/15H2O/14H2O/water CONF11

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF11_orca
O	-1.869647	-0.658240	0.757482
H	1.860225	-2.740700	-3.059893
H	2.197475	1.260172	0.892372
O	-0.544125	1.340338	-0.458235
H	-1.036326	0.591660	-0.040804
O	0.334695	0.062968	3.745782
H	0.366948	-0.708594	3.147075
H	-0.631599	2.085834	0.174460
H	-0.555738	0.427057	3.591827
O	1.371824	-2.131409	-2.497102
H	1.712493	-1.236330	-2.730531
O	2.119350	0.847209	0.011222
H	1.169348	0.966479	-0.205541
O	0.210474	-2.002584	1.877072
H	0.972921	-2.012773	1.236525
H	0.081226	-2.913679	2.157914
O	2.225011	-1.854788	0.184531
H	2.263021	-0.871182	0.152950
H	1.923581	-2.094296	-0.711137
O	-0.675734	3.168301	1.609812
H	0.196765	2.911001	1.958710
H	-1.289824	2.600960	2.105789
O	-2.161753	1.092782	2.860353
H	-2.987670	1.023108	3.347895
H	-2.234273	0.459314	2.119689
O	-1.255621	-1.516452	-3.298968
H	-0.378403	-1.851842	-3.035899
H	-1.128253	-0.550672	-3.316666
O	1.748816	1.987439	2.514891
H	2.378078	2.372814	3.131776
H	1.286473	1.267025	3.010914
O	-2.959089	-2.029095	-1.278718
H	-2.334105	-1.839972	-2.020575
H	-3.774397	-1.581869	-1.526509
O	-0.522724	1.188988	-3.119727
H	-0.617639	1.350671	-2.152959
H	-0.879263	1.966964	-3.558901
O	2.158927	0.429200	-3.025985
H	2.394784	0.714092	-2.134497
H	-1.156138	-1.229538	1.117265
H	1.258628	0.789317	-3.151911
H	-2.315519	-1.177138	0.043877

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	H40	0.982304
O1	H42	0.988579
H2	O10	0.962551
H3	O12	0.976252
O4	H8	0.981692
O4	H5	0.988448
O6	H7	0.977138
O6	H9	0.974235
O10	H11	0.985754
O12	H13	0.981690
O14	H16	0.962118
O14	H15	0.995856
O17	H18	0.984847
O17	H19	0.974908
O20	H22	0.972099
O20	H21	0.974263
O23	H25	0.977304
O23	H24	0.961608
O26	H28	0.974303
O26	H27	0.975296
O29	H30	0.961786
O29	H31	0.989341
O32	H34	0.962361
O32	H33	0.988294
O35	H36	0.984779
O35	H37	0.961894
O38	H39	0.965165
O38	H41	0.977793

Solvation input


CPCM Dielectric	-0.08367939Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05507676	Eh
Nuclear Repulsion	1295.42118822	Eh
Electronic Energy	-2363.47626498	Eh
One Electron Energy	-4056.45566425	Eh
Two Electron Energy	1692.97939928	Eh
Potential Energy	-2129.33744628	Eh
Kinetic Energy	1061.28236952	Eh
Virial Ratio	2.00638163

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34675	-0.15958	-1.50634
y	0.10702	-0.04966	0.05735
z	0.64791	-0.02645	0.62145
μ [Debye]			4.14441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05507676	Eh
Dispersion correction	-0.01878439	Eh
Final Single Point Energy	-1067.93531227	Eh
CPCM Dielectric	-0.08367939	Eh
Nuclear Repulsion	1295.42118822	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF11_orca
O	-1.868575	-0.658361	0.756529
H	1.858937	-2.741888	-3.058352
H	2.196922	1.260155	0.894118
O	-0.542904	1.340201	-0.457589
H	-1.033681	0.590136	-0.041124
O	0.333338	0.062836	3.747409
H	0.368124	-0.708550	3.148445
H	-0.631619	2.085839	0.175273
H	-0.556370	0.428235	3.592123
O	1.371735	-2.131352	-2.495736
H	1.712622	-1.236148	-2.730132
O	2.121206	0.848102	0.012360
H	1.171820	0.967959	-0.207448
O	0.211706	-2.002164	1.877912
H	0.969938	-2.012032	1.232588
H	0.082359	-2.913708	2.157353
O	2.226170	-1.855140	0.185045
H	2.264405	-0.871078	0.154602
H	1.923075	-2.095332	-0.709842
O	-0.676634	3.169752	1.610256
H	0.196389	2.911656	1.957853
H	-1.292189	2.601071	2.103668
O	-2.162878	1.092943	2.860121
H	-2.989076	1.021211	3.347513
H	-2.232189	0.457938	2.119607
O	-1.255999	-1.517075	-3.299335
H	-0.379599	-1.852330	-3.032261
H	-1.130516	-0.550760	-3.316247
O	1.747194	1.988352	2.516389
H	2.375265	2.373374	3.135028
H	1.289218	1.261652	3.007812
O	-2.959988	-2.028884	-1.279059
H	-2.336475	-1.842037	-2.022530
H	-3.773343	-1.577142	-1.523818
O	-0.523668	1.188860	-3.120331
H	-0.616255	1.350575	-2.152907
H	-0.878801	1.967791	-3.559146
O	2.157396	0.429311	-3.029058
H	2.399079	0.716046	-2.139194
H	-1.155666	-1.229369	1.117593
H	1.257081	0.789424	-3.153129
H	-2.314326	-1.177520	0.043276

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	H40	0.982169
O1	H42	0.988408
H2	O10	0.962630
H3	O12	0.976226
O4	H8	0.982019
O4	H5	0.988384
O6	H7	0.977243
O6	H9	0.974274
O10	H11	0.986172
O12	H13	0.981843
O14	H16	0.962149
O14	H15	0.995719
O17	H18	0.985275
O17	H19	0.974875
O20	H22	0.972503
O20	H21	0.974477
O23	H25	0.977955
O23	H24	0.961925
O26	H28	0.974575
O26	H27	0.975603
O29	H30	0.961992
O29	H31	0.989612
O32	H34	0.962042
O32	H33	0.988144
O35	H36	0.985207
O35	H37	0.961983
O38	H39	0.965653
O38	H41	0.977569

Solvation input


CPCM Dielectric	-0.08376718Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05500953	Eh
Nuclear Repulsion	1295.21578087	Eh
Electronic Energy	-2363.27079040	Eh
One Electron Energy	-4056.03374275	Eh
Two Electron Energy	1692.76295235	Eh
Potential Energy	-2129.32606566	Eh
Kinetic Energy	1061.27105613	Eh
Virial Ratio	2.00639229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34100	-0.15982	-1.50081
y	0.10022	-0.04992	0.05030
z	0.64166	-0.02788	0.61378
μ [Debye]			4.12343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05500953	Eh
Dispersion correction	-0.01878048	Eh
Final Single Point Energy	-1067.93529757	Eh
CPCM Dielectric	-0.08376718	Eh
Nuclear Repulsion	1295.21578087	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF11_orca
O	-1.866949	-0.658359	0.755344
H	1.856433	-2.743148	-3.055511
H	2.198729	1.259708	0.895856
O	-0.540450	1.339728	-0.457568
H	-1.032438	0.590037	-0.041969
O	0.331804	0.060648	3.747875
H	0.367978	-0.710218	3.148452
H	-0.629030	2.086267	0.174532
H	-0.557653	0.427176	3.593926
O	1.370354	-2.130817	-2.493792
H	1.711457	-1.235739	-2.729816
O	2.124192	0.849220	0.013323
H	1.174607	0.967342	-0.206684
O	0.212143	-2.002798	1.876538
H	0.975038	-2.011303	1.237016
H	0.082969	-2.914318	2.156124
O	2.227546	-1.854862	0.184766
H	2.266845	-0.870569	0.154990
H	1.921857	-2.096110	-0.708868
O	-0.677260	3.169215	1.610074
H	0.195963	2.911807	1.958155
H	-1.294720	2.601860	2.103129
O	-2.163163	1.091550	2.859714
H	-2.990026	1.019049	3.346326
H	-2.231043	0.457565	2.117543
O	-1.257624	-1.517355	-3.298227
H	-0.380975	-1.853329	-3.032209
H	-1.132751	-0.550858	-3.317172
O	1.746726	1.986363	2.517565
H	2.373013	2.375160	3.135883
H	1.284012	1.265487	3.013150
O	-2.961809	-2.028609	-1.278544
H	-2.337511	-1.841490	-2.021061
H	-3.772905	-1.572362	-1.521681
O	-0.523899	1.189022	-3.120969
H	-0.616415	1.349413	-2.153024
H	-0.878258	1.968679	-3.559258
O	2.156091	0.429212	-3.033512
H	2.402142	0.717783	-2.145265
H	-1.153654	-1.229175	1.115417
H	1.255636	0.788621	-3.157524
H	-2.313786	-1.176948	0.042588

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	H40	0.981974
O1	H42	0.988240
H2	O10	0.962679
H3	O12	0.976177
O4	H8	0.982200
O4	H5	0.988338
O6	H7	0.977165
O6	H9	0.974257
O10	H11	0.986521
O12	H13	0.981869
O14	H16	0.962145
O14	H15	0.995525
O17	H18	0.985527
O17	H19	0.974796
O20	H22	0.972755
O20	H21	0.974647
O23	H25	0.978449
O23	H24	0.962159
O26	H28	0.974715
O26	H27	0.975786
O29	H30	0.962141
O29	H31	0.989632
O32	H34	0.961849
O32	H33	0.987974
O35	H36	0.985496
O35	H37	0.962046
O38	H39	0.965814
O38	H41	0.977432

Solvation input


CPCM Dielectric	-0.08368887Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05492465	Eh
Nuclear Repulsion	1295.11978649	Eh
Electronic Energy	-2363.17471115	Eh
One Electron Energy	-4055.86035790	Eh
Two Electron Energy	1692.68564675	Eh
Potential Energy	-2129.32293649	Eh
Kinetic Energy	1061.26801184	Eh
Virial Ratio	2.00639510

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34001	-0.16075	-1.50076
y	0.11326	-0.04973	0.06353
z	0.64747	-0.02898	0.61849
μ [Debye]			4.12903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05492465	Eh
Dispersion correction	-0.01877521	Eh
Final Single Point Energy	-1067.93526162	Eh
CPCM Dielectric	-0.08368887	Eh
Nuclear Repulsion	1295.11978649	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF11_orca
O	-1.865498	-0.657758	0.755295
H	1.855098	-2.742963	-3.054665
H	2.199844	1.261654	0.896697
O	-0.538962	1.340018	-0.458170
H	-1.030209	0.589885	-0.042431
O	0.331343	0.060806	3.747882
H	0.366837	-0.711574	3.150513
H	-0.628091	2.086322	0.173917
H	-0.558285	0.426821	3.594030
O	1.369260	-2.130639	-2.492834
H	1.709909	-1.235673	-2.729377
O	2.125682	0.849284	0.015004
H	1.176589	0.968337	-0.206198
O	0.213155	-2.002849	1.877512
H	0.972573	-2.011814	1.233842
H	0.083893	-2.914538	2.156441
O	2.227855	-1.854290	0.185489
H	2.267477	-0.870209	0.155780
H	1.925950	-2.095523	-0.709433
O	-0.678344	3.168898	1.609657
H	0.194929	2.912800	1.958222
H	-1.295061	2.601637	2.103313
O	-2.163277	1.090927	2.858567
H	-2.989719	1.019071	3.345729
H	-2.231907	0.456477	2.117165
O	-1.258225	-1.517336	-3.298237
H	-0.381832	-1.853384	-3.031975
H	-1.133343	-0.550996	-3.316420
O	1.744435	1.988309	2.518980
H	2.372136	2.373716	3.137808
H	1.284771	1.263169	3.011076
O	-2.961848	-2.027127	-1.277657
H	-2.338241	-1.840036	-2.020810
H	-3.774356	-1.573634	-1.521567
O	-0.523690	1.188969	-3.120966
H	-0.615672	1.350217	-2.153265
H	-0.878516	1.968096	-3.559730
O	2.155973	0.428703	-3.035517
H	2.400977	0.716050	-2.147017
H	-1.153334	-1.229320	1.116573
H	1.255613	0.788367	-3.160262
H	-2.312667	-1.176318	0.042687

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	H40	0.982030
O1	H42	0.988269
H2	O10	0.962618
H3	O12	0.976182
O4	H8	0.982063
O4	H5	0.988363
O6	H7	0.977077
O6	H9	0.974205
O10	H11	0.986387
O12	H13	0.981775
O14	H16	0.962126
O14	H15	0.995544
O17	H18	0.985326
O17	H19	0.974795
O20	H22	0.972533
O20	H21	0.974520
O23	H25	0.978220
O23	H24	0.962027
O26	H28	0.974546
O26	H27	0.975648
O29	H30	0.962027
O29	H31	0.989585
O32	H34	0.961934
O32	H33	0.988011
O35	H36	0.985346
O35	H37	0.962005
O38	H39	0.965416
O38	H41	0.977531

Solvation input


CPCM Dielectric	-0.08365467Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05502640	Eh
Nuclear Repulsion	1295.13755857	Eh
Electronic Energy	-2363.19258497	Eh
One Electron Energy	-4055.90075516	Eh
Two Electron Energy	1692.70817019	Eh
Potential Energy	-2129.32835519	Eh
Kinetic Energy	1061.27332879	Eh
Virial Ratio	2.00639015

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34039	-0.16103	-1.50142
y	0.10389	-0.05175	0.05213
z	0.64144	-0.03139	0.61006
μ [Debye]			4.12144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0550264	Eh
Dispersion correction	-0.01877438	Eh
Final Single Point Energy	-1067.93538056	Eh
CPCM Dielectric	-0.08365467	Eh
Nuclear Repulsion	1295.13755857	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF11_orca
O	-1.863272	-0.657468	0.754725
H	1.853435	-2.743515	-3.053413
H	2.200835	1.260429	0.899565
O	-0.536595	1.340474	-0.458678
H	-1.027432	0.589835	-0.043290
O	0.329461	0.059879	3.749594
H	0.367216	-0.710478	3.149766
H	-0.627415	2.086335	0.173527
H	-0.559764	0.425774	3.593454
O	1.367840	-2.130882	-2.491831
H	1.708652	-1.236443	-2.729088
O	2.128539	0.850534	0.016572
H	1.179822	0.969624	-0.205813
O	0.214941	-2.003014	1.877810
H	0.974775	-2.011991	1.234453
H	0.085192	-2.914772	2.156278
O	2.229899	-1.853383	0.185247
H	2.269170	-0.869452	0.156102
H	1.923766	-2.093539	-0.708561
O	-0.678870	3.169725	1.609761
H	0.193562	2.911230	1.958177
H	-1.296140	2.600943	2.100618
O	-2.164348	1.090490	2.857088
H	-2.990771	1.017202	3.343741
H	-2.231133	0.455046	2.116584
O	-1.259169	-1.517821	-3.298259
H	-0.383418	-1.852905	-3.029237
H	-1.134740	-0.551583	-3.316008
O	1.742470	1.988175	2.521181
H	2.368588	2.374941	3.140627
H	1.284529	1.261429	3.012482
O	-2.963437	-2.025720	-1.277102
H	-2.340195	-1.840409	-2.021157
H	-3.774970	-1.569455	-1.519740
O	-0.524841	1.188675	-3.121242
H	-0.614350	1.350944	-2.153593
H	-0.878388	1.968460	-3.559752
O	2.154089	0.426703	-3.039692
H	2.403750	0.715824	-2.153342
H	-1.150894	-1.228919	1.116001
H	1.253882	0.788217	-3.160653
H	-2.311053	-1.176585	0.042752

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	H40	0.982120
O1	H42	0.988380
H2	O10	0.962547
H3	O12	0.976175
O4	H8	0.981957
O4	H5	0.988396
O6	H7	0.977072
O6	H9	0.974156
O10	H11	0.986136
O12	H13	0.981683
O14	H16	0.962124
O14	H15	0.995659
O17	H18	0.985146
O17	H19	0.974826
O20	H22	0.972356
O20	H21	0.974346
O23	H25	0.978057
O23	H24	0.961861
O26	H28	0.974379
O26	H27	0.975497
O29	H30	0.961938
O29	H31	0.989569
O32	H34	0.962100
O32	H33	0.988124
O35	H36	0.985235
O35	H37	0.961952
O38	H39	0.965162
O38	H41	0.977597

Solvation input


CPCM Dielectric	-0.08381722Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05487337	Eh
Nuclear Repulsion	1295.02809769	Eh
Electronic Energy	-2363.08297106	Eh
One Electron Energy	-4055.66053157	Eh
Two Electron Energy	1692.57756051	Eh
Potential Energy	-2129.32888377	Eh
Kinetic Energy	1061.27401040	Eh
Virial Ratio	2.00638936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33752	-0.16092	-1.49844
y	0.10276	-0.05298	0.04977
z	0.64103	-0.03423	0.60680
μ [Debye]			4.11113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05487337	Eh
Dispersion correction	-0.01877307	Eh
Final Single Point Energy	-1067.93528727	Eh
CPCM Dielectric	-0.08381722	Eh
Nuclear Repulsion	1295.02809769	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF11_orca
O	-1.861447	-0.657330	0.754242
H	1.850958	-2.744532	-3.051476
H	2.202061	1.261574	0.901001
O	-0.534287	1.340096	-0.459461
H	-1.025588	0.589981	-0.043742
O	0.328462	0.059199	3.750012
H	0.365579	-0.711933	3.151116
H	-0.625235	2.086232	0.172388
H	-0.561115	0.424569	3.594484
O	1.366571	-2.130636	-2.490167
H	1.707076	-1.236802	-2.730249
O	2.131238	0.851538	0.018014
H	1.182759	0.969974	-0.205542
O	0.215944	-2.003447	1.877743
H	0.975609	-2.011365	1.234177
H	0.086963	-2.915498	2.155652
O	2.231272	-1.852535	0.185995
H	2.271101	-0.868578	0.156591
H	1.925956	-2.092785	-0.708100
O	-0.679571	3.168765	1.608871
H	0.192894	2.911772	1.958528
H	-1.296566	2.600833	2.101148
O	-2.164787	1.089109	2.857013
H	-2.992182	1.015161	3.342004
H	-2.230667	0.455595	2.114583
O	-1.260729	-1.517581	-3.297033
H	-0.384502	-1.853067	-3.029922
H	-1.135437	-0.551461	-3.316318
O	1.741472	1.987995	2.522737
H	2.366853	2.375213	3.142713
H	1.281670	1.262832	3.014587
O	-2.964922	-2.024859	-1.276205
H	-2.341148	-1.839228	-2.019688
H	-3.775499	-1.566602	-1.518164
O	-0.524086	1.189258	-3.122060
H	-0.615200	1.349440	-2.154152
H	-0.878285	1.969352	-3.559506
O	2.153751	0.425643	-3.042886
H	2.402726	0.716089	-2.156828
H	-1.149467	-1.229292	1.115491
H	1.253161	0.786054	-3.164544
H	-2.310143	-1.176188	0.042613

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	H40	0.982119
O1	H42	0.988412
H2	O10	0.962583
H3	O12	0.976121
O4	H8	0.981949
O4	H5	0.988368
O6	H7	0.977087
O6	H9	0.974182
O10	H11	0.986165
O12	H13	0.981640
O14	H16	0.962136
O14	H15	0.995656
O17	H18	0.985202
O17	H19	0.974856
O20	H22	0.972402
O20	H21	0.974423
O23	H25	0.978204
O23	H24	0.961908
O26	H28	0.974401
O26	H27	0.975537
O29	H30	0.961982
O29	H31	0.989543
O32	H34	0.962070
O32	H33	0.988089
O35	H36	0.985295
O35	H37	0.961958
O38	H39	0.965115
O38	H41	0.977629

Solvation input


CPCM Dielectric	-0.08378594Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05488563	Eh
Nuclear Repulsion	1294.96423775	Eh
Electronic Energy	-2363.01912339	Eh
One Electron Energy	-4055.53928817	Eh
Two Electron Energy	1692.52016479	Eh
Potential Energy	-2129.32883344	Eh
Kinetic Energy	1061.27394781	Eh
Virial Ratio	2.00638943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34296	-0.16162	-1.50458
y	0.10563	-0.05344	0.05219
z	0.63693	-0.03643	0.60050
μ [Debye]			4.11982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05488563	Eh
Dispersion correction	-0.01877013	Eh
Final Single Point Energy	-1067.9353342	Eh
CPCM Dielectric	-0.08378594	Eh
Nuclear Repulsion	1294.96423775	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF11_orca
O	-1.856912	-0.656441	0.752563
H	1.846209	-2.746242	-3.047915
H	2.204813	1.264495	0.905117
O	-0.528832	1.340196	-0.460856
H	-1.020034	0.589772	-0.045689
O	0.325495	0.057281	3.751238
H	0.362425	-0.715082	3.153906
H	-0.621711	2.086270	0.170814
H	-0.564062	0.422757	3.595334
O	1.362971	-2.130873	-2.487122
H	1.704073	-1.237703	-2.729463
O	2.137201	0.853911	0.022240
H	1.189532	0.971859	-0.204539
O	0.218179	-2.004108	1.876988
H	0.980081	-2.010479	1.236185
H	0.089684	-2.916468	2.154161
O	2.234060	-1.850874	0.186895
H	2.275212	-0.866791	0.158084
H	1.929326	-2.090832	-0.707503
O	-0.681008	3.168067	1.607599
H	0.191005	2.912285	1.959756
H	-1.298872	2.600744	2.099769
O	-2.166143	1.087175	2.854460
H	-2.993490	1.012313	3.339701
H	-2.230438	0.451912	2.113005
O	-1.263930	-1.517804	-3.296217
H	-0.387813	-1.853330	-3.028288
H	-1.138767	-0.551599	-3.315535
O	1.737763	1.988475	2.527133
H	2.362923	2.374869	3.147967
H	1.276890	1.263511	3.018266
O	-2.967040	-2.022025	-1.274271
H	-2.344316	-1.836713	-2.018575
H	-3.777520	-1.563229	-1.514902
O	-0.524849	1.189253	-3.123212
H	-0.612271	1.351076	-2.155073
H	-0.878082	1.969838	-3.560683
O	2.150963	0.422600	-3.052183
H	2.404322	0.714793	-2.167918
H	-1.146352	-1.229941	1.114006
H	1.250384	0.784015	-3.171300
H	-2.307856	-1.174368	0.041749

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	H40	0.982058
O1	H42	0.988360
H2	O10	0.962646
H3	O12	0.976024
O4	H8	0.981967
O4	H5	0.988321
O6	H7	0.977095
O6	H9	0.974264
O10	H11	0.986323
O12	H13	0.981538
O14	H16	0.962152
O14	H15	0.995572
O17	H18	0.985364
O17	H19	0.974880
O20	H22	0.972544
O20	H21	0.974600
O23	H25	0.978493
O23	H24	0.962064
O26	H28	0.974470
O26	H27	0.975677
O29	H30	0.962060
O29	H31	0.989539
O32	H34	0.961912
O32	H33	0.987985
O35	H36	0.985455
O35	H37	0.962012
O38	H39	0.965138
O38	H41	0.977677

Solvation input


CPCM Dielectric	-0.08377086Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05481173	Eh
Nuclear Repulsion	1294.81072902	Eh
Electronic Energy	-2362.86554075	Eh
One Electron Energy	-4055.24577777	Eh
Two Electron Energy	1692.38023702	Eh
Potential Energy	-2129.32631914	Eh
Kinetic Energy	1061.27150742	Eh
Virial Ratio	2.00639168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34055	-0.16170	-1.50225
y	0.10660	-0.05601	0.05059
z	0.64086	-0.04299	0.59786
μ [Debye]			4.11171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05481173	Eh
Dispersion correction	-0.01876277	Eh
Final Single Point Energy	-1067.93534943	Eh
CPCM Dielectric	-0.08377086	Eh
Nuclear Repulsion	1294.81072902	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF11_orca
O	-1.856912	-0.656441	0.752563
H	1.846209	-2.746242	-3.047915
H	2.204813	1.264495	0.905117
O	-0.528832	1.340196	-0.460856
H	-1.020034	0.589772	-0.045689
O	0.325495	0.057281	3.751238
H	0.362425	-0.715082	3.153906
H	-0.621711	2.086270	0.170814
H	-0.564062	0.422757	3.595334
O	1.362971	-2.130873	-2.487122
H	1.704073	-1.237703	-2.729463
O	2.137201	0.853911	0.022240
H	1.189532	0.971859	-0.204539
O	0.218179	-2.004108	1.876988
H	0.980081	-2.010479	1.236185
H	0.089684	-2.916468	2.154161
O	2.234060	-1.850874	0.186895
H	2.275212	-0.866791	0.158084
H	1.929326	-2.090832	-0.707503
O	-0.681008	3.168067	1.607599
H	0.191005	2.912285	1.959756
H	-1.298872	2.600744	2.099769
O	-2.166143	1.087175	2.854460
H	-2.993490	1.012313	3.339701
H	-2.230438	0.451912	2.113005
O	-1.263930	-1.517804	-3.296217
H	-0.387813	-1.853330	-3.028288
H	-1.138767	-0.551599	-3.315535
O	1.737763	1.988475	2.527133
H	2.362923	2.374869	3.147967
H	1.276890	1.263511	3.018266
O	-2.967040	-2.022025	-1.274271
H	-2.344316	-1.836713	-2.018575
H	-3.777520	-1.563229	-1.514902
O	-0.524849	1.189253	-3.123212
H	-0.612271	1.351076	-2.155073
H	-0.878082	1.969838	-3.560683
O	2.150963	0.422600	-3.052183
H	2.404322	0.714793	-2.167918
H	-1.146352	-1.229941	1.114006
H	1.250384	0.784015	-3.171300
H	-2.307856	-1.174368	0.041749

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	H40	0.982058
O1	H42	0.988360
H2	O10	0.962646
H3	O12	0.976024
O4	H8	0.981967
O4	H5	0.988321
O6	H7	0.977095
O6	H9	0.974264
O10	H11	0.986323
O12	H13	0.981538
O14	H16	0.962152
O14	H15	0.995572
O17	H18	0.985364
O17	H19	0.974880
O20	H22	0.972544
O20	H21	0.974600
O23	H25	0.978493
O23	H24	0.962064
O26	H28	0.974470
O26	H27	0.975677
O29	H30	0.962060
O29	H31	0.989539
O32	H34	0.961912
O32	H33	0.987985
O35	H36	0.985455
O35	H37	0.962012
O38	H39	0.965138
O38	H41	0.977677

Solvation input


CPCM Dielectric	-0.08377080Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05482546	Eh
Nuclear Repulsion	1294.81072902	Eh
Electronic Energy	-2362.86555449	Eh
One Electron Energy	-4055.24649743	Eh
Two Electron Energy	1692.38094295	Eh
Potential Energy	-2129.32720991	Eh
Kinetic Energy	1061.27238445	Eh
Virial Ratio	2.00639086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34055	-0.16174	-1.50229
y	0.10660	-0.05621	0.05039
z	0.64086	-0.04331	0.59755
μ [Debye]			4.11150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05482546	Eh
Dispersion correction	-0.01876277	Eh
Final Single Point Energy	-1067.93536316	Eh
CPCM Dielectric	-0.0837708	Eh
Nuclear Repulsion	1294.81072902	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496887
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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