/15H2O/14H2O/gas CONF3

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF3_orca
O	1.932218	-3.274842	-0.237462
H	-1.030691	-3.190609	1.251644
H	2.709330	-1.619352	0.147354
O	-2.169837	2.242167	1.288059
H	-2.112768	1.290252	1.075568
O	-0.386381	-0.183327	-1.884859
H	-0.783865	-0.191185	-0.978150
H	-1.392273	2.395859	1.851619
H	-0.955225	0.426624	-2.408650
O	-1.803073	-3.046287	0.636959
H	-2.515807	-3.607119	0.946875
O	2.874558	-0.717784	0.470312
H	2.712581	-0.128893	-0.285420
O	1.178617	3.222590	-0.064308
H	1.539469	2.488237	-0.594644
H	0.325496	3.437870	-0.473813
O	-1.560983	3.474090	-0.912581
H	-1.856560	3.016849	-0.067924
H	-1.968112	4.342412	-0.912236
O	0.785901	-0.358578	2.054038
H	1.605942	-0.446624	1.498547
H	0.786519	0.552286	2.396642
O	0.359497	-3.235838	2.110740
H	1.029394	-3.375625	1.417831
H	0.520213	-2.333570	2.425854
O	-1.896050	1.747225	-3.003033
H	-1.795864	2.433238	-2.310320
H	-2.834063	1.554368	-3.044004
O	0.479062	2.411547	2.330026
H	0.850475	3.005311	2.984680
H	0.817329	2.721169	1.443556
O	-0.193207	-2.991632	-1.752639
H	-0.273580	-2.053618	-2.003547
H	-0.895571	-3.135598	-1.098923
O	1.939517	0.980807	-1.552666
H	2.364257	1.105936	-2.403205
H	1.068742	0.527714	-1.728858
O	-1.401580	-0.313333	0.576808
H	-1.788812	-1.206118	0.644905
H	1.168565	-3.179435	-0.872323
H	-0.575996	-0.347761	1.133628
H	2.452559	-4.020396	-0.540984

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	H42	0.958505
O1	H40	0.997656
H2	O10	0.997617
H3	O12	0.971816
O4	H5	0.977011
O4	H8	0.972536
O6	H9	0.984876
O6	H7	0.990039
O10	H11	0.958421
O12	H13	0.971679
O14	H16	0.970492
O14	H15	0.975061
O17	H19	0.959029
O17	H18	1.004928
O20	H21	0.994379
O20	H22	0.973166
O23	H24	0.973871
O23	H25	0.969131
O26	H27	0.980052
O26	H28	0.958510
O29	H31	0.998058
O29	H30	0.958684
O32	H33	0.974313
O32	H34	0.970250
O35	H36	0.958894
O35	H37	0.997289
O38	H39	0.975526
O38	H41	0.996405

Total SCF energy

	Value	Units
Total Energy	-1068.00222615	Eh
Nuclear Repulsion	1305.97681558	Eh
Electronic Energy	-2373.97904174	Eh
One Electron Energy	-4078.26147690	Eh
Two Electron Energy	1704.28243516	Eh
Potential Energy	-2129.42735897	Eh
Kinetic Energy	1061.42513282	Eh
Virial Ratio	2.00619647

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91962	0.06378	-0.85584
y	0.45664	-0.06247	0.39417
z	-0.51863	-0.02364	-0.54227
μ [Debye]			2.76330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00222615	Eh
Dispersion correction	-0.01903289	Eh
Final Single Point Energy	-1067.88195701	Eh
Nuclear Repulsion	1305.97681558	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF3_orca
O	1.932494	-3.274743	-0.237893
H	-1.031598	-3.189718	1.252488
H	2.709548	-1.619052	0.147159
O	-2.170127	2.242168	1.288105
H	-2.113424	1.290185	1.075818
O	-0.386227	-0.183408	-1.884818
H	-0.786250	-0.192922	-0.979297
H	-1.392767	2.395593	1.851919
H	-0.954796	0.426006	-2.409630
O	-1.803379	-3.046640	0.636816
H	-2.516613	-3.606468	0.947536
O	2.874544	-0.717478	0.470210
H	2.713279	-0.128677	-0.285757
O	1.178730	3.222584	-0.064129
H	1.540055	2.488947	-0.595020
H	0.325853	3.438058	-0.473941
O	-1.560613	3.473991	-0.912738
H	-1.856660	3.016121	-0.068493
H	-1.968243	4.342013	-0.912388
O	0.786005	-0.357989	2.053919
H	1.607386	-0.448307	1.500923
H	0.788142	0.552881	2.396884
O	0.359587	-3.236538	2.110853
H	1.028927	-3.375406	1.417230
H	0.519695	-2.334232	2.425987
O	-1.895765	1.746834	-3.002695
H	-1.796658	2.432845	-2.310070
H	-2.833530	1.554288	-3.045239
O	0.478549	2.412168	2.330389
H	0.850739	3.005239	2.984955
H	0.817804	2.721000	1.444067
O	-0.193374	-2.991774	-1.753243
H	-0.273406	-2.053538	-2.003449
H	-0.895153	-3.135759	-1.098869
O	1.940007	0.980342	-1.552699
H	2.364775	1.106002	-2.403055
H	1.067837	0.530345	-1.729723
O	-1.401236	-0.313144	0.577058
H	-1.789239	-1.205713	0.645501
H	1.168470	-3.179290	-0.872307
H	-0.576339	-0.347806	1.134755
H	2.452902	-4.019976	-0.541994

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	H42	0.958475
O1	H40	0.997660
H2	O10	0.997582
H3	O12	0.971813
O4	H5	0.977012
O4	H8	0.972478
O6	H9	0.984928
O6	H7	0.989988
O10	H11	0.958466
O12	H13	0.971689
O14	H16	0.970450
O14	H15	0.975000
O17	H19	0.958971
O17	H18	1.005007
O20	H21	0.994298
O20	H22	0.973300
O23	H24	0.973865
O23	H25	0.969072
O26	H27	0.979879
O26	H28	0.958273
O29	H31	0.998017
O29	H30	0.958496
O32	H33	0.974318
O32	H34	0.970274
O35	H36	0.958814
O35	H37	0.997254
O38	H39	0.975659
O38	H41	0.996335

Total SCF energy

	Value	Units
Total Energy	-1068.00221333	Eh
Nuclear Repulsion	1305.91046682	Eh
Electronic Energy	-2373.91268015	Eh
One Electron Energy	-4078.13423470	Eh
Two Electron Energy	1704.22155455	Eh
Potential Energy	-2129.42806623	Eh
Kinetic Energy	1061.42585290	Eh
Virial Ratio	2.00619578

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92197	0.06418	-0.85778
y	0.45773	-0.06195	0.39577
z	-0.51796	-0.02376	-0.54172
μ [Debye]			2.76798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00221333	Eh
Dispersion correction	-0.01902866	Eh
Final Single Point Energy	-1067.88197101	Eh
Nuclear Repulsion	1305.91046682	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF3_orca
O	1.932432	-3.274721	-0.237905
H	-1.031306	-3.191102	1.251487
H	2.709610	-1.618928	0.147078
O	-2.170297	2.242158	1.288235
H	-2.113349	1.290229	1.075832
O	-0.386478	-0.183544	-1.884781
H	-0.785063	-0.191838	-0.978614
H	-1.392827	2.395762	1.851854
H	-0.955076	0.426094	-2.409266
O	-1.803834	-3.046412	0.637187
H	-2.516944	-3.606445	0.947814
O	2.874921	-0.717459	0.470226
H	2.713192	-0.128502	-0.285561
O	1.178790	3.222847	-0.064106
H	1.540111	2.489005	-0.594678
H	0.325750	3.437906	-0.473794
O	-1.560871	3.473770	-0.912816
H	-1.856523	3.016425	-0.068154
H	-1.968227	4.341920	-0.912599
O	0.786340	-0.358222	2.054075
H	1.606823	-0.446788	1.499495
H	0.787369	0.552612	2.397139
O	0.359461	-3.236642	2.110858
H	1.028948	-3.375621	1.417387
H	0.519708	-2.334422	2.426104
O	-1.895739	1.746763	-3.002894
H	-1.796578	2.432630	-2.310141
H	-2.833543	1.554513	-3.045804
O	0.478763	2.412226	2.330594
H	0.850674	3.005439	2.985190
H	0.817660	2.721435	1.444289
O	-0.193505	-2.991802	-1.753228
H	-0.273372	-2.053555	-2.003474
H	-0.895404	-3.135719	-1.098968
O	1.939870	0.980761	-1.553053
H	2.364467	1.105749	-2.403590
H	1.068933	0.528032	-1.729194
O	-1.401330	-0.313095	0.577369
H	-1.789219	-1.205668	0.645855
H	1.168538	-3.179098	-0.872423
H	-0.575855	-0.347825	1.134281
H	2.452912	-4.019835	-0.542181

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	H42	0.958477
O1	H40	0.997643
H2	O10	0.997547
H3	O12	0.971802
O4	H5	0.976999
O4	H8	0.972481
O6	H9	0.984909
O6	H7	0.989989
O10	H11	0.958463
O12	H13	0.971720
O14	H16	0.970449
O14	H15	0.974979
O17	H19	0.958970
O17	H18	1.005002
O20	H21	0.994281
O20	H22	0.973300
O23	H24	0.973874
O23	H25	0.969051
O26	H27	0.979874
O26	H28	0.958268
O29	H31	0.997997
O29	H30	0.958496
O32	H33	0.974325
O32	H34	0.970273
O35	H36	0.958811
O35	H37	0.997256
O38	H39	0.975620
O38	H41	0.996376

Total SCF energy

	Value	Units
Total Energy	-1068.00220708	Eh
Nuclear Repulsion	1305.86594389	Eh
Electronic Energy	-2373.86815097	Eh
One Electron Energy	-4078.04142343	Eh
Two Electron Energy	1704.17327246	Eh
Potential Energy	-2129.42809481	Eh
Kinetic Energy	1061.42588773	Eh
Virial Ratio	2.00619574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92029	0.06386	-0.85643
y	0.45709	-0.06204	0.39505
z	-0.51953	-0.02364	-0.54316
μ [Debye]			2.76644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00220708	Eh
Dispersion correction	-0.01902828	Eh
Final Single Point Energy	-1067.88197912	Eh
Nuclear Repulsion	1305.86594389	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF3_orca
O	1.932433	-3.274407	-0.238270
H	-1.032372	-3.189796	1.253136
H	2.710124	-1.619036	0.147249
O	-2.170417	2.242079	1.288170
H	-2.113046	1.290089	1.076136
O	-0.386423	-0.183436	-1.884756
H	-0.783964	-0.191382	-0.978123
H	-1.393117	2.396195	1.851914
H	-0.955612	0.425971	-2.408835
O	-1.803627	-3.047252	0.636824
H	-2.517120	-3.606634	0.947687
O	2.875147	-0.717569	0.470513
H	2.713086	-0.128623	-0.285209
O	1.179043	3.222847	-0.064026
H	1.540123	2.488868	-0.594571
H	0.325945	3.438036	-0.473578
O	-1.560930	3.473580	-0.912818
H	-1.856613	3.016079	-0.068305
H	-1.968557	4.341631	-0.912507
O	0.786070	-0.358075	2.054042
H	1.606546	-0.447074	1.499462
H	0.787380	0.552842	2.396639
O	0.359540	-3.236734	2.110732
H	1.028953	-3.376151	1.417278
H	0.520667	-2.334795	2.426333
O	-1.895820	1.746673	-3.003346
H	-1.796021	2.432504	-2.310536
H	-2.833760	1.554535	-3.045870
O	0.478843	2.412522	2.330857
H	0.850864	3.005918	2.985349
H	0.817452	2.721630	1.444433
O	-0.193526	-2.991606	-1.753248
H	-0.273928	-2.053416	-2.003580
H	-0.895872	-3.136073	-1.099624
O	1.940376	0.980103	-1.553141
H	2.364707	1.105707	-2.403768
H	1.068396	0.529496	-1.729440
O	-1.401681	-0.313387	0.577262
H	-1.788959	-1.206139	0.645779
H	1.168567	-3.179329	-0.872838
H	-0.575857	-0.347571	1.133773
H	2.452879	-4.019780	-0.542022

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	H42	0.958494
O1	H40	0.997601
H2	O10	0.997494
H3	O12	0.971790
O4	H5	0.977003
O4	H8	0.972499
O6	H9	0.984892
O6	H7	0.989993
O10	H11	0.958445
O12	H13	0.971719
O14	H16	0.970472
O14	H15	0.974978
O17	H19	0.958996
O17	H18	1.004957
O20	H21	0.994314
O20	H22	0.973213
O23	H24	0.973873
O23	H25	0.969051
O26	H27	0.979954
O26	H28	0.958361
O29	H31	0.997974
O29	H30	0.958581
O32	H33	0.974336
O32	H34	0.970250
O35	H36	0.958853
O35	H37	0.997235
O38	H39	0.975543
O38	H41	0.996423

Total SCF energy

	Value	Units
Total Energy	-1068.00217274	Eh
Nuclear Repulsion	1305.82621817	Eh
Electronic Energy	-2373.82839091	Eh
One Electron Energy	-4077.96170873	Eh
Two Electron Energy	1704.13331782	Eh
Potential Energy	-2129.42729625	Eh
Kinetic Energy	1061.42512351	Eh
Virial Ratio	2.00619643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92156	0.06354	-0.85803
y	0.46032	-0.06231	0.39801
z	-0.51709	-0.02386	-0.54095
μ [Debye]			2.76956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00217274	Eh
Dispersion correction	-0.01902718	Eh
Final Single Point Energy	-1067.88196052	Eh
Nuclear Repulsion	1305.82621817	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF3_orca
O	1.932354	-3.274402	-0.238437
H	-1.031703	-3.191445	1.251886
H	2.710085	-1.618943	0.147267
O	-2.170439	2.242141	1.288214
H	-2.113284	1.290137	1.076141
O	-0.386246	-0.183288	-1.884707
H	-0.785268	-0.192219	-0.978756
H	-1.393239	2.396029	1.852135
H	-0.954999	0.426151	-2.409237
O	-1.804136	-3.046624	0.637624
H	-2.517230	-3.606714	0.948117
O	2.875170	-0.717454	0.470447
H	2.713422	-0.128623	-0.285416
O	1.179032	3.223007	-0.063935
H	1.540388	2.489274	-0.594610
H	0.326018	3.438169	-0.473667
O	-1.560882	3.473482	-0.912820
H	-1.856732	3.015918	-0.068410
H	-1.968591	4.341497	-0.912544
O	0.786083	-0.357771	2.053915
H	1.606994	-0.447538	1.500114
H	0.787944	0.553081	2.396657
O	0.359668	-3.236939	2.110826
H	1.029169	-3.375905	1.417382
H	0.520024	-2.334799	2.426228
O	-1.895724	1.746604	-3.003403
H	-1.796484	2.432435	-2.310522
H	-2.833591	1.554211	-3.046498
O	0.478785	2.412755	2.330968
H	0.850946	3.006023	2.985504
H	0.817632	2.721695	1.444609
O	-0.193864	-2.991615	-1.753281
H	-0.273997	-2.053391	-2.003582
H	-0.895899	-3.135765	-1.099273
O	1.940429	0.980312	-1.553040
H	2.364917	1.105523	-2.403654
H	1.068764	0.529129	-1.729242
O	-1.401491	-0.313155	0.577308
H	-1.789246	-1.205699	0.645864
H	1.168434	-3.179125	-0.872909
H	-0.576135	-0.347517	1.134451
H	2.452836	-4.019603	-0.542543

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	H42	0.958492
O1	H40	0.997600
H2	O10	0.997469
H3	O12	0.971793
O4	H5	0.977012
O4	H8	0.972486
O6	H9	0.984900
O6	H7	0.989972
O10	H11	0.958441
O12	H13	0.971706
O14	H16	0.970468
O14	H15	0.974966
O17	H19	0.958998
O17	H18	1.004948
O20	H21	0.994308
O20	H22	0.973204
O23	H24	0.973862
O23	H25	0.969045
O26	H27	0.979947
O26	H28	0.958367
O29	H31	0.997945
O29	H30	0.958587
O32	H33	0.974339
O32	H34	0.970236
O35	H36	0.958860
O35	H37	0.997203
O38	H39	0.975545
O38	H41	0.996394

Total SCF energy

	Value	Units
Total Energy	-1068.00218996	Eh
Nuclear Repulsion	1305.80777311	Eh
Electronic Energy	-2373.80996307	Eh
One Electron Energy	-4077.92834390	Eh
Two Electron Energy	1704.11838083	Eh
Potential Energy	-2129.42786337	Eh
Kinetic Energy	1061.42567341	Eh
Virial Ratio	2.00619593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92084	0.06357	-0.85727
y	0.45604	-0.06221	0.39383
z	-0.51928	-0.02363	-0.54291
μ [Debye]			2.76666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00218996	Eh
Dispersion correction	-0.01902574	Eh
Final Single Point Energy	-1067.88198777	Eh
Nuclear Repulsion	1305.80777311	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF3_orca
O	1.932402	-3.274557	-0.238452
H	-1.032398	-3.190139	1.252771
H	2.709732	-1.618663	0.147137
O	-2.170461	2.241996	1.288373
H	-2.113465	1.290071	1.075900
O	-0.386486	-0.183569	-1.884586
H	-0.785339	-0.191858	-0.978575
H	-1.393157	2.395620	1.852149
H	-0.954910	0.426022	-2.409308
O	-1.804093	-3.047154	0.637145
H	-2.517628	-3.606236	0.948510
O	2.875369	-0.717236	0.470231
H	2.713954	-0.128389	-0.285690
O	1.178912	3.223266	-0.064012
H	1.540477	2.489436	-0.594356
H	0.325868	3.437966	-0.473833
O	-1.561039	3.473201	-0.912952
H	-1.856684	3.016155	-0.068164
H	-1.968308	4.341400	-0.912859
O	0.786666	-0.358026	2.054055
H	1.607001	-0.445975	1.499223
H	0.787336	0.552631	2.397517
O	0.359623	-3.237218	2.110866
H	1.028660	-3.376034	1.416965
H	0.520153	-2.335132	2.426289
O	-1.895610	1.746476	-3.003345
H	-1.796652	2.432335	-2.310551
H	-2.833434	1.554392	-3.046929
O	0.478983	2.412634	2.330926
H	0.850577	3.005860	2.985721
H	0.817895	2.722124	1.444817
O	-0.193833	-2.991722	-1.753656
H	-0.273752	-2.053365	-2.003496
H	-0.895646	-3.135930	-1.099418
O	1.940059	0.980746	-1.553082
H	2.364853	1.105543	-2.403560
H	1.069491	0.527469	-1.729265
O	-1.401181	-0.313154	0.577752
H	-1.789242	-1.205669	0.645815
H	1.168433	-3.178632	-0.872811
H	-0.576013	-0.348074	1.135070
H	2.452791	-4.019568	-0.543140

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	H42	0.958478
O1	H40	0.997628
H2	O10	0.997473
H3	O12	0.971800
O4	H5	0.977013
O4	H8	0.972443
O6	H9	0.984906
O6	H7	0.989954
O10	H11	0.958464
O12	H13	0.971706
O14	H16	0.970429
O14	H15	0.974936
O17	H19	0.958977
O17	H18	1.004970
O20	H21	0.994245
O20	H22	0.973274
O23	H24	0.973848
O23	H25	0.969031
O26	H27	0.979877
O26	H28	0.958285
O29	H31	0.997915
O29	H30	0.958517
O32	H33	0.974331
O32	H34	0.970240
O35	H36	0.958821
O35	H37	0.997191
O38	H39	0.975606
O38	H41	0.996356

Total SCF energy

	Value	Units
Total Energy	-1068.00217051	Eh
Nuclear Repulsion	1305.78526214	Eh
Electronic Energy	-2373.78743265	Eh
One Electron Energy	-4077.88085897	Eh
Two Electron Energy	1704.09342631	Eh
Potential Energy	-2129.42801022	Eh
Kinetic Energy	1061.42583971	Eh
Virial Ratio	2.00619575

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92228	0.06384	-0.85844
y	0.45946	-0.06203	0.39742
z	-0.51822	-0.02366	-0.54188
μ [Debye]			2.77104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00217051	Eh
Dispersion correction	-0.01902518	Eh
Final Single Point Energy	-1067.88197441	Eh
Nuclear Repulsion	1305.78526214	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF3_orca
O	1.932425	-3.274251	-0.238563
H	-1.032073	-3.191271	1.251742
H	2.710058	-1.618601	0.147127
O	-2.170591	2.242025	1.288357
H	-2.113235	1.290049	1.076259
O	-0.386645	-0.183834	-1.884602
H	-0.784125	-0.191249	-0.977981
H	-1.393330	2.396167	1.852050
H	-0.955604	0.425589	-2.408929
O	-1.804499	-3.046717	0.637426
H	-2.517718	-3.606472	0.948299
O	2.875402	-0.717181	0.470377
H	2.713599	-0.128250	-0.285387
O	1.179063	3.223213	-0.063993
H	1.540303	2.489226	-0.594332
H	0.325968	3.438049	-0.473631
O	-1.561006	3.473098	-0.913067
H	-1.856695	3.015819	-0.068424
H	-1.968516	4.341183	-0.912905
O	0.786583	-0.358016	2.054325
H	1.606987	-0.446482	1.499658
H	0.787450	0.552815	2.397294
O	0.359446	-3.237170	2.110672
H	1.028850	-3.376281	1.417182
H	0.520241	-2.335195	2.426261
O	-1.895540	1.746399	-3.003600
H	-1.796052	2.432184	-2.310797
H	-2.833446	1.554638	-3.046802
O	0.478879	2.412810	2.331102
H	0.850743	3.006124	2.985661
H	0.817737	2.721929	1.444841
O	-0.193900	-2.991635	-1.753524
H	-0.274000	-2.053354	-2.003588
H	-0.896038	-3.135980	-1.099671
O	1.940248	0.980290	-1.553239
H	2.364809	1.105650	-2.403743
H	1.068779	0.528858	-1.729701
O	-1.401295	-0.313056	0.577924
H	-1.789073	-1.205641	0.646375
H	1.168283	-3.179103	-0.872805
H	-0.575385	-0.347834	1.134178
H	2.452827	-4.019502	-0.542650

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	H42	0.958481
O1	H40	0.997612
H2	O10	0.997458
H3	O12	0.971796
O4	H5	0.977002
O4	H8	0.972442
O6	H9	0.984901
O6	H7	0.989953
O10	H11	0.958462
O12	H13	0.971699
O14	H16	0.970427
O14	H15	0.974931
O17	H19	0.958977
O17	H18	1.004967
O20	H21	0.994256
O20	H22	0.973263
O23	H24	0.973849
O23	H25	0.969025
O26	H27	0.979885
O26	H28	0.958283
O29	H31	0.997917
O29	H30	0.958515
O32	H33	0.974330
O32	H34	0.970236
O35	H36	0.958814
O35	H37	0.997190
O38	H39	0.975585
O38	H41	0.996371

Total SCF energy

	Value	Units
Total Energy	-1068.00216969	Eh
Nuclear Repulsion	1305.77471323	Eh
Electronic Energy	-2373.77688291	Eh
One Electron Energy	-4077.85917452	Eh
Two Electron Energy	1704.08229161	Eh
Potential Energy	-2129.42812270	Eh
Kinetic Energy	1061.42595301	Eh
Virial Ratio	2.00619564

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92042	0.06349	-0.85692
y	0.45873	-0.06210	0.39663
z	-0.51907	-0.02375	-0.54281
μ [Debye]			2.76843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00216969	Eh
Dispersion correction	-0.01902523	Eh
Final Single Point Energy	-1067.88197853	Eh
Nuclear Repulsion	1305.77471323	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/gas CONF3_orca
O	1.932425	-3.274251	-0.238563
H	-1.032073	-3.191271	1.251742
H	2.710058	-1.618601	0.147127
O	-2.170591	2.242025	1.288357
H	-2.113235	1.290049	1.076259
O	-0.386645	-0.183834	-1.884602
H	-0.784125	-0.191249	-0.977981
H	-1.393330	2.396167	1.852050
H	-0.955604	0.425589	-2.408929
O	-1.804499	-3.046717	0.637426
H	-2.517718	-3.606472	0.948299
O	2.875402	-0.717181	0.470377
H	2.713599	-0.128250	-0.285387
O	1.179063	3.223213	-0.063993
H	1.540303	2.489226	-0.594332
H	0.325968	3.438049	-0.473631
O	-1.561006	3.473098	-0.913067
H	-1.856695	3.015819	-0.068424
H	-1.968516	4.341183	-0.912905
O	0.786583	-0.358016	2.054325
H	1.606987	-0.446482	1.499658
H	0.787450	0.552815	2.397294
O	0.359446	-3.237170	2.110672
H	1.028850	-3.376281	1.417182
H	0.520241	-2.335195	2.426261
O	-1.895540	1.746399	-3.003600
H	-1.796052	2.432184	-2.310797
H	-2.833446	1.554638	-3.046802
O	0.478879	2.412810	2.331102
H	0.850743	3.006124	2.985661
H	0.817737	2.721929	1.444841
O	-0.193900	-2.991635	-1.753524
H	-0.274000	-2.053354	-2.003588
H	-0.896038	-3.135980	-1.099671
O	1.940248	0.980290	-1.553239
H	2.364809	1.105650	-2.403743
H	1.068779	0.528858	-1.729701
O	-1.401295	-0.313056	0.577924
H	-1.789073	-1.205641	0.646375
H	1.168283	-3.179103	-0.872805
H	-0.575385	-0.347834	1.134178
H	2.452827	-4.019502	-0.542650

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	H42	0.958481
O1	H40	0.997612
H2	O10	0.997458
H3	O12	0.971796
O4	H5	0.977002
O4	H8	0.972442
O6	H9	0.984901
O6	H7	0.989953
O10	H11	0.958462
O12	H13	0.971699
O14	H16	0.970427
O14	H15	0.974931
O17	H19	0.958977
O17	H18	1.004967
O20	H21	0.994256
O20	H22	0.973263
O23	H24	0.973849
O23	H25	0.969025
O26	H27	0.979885
O26	H28	0.958283
O29	H31	0.997917
O29	H30	0.958515
O32	H33	0.974330
O32	H34	0.970236
O35	H36	0.958814
O35	H37	0.997190
O38	H39	0.975585
O38	H41	0.996371

Total SCF energy

	Value	Units
Total Energy	-1068.00216344	Eh
Nuclear Repulsion	1305.77471323	Eh
Electronic Energy	-2373.77687666	Eh
One Electron Energy	-4077.85917689	Eh
Two Electron Energy	1704.08230023	Eh
Potential Energy	-2129.42805192	Eh
Kinetic Energy	1061.42588848	Eh
Virial Ratio	2.00619570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92042	0.06337	-0.85705
y	0.45873	-0.06208	0.39664
z	-0.51907	-0.02367	-0.54274
μ [Debye]			2.76860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.00216344	Eh
Dispersion correction	-0.01902523	Eh
Final Single Point Energy	-1067.88197228	Eh
Nuclear Repulsion	1305.77471323	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496869
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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 )

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