/15H2O/15-agua/water CONF802

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF802_orca
O	1.397622	3.396037	0.319867
H	-0.265889	-0.061549	-0.059826
H	-0.173809	1.980495	-2.391910
O	-3.018115	-1.465274	0.350202
H	-2.454794	-2.270285	0.378680
O	2.743396	2.193951	-1.828346
H	2.351756	2.633873	-1.050095
H	-3.201993	-1.267263	1.290960
H	1.970370	1.891006	-2.340181
O	-1.100541	0.400927	0.168667
H	-1.817518	-0.283235	0.130017
O	0.312615	1.423831	-3.059072
H	0.194777	1.876933	-3.900724
O	0.063061	-2.793073	-1.915619
H	-0.441443	-2.103289	-2.414237
H	0.572586	-3.283475	-2.569607
O	-0.646147	0.286010	2.831930
H	-0.856468	0.425905	1.877353
H	-0.172984	-0.566618	2.821856
O	-1.284998	-0.809537	-3.086796
H	-1.952402	-0.595358	-2.424575
H	-0.688015	-0.029459	-3.096722
O	-3.249312	-0.816447	3.080212
H	-3.126585	-1.682821	3.483277
H	-2.362506	-0.407585	3.113964
O	1.227297	-1.058838	-0.169174
H	0.952183	-1.713093	-0.845353
H	2.127537	-0.733452	-0.414547
O	1.274971	2.292896	2.782819
H	0.895510	3.003238	3.309878
H	0.614494	1.570929	2.833262
O	-1.277049	-3.609823	0.458572
H	-0.829929	-3.450899	-0.390459
H	-0.672627	-3.231131	1.122103
O	3.649378	-0.114899	-0.833980
H	3.929457	-0.637158	-1.592782
H	3.366323	0.753604	-1.217544
O	-0.911688	2.774464	-1.110323
H	-0.138103	3.113600	-0.617217
H	-1.129131	1.942540	-0.636420
O	0.531965	-2.197632	2.147634
H	1.263239	-2.658736	2.570006
H	1.358862	2.970218	1.210989
H	0.907525	-1.790974	1.329088
H	1.614774	4.321410	0.480586

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	H45	0.964002
O1	H43	0.988394
H2	O10	0.981192
H3	O12	0.995785
O4	H5	0.982947
O4	H8	0.978798
O6	H9	0.975356
O6	H7	0.976006
O10	H11	0.991780
O12	H13	0.963102
O14	H16	0.963229
O14	H15	0.989417
O17	H19	0.975171
O17	H18	0.987432
O20	H21	0.964281
O20	H22	0.982349
O23	H24	0.963394
O23	H25	0.977104
O26	H28	0.988188
O26	H27	0.980283
O29	H30	0.962480
O29	H31	0.979801
O32	H34	0.974170
O32	H33	0.972639
O35	H37	0.990726
O35	H36	0.962798
O38	H39	0.978060
O38	H40	0.981816
O41	H44	0.988147
O41	H42	0.962173

Solvation input


CPCM Dielectric	-0.10552675Eh
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	-1144.34035127	Eh
Nuclear Repulsion	1448.90589631	Eh
Electronic Energy	-2593.24624758	Eh
One Electron Energy	-4467.67109512	Eh
Two Electron Energy	1874.42484754	Eh
Potential Energy	-2281.40063425	Eh
Kinetic Energy	1137.06028298	Eh
Virial Ratio	2.00640254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00623	0.33822	2.34445
y	-0.07310	0.13571	0.06262
z	-0.23587	-0.08144	-0.31731
μ [Debye]			6.01554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34035127	Eh
Dispersion correction	-0.02035642	Eh
Final Single Point Energy	-1144.2160988	Eh
CPCM Dielectric	-0.10552675	Eh
Nuclear Repulsion	1448.90589631	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF802_orca
O	1.400380	3.397326	0.320149
H	-0.269171	-0.059578	-0.061122
H	-0.171247	1.978844	-2.395057
O	-3.018229	-1.468120	0.352995
H	-2.453301	-2.270522	0.383713
O	2.746393	2.195795	-1.827358
H	2.355327	2.634502	-1.048093
H	-3.199050	-1.266126	1.292581
H	1.972151	1.893946	-2.337721
O	-1.102831	0.403818	0.168054
H	-1.818104	-0.281325	0.133101
O	0.314874	1.424346	-3.062274
H	0.197284	1.879611	-3.902748
O	0.060086	-2.794804	-1.918147
H	-0.440371	-2.101004	-2.415584
H	0.571772	-3.282016	-2.571248
O	-0.646884	0.284753	2.832802
H	-0.856254	0.425993	1.878609
H	-0.170914	-0.566504	2.818377
O	-1.290247	-0.809380	-3.092287
H	-1.949165	-0.598648	-2.422657
H	-0.690338	-0.031676	-3.096896
O	-3.250490	-0.820918	3.082971
H	-3.118890	-1.683899	3.487727
H	-2.367547	-0.405731	3.111070
O	1.224580	-1.060567	-0.170958
H	0.951798	-1.714020	-0.848747
H	2.123753	-0.733087	-0.417825
O	1.276035	2.292950	2.782099
H	0.900347	3.002131	3.313129
H	0.613874	1.572418	2.833961
O	-1.278434	-3.610729	0.457590
H	-0.828690	-3.453963	-0.390549
H	-0.672778	-3.232022	1.119793
O	3.647358	-0.113913	-0.828983
H	3.926850	-0.637097	-1.586772
H	3.366290	0.753960	-1.213520
O	-0.911295	2.774493	-1.114973
H	-0.139097	3.112477	-0.619991
H	-1.130914	1.944206	-0.640303
O	0.532367	-2.198469	2.148872
H	1.264789	-2.658021	2.570712
H	1.356808	2.972606	1.211128
H	0.907600	-1.791950	1.330676
H	1.612049	4.321992	0.482092

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	H45	0.962308
O1	H43	0.987992
H2	O10	0.980942
H3	O12	0.994465
O4	H5	0.981803
O4	H8	0.977916
O6	H9	0.975210
O6	H7	0.976038
O10	H11	0.991089
O12	H13	0.963063
O14	H16	0.962153
O14	H15	0.989575
O17	H19	0.975394
O17	H18	0.987051
O20	H21	0.962801
O20	H22	0.982210
O23	H24	0.962228
O23	H25	0.976093
O26	H28	0.988281
O26	H27	0.980209
O29	H30	0.962326
O29	H31	0.979956
O32	H34	0.974038
O32	H33	0.972720
O35	H37	0.989986
O35	H36	0.962331
O38	H39	0.977512
O38	H40	0.981285
O41	H44	0.987675
O41	H42	0.962070

Solvation input


CPCM Dielectric	-0.10585281Eh
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	-1144.34022904	Eh
Nuclear Repulsion	1448.41180353	Eh
Electronic Energy	-2592.75203257	Eh
One Electron Energy	-4466.62284001	Eh
Two Electron Energy	1873.87080744	Eh
Potential Energy	-2281.42657385	Eh
Kinetic Energy	1137.08634481	Eh
Virial Ratio	2.00637936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.02891	0.33776	2.36667
y	-0.05632	0.13151	0.07518
z	-0.21913	-0.07910	-0.29824
μ [Debye]			6.06617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34022904	Eh
Dispersion correction	-0.02034585	Eh
Final Single Point Energy	-1144.21615328	Eh
CPCM Dielectric	-0.10585281	Eh
Nuclear Repulsion	1448.41180353	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF802_orca
O	1.400218	3.399341	0.321122
H	-0.273239	-0.056877	-0.063202
H	-0.168531	1.977925	-2.399796
O	-3.018028	-1.470297	0.358035
H	-2.452688	-2.271894	0.383544
O	2.750374	2.199029	-1.824455
H	2.357606	2.638161	-1.046233
H	-3.197280	-1.273479	1.298354
H	1.976542	1.897940	-2.335595
O	-1.105562	0.407702	0.167203
H	-1.819377	-0.277957	0.134200
O	0.318703	1.424703	-3.065694
H	0.202773	1.881292	-3.905662
O	0.059515	-2.796433	-1.921022
H	-0.445685	-2.104844	-2.416248
H	0.570957	-3.280914	-2.575487
O	-0.645320	0.285633	2.833657
H	-0.857572	0.425813	1.880391
H	-0.171941	-0.567340	2.816434
O	-1.293956	-0.811183	-3.095867
H	-1.947996	-0.598601	-2.423041
H	-0.694741	-0.033521	-3.103552
O	-3.248980	-0.822229	3.087327
H	-3.118434	-1.684767	3.491944
H	-2.365792	-0.409728	3.114827
O	1.220879	-1.060797	-0.173001
H	0.951977	-1.714189	-0.852208
H	2.120437	-0.732988	-0.418049
O	1.279188	2.293735	2.782992
H	0.902990	3.000993	3.316063
H	0.617401	1.572827	2.833641
O	-1.279238	-3.613249	0.456990
H	-0.829040	-3.455353	-0.390796
H	-0.672536	-3.234138	1.117817
O	3.644990	-0.113245	-0.822510
H	3.924180	-0.636549	-1.579991
H	3.366241	0.754727	-1.206987
O	-0.912866	2.775907	-1.120978
H	-0.141039	3.113252	-0.626073
H	-1.132625	1.946520	-0.645657
O	0.532866	-2.197919	2.150571
H	1.266293	-2.656401	2.571832
H	1.360798	2.975010	1.212072
H	0.907139	-1.794568	1.330979
H	1.609972	4.323581	0.482877

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	H45	0.961447
O1	H43	0.987625
H2	O10	0.980654
H3	O12	0.993414
O4	H5	0.981233
O4	H8	0.977276
O6	H9	0.975056
O6	H7	0.976080
O10	H11	0.990328
O12	H13	0.963047
O14	H16	0.961571
O14	H15	0.989329
O17	H19	0.975678
O17	H18	0.986619
O20	H21	0.962109
O20	H22	0.981772
O23	H24	0.961628
O23	H25	0.975159
O26	H28	0.988287
O26	H27	0.980077
O29	H30	0.962239
O29	H31	0.979916
O32	H34	0.973912
O32	H33	0.972805
O35	H37	0.989393
O35	H36	0.962066
O38	H39	0.976959
O38	H40	0.980870
O41	H44	0.987169
O41	H42	0.962072

Solvation input


CPCM Dielectric	-0.10600680Eh
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	-1144.34003005	Eh
Nuclear Repulsion	1447.74220535	Eh
Electronic Energy	-2592.08223540	Eh
One Electron Energy	-4465.26518174	Eh
Two Electron Energy	1873.18294633	Eh
Potential Energy	-2281.43911651	Eh
Kinetic Energy	1137.09908645	Eh
Virial Ratio	2.00636791

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.03198	0.33619	2.36817
y	-0.06448	0.12622	0.06175
z	-0.22668	-0.07825	-0.30493
μ [Debye]			6.07114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34003005	Eh
Dispersion correction	-0.02032429	Eh
Final Single Point Energy	-1144.21618458	Eh
CPCM Dielectric	-0.1060068	Eh
Nuclear Repulsion	1447.74220535	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF802_orca
O	1.400961	3.402034	0.322034
H	-0.279075	-0.053315	-0.065952
H	-0.163999	1.977211	-2.407223
O	-3.018695	-1.475061	0.363671
H	-2.452326	-2.275628	0.390149
O	2.756111	2.204416	-1.820664
H	2.361251	2.643417	-1.043343
H	-3.197286	-1.276281	1.303476
H	1.983239	1.903317	-2.332879
O	-1.110427	0.412067	0.165411
H	-1.822381	-0.274685	0.134590
O	0.324830	1.424989	-3.071616
H	0.210782	1.882822	-3.911139
O	0.056084	-2.799228	-1.926540
H	-0.446573	-2.106693	-2.422053
H	0.570007	-3.282145	-2.580127
O	-0.644246	0.285228	2.834846
H	-0.855661	0.428233	1.882227
H	-0.171081	-0.568126	2.813820
O	-1.299624	-0.812171	-3.101239
H	-1.947221	-0.598451	-2.422355
H	-0.698456	-0.036826	-3.109952
O	-3.247762	-0.827855	3.094470
H	-3.111332	-1.689059	3.500013
H	-2.367083	-0.410724	3.120077
O	1.214982	-1.061143	-0.175861
H	0.949503	-1.714810	-0.856009
H	2.115142	-0.733249	-0.418565
O	1.283468	2.293185	2.783899
H	0.910266	2.999353	3.320594
H	0.620468	1.573582	2.835131
O	-1.279544	-3.618169	0.455535
H	-0.829411	-3.458008	-0.391885
H	-0.672267	-3.239198	1.115669
O	3.641363	-0.112311	-0.813533
H	3.922105	-0.636109	-1.570047
H	3.366081	0.755884	-1.198920
O	-0.914714	2.778479	-1.129390
H	-0.144020	3.115688	-0.633651
H	-1.135715	1.950221	-0.653039
O	0.532610	-2.198086	2.151869
H	1.268234	-2.653508	2.572832
H	1.360089	2.977203	1.212434
H	0.905492	-1.794311	1.332406
H	1.607166	4.326723	0.485588

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	H45	0.961416
O1	H43	0.987403
H2	O10	0.980436
H3	O12	0.992633
O4	H5	0.981011
O4	H8	0.977058
O6	H9	0.974862
O6	H7	0.976148
O10	H11	0.989675
O12	H13	0.963025
O14	H16	0.961510
O14	H15	0.988839
O17	H19	0.975982
O17	H18	0.986220
O20	H21	0.962259
O20	H22	0.981142
O23	H24	0.961640
O23	H25	0.974807
O26	H28	0.988285
O26	H27	0.979980
O29	H30	0.962286
O29	H31	0.979807
O32	H34	0.973746
O32	H33	0.972827
O35	H37	0.988972
O35	H36	0.962026
O38	H39	0.976441
O38	H40	0.980695
O41	H44	0.986709
O41	H42	0.962165

Solvation input


CPCM Dielectric	-0.10625791Eh
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	-1144.33973816	Eh
Nuclear Repulsion	1446.62816483	Eh
Electronic Energy	-2590.96790299	Eh
One Electron Energy	-4463.01905683	Eh
Two Electron Energy	1872.05115384	Eh
Potential Energy	-2281.43793951	Eh
Kinetic Energy	1137.09820135	Eh
Virial Ratio	2.00636844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.05189	0.33611	2.38800
y	-0.05012	0.12016	0.07004
z	-0.21967	-0.07630	-0.29598
μ [Debye]			6.11884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33973816	Eh
Dispersion correction	-0.0202909	Eh
Final Single Point Energy	-1144.21621359	Eh
CPCM Dielectric	-0.10625791	Eh
Nuclear Repulsion	1446.62816483	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF802_orca
O	1.399983	3.404999	0.322818
H	-0.284480	-0.050714	-0.068760
H	-0.159543	1.976590	-2.414497
O	-3.021165	-1.478283	0.369257
H	-2.453069	-2.278068	0.391444
O	2.761057	2.209657	-1.816351
H	2.363815	2.648200	-1.039877
H	-3.195468	-1.280798	1.310334
H	1.990081	1.908410	-2.330971
O	-1.115301	0.415305	0.163197
H	-1.826497	-0.272125	0.135288
O	0.331560	1.424865	-3.077360
H	0.219086	1.882942	-3.916953
O	0.053772	-2.802091	-1.931827
H	-0.449347	-2.110164	-2.427058
H	0.568933	-3.283645	-2.585939
O	-0.641874	0.285658	2.835369
H	-0.858611	0.429246	1.884263
H	-0.169247	-0.568016	2.812109
O	-1.303315	-0.812049	-3.105400
H	-1.946703	-0.597255	-2.422141
H	-0.698414	-0.040225	-3.113896
O	-3.245511	-0.832313	3.103037
H	-3.105722	-1.693221	3.508966
H	-2.365390	-0.413111	3.125008
O	1.209094	-1.060579	-0.177979
H	0.945274	-1.713738	-0.859052
H	2.109853	-0.732223	-0.417736
O	1.288388	2.292750	2.784978
H	0.916466	2.997745	3.324196
H	0.625435	1.573311	2.835871
O	-1.279505	-3.621717	0.454195
H	-0.828797	-3.462530	-0.393043
H	-0.672224	-3.243862	1.114770
O	3.638300	-0.111458	-0.805387
H	3.921093	-0.635293	-1.561308
H	3.366155	0.757453	-1.191227
O	-0.916202	2.781000	-1.137261
H	-0.147399	3.118775	-0.639435
H	-1.139183	1.953439	-0.660506
O	0.531759	-2.197106	2.152767
H	1.268842	-2.650265	2.573767
H	1.360137	2.979275	1.212814
H	0.902399	-1.795839	1.331144
H	1.604651	4.330400	0.487272

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	H45	0.961926
O1	H43	0.987381
H2	O10	0.980429
H3	O12	0.992457
O4	H5	0.981265
O4	H8	0.977245
O6	H9	0.974673
O6	H7	0.976234
O10	H11	0.989514
O12	H13	0.963017
O14	H16	0.961846
O14	H15	0.988507
O17	H19	0.976052
O17	H18	0.986000
O20	H21	0.962771
O20	H22	0.980658
O23	H24	0.962020
O23	H25	0.975103
O26	H28	0.988265
O26	H27	0.979836
O29	H30	0.962341
O29	H31	0.979637
O32	H34	0.973614
O32	H33	0.972775
O35	H37	0.988909
O35	H36	0.962181
O38	H39	0.976207
O38	H40	0.980751
O41	H44	0.986638
O41	H42	0.962229

Solvation input


CPCM Dielectric	-0.10645765Eh
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	-1144.33942927	Eh
Nuclear Repulsion	1445.61748898	Eh
Electronic Energy	-2589.95691825	Eh
One Electron Energy	-4460.99267239	Eh
Two Electron Energy	1871.03575415	Eh
Potential Energy	-2281.42424689	Eh
Kinetic Energy	1137.08481762	Eh
Virial Ratio	2.00638001

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.06429	0.33736	2.40165
y	-0.05209	0.11523	0.06314
z	-0.21913	-0.07517	-0.29430
μ [Debye]			6.15227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33942927	Eh
Dispersion correction	-0.02026097	Eh
Final Single Point Energy	-1144.2161736	Eh
CPCM Dielectric	-0.10645765	Eh
Nuclear Repulsion	1445.61748898	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF802_orca
O	1.395597	3.410384	0.323990
H	-0.293960	-0.047343	-0.073360
H	-0.150657	1.975991	-2.425269
O	-3.024218	-1.484245	0.378375
H	-2.454672	-2.283412	0.399088
O	2.768117	2.217728	-1.807910
H	2.366265	2.657013	-1.034026
H	-3.196627	-1.286383	1.320088
H	2.001419	1.915794	-2.327958
O	-1.124808	0.418815	0.158856
H	-1.835189	-0.269645	0.135945
O	0.343361	1.423203	-3.085015
H	0.234657	1.880659	-3.925523
O	0.051145	-2.807489	-1.940265
H	-0.451862	-2.115790	-2.435071
H	0.567517	-3.287297	-2.595469
O	-0.639601	0.285435	2.835096
H	-0.855482	0.435655	1.885263
H	-0.167793	-0.568590	2.809793
O	-1.306757	-0.811247	-3.108718
H	-1.944942	-0.593080	-2.420925
H	-0.698774	-0.042725	-3.124321
O	-3.239221	-0.840728	3.116180
H	-3.096091	-1.700891	3.523762
H	-2.360284	-0.417838	3.136556
O	1.198176	-1.058657	-0.181655
H	0.936969	-1.713515	-0.861597
H	2.099953	-0.729601	-0.416114
O	1.296328	2.289809	2.785684
H	0.929119	2.994402	3.328784
H	0.631789	1.572134	2.836997
O	-1.278178	-3.629612	0.451703
H	-0.831346	-3.467777	-0.396780
H	-0.672058	-3.251504	1.112836
O	3.632914	-0.109640	-0.792005
H	3.920377	-0.632989	-1.546834
H	3.365811	0.760597	-1.178529
O	-0.918561	2.784560	-1.149676
H	-0.151770	3.123411	-0.649713
H	-1.144494	1.958077	-0.672369
O	0.528893	-2.196128	2.151535
H	1.269255	-2.644126	2.572400
H	1.360265	2.982437	1.213160
H	0.895520	-1.791235	1.329626
H	1.600222	4.336364	0.489438

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	H45	0.962644
O1	H43	0.987426
H2	O10	0.980579
H3	O12	0.992418
O4	H5	0.981570
O4	H8	0.977598
O6	H9	0.974392
O6	H7	0.976398
O10	H11	0.989517
O12	H13	0.963087
O14	H16	0.962366
O14	H15	0.988077
O17	H19	0.976013
O17	H18	0.985573
O20	H21	0.963294
O20	H22	0.980058
O23	H24	0.962543
O23	H25	0.975593
O26	H28	0.988155
O26	H27	0.979484
O29	H30	0.962420
O29	H31	0.979440
O32	H34	0.973367
O32	H33	0.972509
O35	H37	0.988968
O35	H36	0.962443
O38	H40	0.980786
O38	H39	0.976090
O41	H44	0.986858
O41	H42	0.962271

Solvation input


CPCM Dielectric	-0.10648265Eh
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	-1144.33917081	Eh
Nuclear Repulsion	1444.34988455	Eh
Electronic Energy	-2588.68905536	Eh
One Electron Energy	-4458.47975650	Eh
Two Electron Energy	1869.79070114	Eh
Potential Energy	-2281.40976989	Eh
Kinetic Energy	1137.07059908	Eh
Virial Ratio	2.00639237

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.08653	0.34151	2.42804
y	-0.02962	0.11139	0.08177
z	-0.21847	-0.07408	-0.29255
μ [Debye]			6.21970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33917081	Eh
Dispersion correction	-0.02022132	Eh
Final Single Point Energy	-1144.21625544	Eh
CPCM Dielectric	-0.10648265	Eh
Nuclear Repulsion	1444.34988455	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF802_orca
O	1.394626	3.410612	0.323462
H	-0.294112	-0.047616	-0.073384
H	-0.150761	1.975195	-2.424121
O	-3.024354	-1.482874	0.379364
H	-2.455747	-2.282372	0.398712
O	2.767326	2.217308	-1.807400
H	2.365585	2.656217	-1.033338
H	-3.196144	-1.286725	1.321325
H	2.000772	1.914710	-2.327172
O	-1.125506	0.417836	0.158243
H	-1.835690	-0.270877	0.135500
O	0.343997	1.422902	-3.083523
H	0.234637	1.879419	-3.924419
O	0.050604	-2.807355	-1.939634
H	-0.450703	-2.114896	-2.435300
H	0.567245	-3.287750	-2.593818
O	-0.639196	0.286717	2.833842
H	-0.860166	0.433433	1.884750
H	-0.168071	-0.567665	2.809397
O	-1.303745	-0.809517	-3.108462
H	-1.944167	-0.593810	-2.422714
H	-0.694960	-0.041368	-3.118880
O	-3.236662	-0.840310	3.116986
H	-3.093972	-1.700746	3.523380
H	-2.357439	-0.418438	3.136231
O	1.197320	-1.058039	-0.181909
H	0.935967	-1.712643	-0.862008
H	2.099284	-0.729273	-0.415733
O	1.297212	2.289582	2.784303
H	0.929875	2.993918	3.327475
H	0.633031	1.571520	2.835552
O	-1.278732	-3.628086	0.452009
H	-0.831850	-3.468034	-0.396684
H	-0.672046	-3.250455	1.112928
O	3.632220	-0.108724	-0.791866
H	3.920126	-0.631990	-1.546407
H	3.364918	0.761302	-1.178544
O	-0.917249	2.783613	-1.149364
H	-0.150668	3.122268	-0.648876
H	-1.143659	1.957196	-0.672608
O	0.528163	-2.194800	2.149898
H	1.267594	-2.643754	2.571088
H	1.357305	2.982553	1.212383
H	0.894692	-1.793139	1.326202
H	1.599472	4.336045	0.489290

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	H45	0.962230
O1	H43	0.987324
H2	O10	0.980567
H3	O12	0.992282
O4	H5	0.981267
O4	H8	0.977383
O6	H9	0.974337
O6	H7	0.976324
O10	H11	0.989547
O12	H13	0.963054
O14	H16	0.962109
O14	H15	0.988177
O17	H19	0.975974
O17	H18	0.985459
O20	H21	0.962767
O20	H22	0.980194
O23	H24	0.962220
O23	H25	0.975387
O26	H28	0.988079
O26	H27	0.979462
O29	H30	0.962321
O29	H31	0.979477
O32	H34	0.973389
O32	H33	0.972420
O35	H37	0.988896
O35	H36	0.962304
O38	H39	0.976126
O38	H40	0.980573
O41	H44	0.986990
O41	H42	0.962143

Solvation input


CPCM Dielectric	-0.10644280Eh
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	-1144.33928661	Eh
Nuclear Repulsion	1444.79271067	Eh
Electronic Energy	-2589.13199728	Eh
One Electron Energy	-4459.36159535	Eh
Two Electron Energy	1870.22959807	Eh
Potential Energy	-2281.42200415	Eh
Kinetic Energy	1137.08271754	Eh
Virial Ratio	2.00638174

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.07949	0.34195	2.42144
y	-0.04620	0.11289	0.06668
z	-0.21783	-0.07546	-0.29329
μ [Debye]			6.20211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33928661	Eh
Dispersion correction	-0.02023527	Eh
Final Single Point Energy	-1144.21626281	Eh
CPCM Dielectric	-0.1064428	Eh
Nuclear Repulsion	1444.79271067	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF802_orca
O	1.394626	3.410612	0.323462
H	-0.294112	-0.047616	-0.073384
H	-0.150761	1.975195	-2.424121
O	-3.024354	-1.482874	0.379364
H	-2.455747	-2.282372	0.398712
O	2.767326	2.217308	-1.807400
H	2.365585	2.656217	-1.033338
H	-3.196144	-1.286725	1.321325
H	2.000772	1.914710	-2.327172
O	-1.125506	0.417836	0.158243
H	-1.835690	-0.270877	0.135500
O	0.343997	1.422902	-3.083523
H	0.234637	1.879419	-3.924419
O	0.050604	-2.807355	-1.939634
H	-0.450703	-2.114896	-2.435300
H	0.567245	-3.287750	-2.593818
O	-0.639196	0.286717	2.833842
H	-0.860166	0.433433	1.884750
H	-0.168071	-0.567665	2.809397
O	-1.303745	-0.809517	-3.108462
H	-1.944167	-0.593810	-2.422714
H	-0.694960	-0.041368	-3.118880
O	-3.236662	-0.840310	3.116986
H	-3.093972	-1.700746	3.523380
H	-2.357439	-0.418438	3.136231
O	1.197320	-1.058039	-0.181909
H	0.935967	-1.712643	-0.862008
H	2.099284	-0.729273	-0.415733
O	1.297212	2.289582	2.784303
H	0.929875	2.993918	3.327475
H	0.633031	1.571520	2.835552
O	-1.278732	-3.628086	0.452009
H	-0.831850	-3.468034	-0.396684
H	-0.672046	-3.250455	1.112928
O	3.632220	-0.108724	-0.791866
H	3.920126	-0.631990	-1.546407
H	3.364918	0.761302	-1.178544
O	-0.917249	2.783613	-1.149364
H	-0.150668	3.122268	-0.648876
H	-1.143659	1.957196	-0.672608
O	0.528163	-2.194800	2.149898
H	1.267594	-2.643754	2.571088
H	1.357305	2.982553	1.212383
H	0.894692	-1.793139	1.326202
H	1.599472	4.336045	0.489290

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	H45	0.962230
O1	H43	0.987324
H2	O10	0.980567
H3	O12	0.992282
O4	H5	0.981267
O4	H8	0.977383
O6	H9	0.974337
O6	H7	0.976324
O10	H11	0.989547
O12	H13	0.963054
O14	H16	0.962109
O14	H15	0.988177
O17	H19	0.975974
O17	H18	0.985459
O20	H21	0.962767
O20	H22	0.980194
O23	H24	0.962220
O23	H25	0.975387
O26	H28	0.988079
O26	H27	0.979462
O29	H30	0.962321
O29	H31	0.979477
O32	H34	0.973389
O32	H33	0.972420
O35	H37	0.988896
O35	H36	0.962304
O38	H39	0.976126
O38	H40	0.980573
O41	H44	0.986990
O41	H42	0.962143

Solvation input


CPCM Dielectric	-0.10644342Eh
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	-1144.33926000	Eh
Nuclear Repulsion	1444.79271067	Eh
Electronic Energy	-2589.13197067	Eh
One Electron Energy	-4459.36002572	Eh
Two Electron Energy	1870.22805505	Eh
Potential Energy	-2281.42025115	Eh
Kinetic Energy	1137.08099115	Eh
Virial Ratio	2.00638325

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.07949	0.34189	2.42138
y	-0.04620	0.11288	0.06667
z	-0.21783	-0.07549	-0.29332
μ [Debye]			6.20196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33926	Eh
Dispersion correction	-0.02023527	Eh
Final Single Point Energy	-1144.2162362	Eh
CPCM Dielectric	-0.10644342	Eh
Nuclear Repulsion	1444.79271067	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF802_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496843
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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