	-0.304028
H	-1.935980	-1.506869	-0.230901
H	-3.182300	1.701727	0.695032
H	-3.197735	-1.515219	-1.137481
O	3.223680	-0.146359	0.315873
H	3.596396	0.731878	0.412795
O	-0.306349	-1.912285	-0.132830
H	0.217742	-1.425048	-0.791234
H	0.037300	-1.589930	0.711230
O	1.383527	-0.194829	-1.649233
H	1.718397	-0.398159	-2.523368
H	2.155108	-0.208477	-1.037855
O	-0.001828	1.714216	0.242566
H	0.343503	1.397614	-0.600917
H	-0.983855	1.686589	0.146251

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	1.000378
O1	H2	0.958038
H4	O11	0.979742
O5	H6	0.987958
O5	H9	0.957810
O7	H8	0.988792
O7	H10	0.957947
O11	H12	0.958964
O13	H14	0.972403
O13	H15	0.966667
O16	H18	0.984534
O16	H17	0.957911
O19	H21	0.987126
O19	H20	0.964860

Total SCF energy

	Value	Units
Total Energy	-533.96547506	Eh
Nuclear Repulsion	385.29453177	Eh
Electronic Energy	-919.26000683	Eh
One Electron Energy	-1503.92702469	Eh
Two Electron Energy	584.66701785	Eh
Potential Energy	-1064.74655321	Eh
Kinetic Energy	530.78107815	Eh
Virial Ratio	2.00599945

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33928	0.04584	0.38512
y	0.50750	-0.09603	0.41146
z	0.05017	-0.00523	0.04493
μ [Debye]			1.43704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96547506	Eh
Dispersion correction	-0.00716438	Eh
Final Single Point Energy	-533.91545914	Eh
Nuclear Repulsion	385.29453177	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF142_orca
O	0.964069	-0.109439	1.832288
H	0.842321	0.088778	2.761700
H	0.532984	0.627252	1.309061
H	2.534967	-0.216051	1.016960
O	-2.652711	1.459554	-0.071217
H	-2.792054	0.488161	-0.187149
O	-2.856872	-1.176666	-0.295202
H	-1.926134	-1.504476	-0.227697
H	-3.188744	1.712572	0.681373
H	-3.196873	-1.520039	-1.122530
O	3.217882	-0.156473	0.316303
H	3.602167	0.716831	0.414556
O	-0.299823	-1.916456	-0.136556
H	0.220919	-1.424091	-0.793942
H	0.042064	-1.594453	0.708332
O	1.381786	-0.190789	-1.646578
H	1.715393	-0.376875	-2.525292
H	2.154887	-0.204428	-1.036587
O	-0.005807	1.710622	0.243129
H	0.340847	1.391125	-0.598877
H	-0.987922	1.686231	0.144862

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	1.001157
O1	H2	0.958081
H4	O11	0.980226
O5	H6	0.988160
O5	H9	0.957988
O7	H8	0.989085
O7	H10	0.958111
O11	H12	0.959160
O13	H14	0.972498
O13	H15	0.966648
O16	H18	0.984866
O16	H17	0.958154
O19	H21	0.987320
O19	H20	0.964998

Total SCF energy

	Value	Units
Total Energy	-533.96560958	Eh
Nuclear Repulsion	385.57379085	Eh
Electronic Energy	-919.53940043	Eh
One Electron Energy	-1504.49326306	Eh
Two Electron Energy	584.95386263	Eh
Potential Energy	-1064.74598536	Eh
Kinetic Energy	530.78037578	Eh
Virial Ratio	2.00600104

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33109	0.04654	0.37764
y	0.52425	-0.10024	0.42401
z	0.05030	-0.00654	0.04376
μ [Debye]			1.44750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96560958	Eh
Dispersion correction	-0.00717328	Eh
Final Single Point Energy	-533.91546533	Eh
Nuclear Repulsion	385.57379085	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF142_orca
O	0.962159	-0.110100	1.831614
H	0.843076	0.088005	2.761460
H	0.537921	0.631170	1.309507
H	2.532806	-0.217747	1.016608
O	-2.653572	1.460542	-0.075177
H	-2.792004	0.488791	-0.188142
O	-2.854856	-1.176383	-0.291544
H	-1.924078	-1.504206	-0.225702
H	-3.190811	1.714909	0.676300
H	-3.197223	-1.522536	-1.116795
O	3.216410	-0.159766	0.316362
H	3.604846	0.711534	0.417262
O	-0.298241	-1.916802	-0.138029
H	0.222761	-1.423384	-0.794376
H	0.044997	-1.598048	0.707547
O	1.379857	-0.184313	-1.646255
H	1.714042	-0.369706	-2.524710
H	2.152242	-0.205424	-1.035167
O	-0.007362	1.709065	0.242433
H	0.339668	1.389454	-0.599387
H	-0.989298	1.685828	0.143117

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	1.001027
O1	H2	0.958144
H4	O11	0.980317
O5	H6	0.988041
O5	H9	0.958147
O7	H8	0.989015
O7	H10	0.958163
O11	H12	0.959285
O13	H14	0.972469
O13	H15	0.966652
O16	H18	0.985116
O16	H17	0.957984
O19	H21	0.987219
O19	H20	0.965009

Total SCF energy

	Value	Units
Total Energy	-533.96566711	Eh
Nuclear Repulsion	385.66516022	Eh
Electronic Energy	-919.63082733	Eh
One Electron Energy	-1504.68032319	Eh
Two Electron Energy	585.04949585	Eh
Potential Energy	-1064.74610834	Eh
Kinetic Energy	530.78044123	Eh
Virial Ratio	2.00600102

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34140	0.04477	0.38617
y	0.51952	-0.10028	0.41924
z	0.05720	-0.00803	0.04917
μ [Debye]			1.45418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96566711	Eh
Dispersion correction	-0.00717563	Eh
Final Single Point Energy	-533.9154735	Eh
Nuclear Repulsion	385.66516022	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF142_orca
O	0.963116	-0.110282	1.832394
H	0.841227	0.086435	2.761993
H	0.538970	0.630380	1.309825
H	2.536122	-0.218690	1.015435
O	-2.653193	1.460620	-0.074845
H	-2.790747	0.489406	-0.191685
O	-2.858938	-1.178004	-0.292623
H	-1.928405	-1.505584	-0.224161
H	-3.188316	1.709366	0.679440
H	-3.197518	-1.522116	-1.119817
O	3.219843	-0.157592	0.315901
H	3.604030	0.714937	0.418006
O	-0.300269	-1.916221	-0.136641
H	0.219708	-1.423031	-0.793878
H	0.043573	-1.596274	0.708168
O	1.379561	-0.183888	-1.647182
H	1.715385	-0.376370	-2.523077
H	2.151728	-0.202368	-1.036297
O	-0.005539	1.711182	0.242281
H	0.340505	1.392933	-0.600487
H	-0.987503	1.686044	0.144184

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	1.000779
O1	H2	0.957971
H4	O11	0.980079
O5	H6	0.987841
O5	H9	0.957694
O7	H8	0.988882
O7	H10	0.957757
O11	H12	0.958818
O13	H14	0.972406
O13	H15	0.966590
O16	H18	0.984766
O16	H17	0.957611
O19	H21	0.987172
O19	H20	0.965032

Total SCF energy

	Value	Units
Total Energy	-533.96559003	Eh
Nuclear Repulsion	385.49490748	Eh
Electronic Energy	-919.46049751	Eh
One Electron Energy	-1504.32781937	Eh
Two Electron Energy	584.86732186	Eh
Potential Energy	-1064.74878979	Eh
Kinetic Energy	530.78319976	Eh
Virial Ratio	2.00599565

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34093	0.04469	0.38563
y	0.51060	-0.09804	0.41256
z	0.05750	-0.00795	0.04955
μ [Debye]			1.44092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96559003	Eh
Dispersion correction	-0.00717137	Eh
Final Single Point Energy	-533.91547453	Eh
Nuclear Repulsion	385.49490748	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF142_orca
O	0.963026	-0.110320	1.832057
H	0.841712	0.086449	2.761768
H	0.537342	0.629718	1.309703
H	2.535713	-0.219879	1.016100
O	-2.653612	1.460938	-0.077770
H	-2.791455	0.489362	-0.191893
O	-2.857706	-1.178459	-0.289955
H	-1.927023	-1.505967	-0.223241
H	-3.189757	1.712098	0.675299
H	-3.198731	-1.525070	-1.115321
O	3.219118	-0.160292	0.316056
H	3.606786	0.710784	0.419098
O	-0.298878	-1.916988	-0.136995
H	0.219873	-1.422890	-0.794526
H	0.045189	-1.596890	0.707697
O	1.378992	-0.181655	-1.646676
H	1.714313	-0.370266	-2.524031
H	2.151600	-0.201704	-1.036334
O	-0.006217	1.711351	0.242720
H	0.341055	1.393865	-0.599840
H	-0.988004	1.686691	0.143010

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	1.000858
O1	H2	0.958018
H4	O11	0.980130
O5	H6	0.987919
O5	H9	0.957938
O7	H8	0.988880
O7	H10	0.957949
O11	H12	0.958998
O13	H14	0.972411
O13	H15	0.966618
O16	H18	0.984806
O16	H17	0.958001
O19	H21	0.987145
O19	H20	0.965040

Total SCF energy

	Value	Units
Total Energy	-533.96560814	Eh
Nuclear Repulsion	385.50254016	Eh
Electronic Energy	-919.46814830	Eh
One Electron Energy	-1504.34786636	Eh
Two Electron Energy	584.87971806	Eh
Potential Energy	-1064.74596399	Eh
Kinetic Energy	530.78035585	Eh
Virial Ratio	2.00600107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34057	0.04493	0.38550
y	0.51369	-0.09868	0.41501
z	0.05711	-0.00785	0.04926
μ [Debye]			1.44519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96560814	Eh
Dispersion correction	-0.00717087	Eh
Final Single Point Energy	-533.91547859	Eh
Nuclear Repulsion	385.50254016	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF142_orca
O	0.963026	-0.110320	1.832057
H	0.841712	0.086449	2.761768
H	0.537342	0.629718	1.309703
H	2.535713	-0.219879	1.016100
O	-2.653612	1.460938	-0.077770
H	-2.791455	0.489362	-0.191893
O	-2.857706	-1.178459	-0.289955
H	-1.927023	-1.505967	-0.223241
H	-3.189757	1.712098	0.675299
H	-3.198731	-1.525070	-1.115321
O	3.219118	-0.160292	0.316056
H	3.606786	0.710784	0.419098
O	-0.298878	-1.916988	-0.136995
H	0.219873	-1.422890	-0.794526
H	0.045189	-1.596890	0.707697
O	1.378992	-0.181655	-1.646676
H	1.714313	-0.370266	-2.524031
H	2.151600	-0.201704	-1.036334
O	-0.006217	1.711351	0.242720
H	0.341055	1.393865	-0.599840
H	-0.988004	1.686691	0.143010

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	1.000858
O1	H2	0.958018
H4	O11	0.980130
O5	H6	0.987919
O5	H9	0.957938
O7	H8	0.988880
O7	H10	0.957949
O11	H12	0.958998
O13	H14	0.972411
O13	H15	0.966618
O16	H18	0.984806
O16	H17	0.958001
O19	H21	0.987145
O19	H20	0.965040

Total SCF energy

	Value	Units
Total Energy	-533.96562204	Eh
Nuclear Repulsion	385.50254016	Eh
Electronic Energy	-919.46816220	Eh
One Electron Energy	-1504.34874624	Eh
Two Electron Energy	584.88058405	Eh
Potential Energy	-1064.74686176	Eh
Kinetic Energy	530.78123972	Eh
Virial Ratio	2.00599943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34057	0.04493	0.38551
y	0.51369	-0.09868	0.41502
z	0.05711	-0.00783	0.04928
μ [Debye]			1.44522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96562204	Eh
Dispersion correction	-0.00717087	Eh
Final Single Point Energy	-533.91549249	Eh
Nuclear Repulsion	385.50254016	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