/15H2O/15-agua/water CONF173

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF173_orca
O	0.514814	4.075897	-0.193200
H	-1.632172	2.169909	1.679937
H	3.080836	2.809406	-2.044439
O	0.763007	-0.602871	0.491704
H	0.209122	-0.709073	1.296473
O	-1.739459	2.647184	-0.120037
H	-0.935676	3.223980	-0.206581
H	0.161445	-0.191115	-0.170482
H	-2.478072	3.163363	-0.458905
O	-1.346143	1.956332	2.587527
H	-0.439071	2.317841	2.629622
O	2.341619	2.447478	-1.546152
H	2.001325	1.689474	-2.078041
O	1.299884	0.331033	-2.881181
H	0.430224	0.339808	-2.427299
H	1.745508	-0.441935	-2.518865
O	-2.065482	-2.829524	1.211730
H	-1.712770	-2.092511	1.739083
H	-1.300726	-3.435880	1.075270
O	2.686826	1.267347	0.967314
H	2.698217	1.713159	0.098292
H	2.026578	0.550578	0.843622
O	-2.536078	-1.791429	-1.164636
H	-2.391772	-2.174825	-0.253910
H	-3.483569	-1.821514	-1.329748
O	-0.751467	-3.094020	-2.768054
H	-1.445630	-2.641323	-2.244092
H	-0.888571	-4.026957	-2.586937
O	-0.956820	0.392030	-1.388669
H	-1.632282	-0.316436	-1.324949
H	-1.323191	1.206181	-0.980905
O	1.207540	3.016033	2.321920
H	1.740022	3.460124	2.989002
H	1.802793	2.348278	1.889254
O	0.057561	-4.481991	0.780078
H	0.559712	-4.472970	1.597029
H	0.583485	-3.937110	0.147218
O	1.360492	-2.850059	-0.969670
H	0.664259	-2.869262	-1.655650
H	1.179591	-2.044974	-0.444045
O	-0.910108	-0.671841	2.645716
H	-0.435139	-0.837717	3.466544
H	0.791962	3.869690	0.719313
H	-1.113975	0.300972	2.645824
H	1.126509	3.557379	-0.751154

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	0.976905
O1	H43	0.975711
H2	O10	0.975268
H3	O12	0.962145
O4	H8	0.984840
O4	H5	0.982711
O6	H9	0.962716
O6	H7	0.993102
O10	H11	0.977364
O12	H13	0.986548
O14	H16	0.962981
O14	H15	0.981017
O17	H19	0.985465
O17	H18	0.972469
O20	H21	0.976769
O20	H22	0.982336
O23	H24	0.998618
O23	H25	0.962240
O26	H27	0.980476
O26	H28	0.960194
O29	H31	0.981499
O29	H30	0.980935
O32	H33	0.962160
O32	H34	0.993691
O35	H37	0.986916
O35	H36	0.958982
O38	H40	0.978350
O38	H39	0.977588
O41	H44	0.993945
O41	H42	0.962740

Solvation input


CPCM Dielectric	-0.10047265Eh
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	-1144.34344651	Eh
Nuclear Repulsion	1450.78854637	Eh
Electronic Energy	-2595.13199289	Eh
One Electron Energy	-4471.38099137	Eh
Two Electron Energy	1876.24899848	Eh
Potential Energy	-2281.44884231	Eh
Kinetic Energy	1137.10539579	Eh
Virial Ratio	2.00636533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21925	-0.29136	-0.51060
y	0.90173	0.37673	1.27846
z	1.15840	-0.05643	1.10196
μ [Debye]			4.48215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34344651	Eh
Dispersion correction	-0.02056747	Eh
Final Single Point Energy	-1144.21850916	Eh
CPCM Dielectric	-0.10047265	Eh
Nuclear Repulsion	1450.78854637	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF173_orca
O	0.514852	4.079168	-0.194336
H	-1.630954	2.171891	1.682614
H	3.079038	2.811700	-2.047898
O	0.767573	-0.600938	0.493532
H	0.211761	-0.707744	1.296741
O	-1.737319	2.647006	-0.120444
H	-0.937190	3.229672	-0.197101
H	0.167643	-0.186909	-0.168114
H	-2.476868	3.162100	-0.458154
O	-1.346570	1.955523	2.589853
H	-0.439842	2.317644	2.632409
O	2.341014	2.448691	-1.548773
H	2.000127	1.689782	-2.079409
O	1.299371	0.332336	-2.882421
H	0.429496	0.340371	-2.429232
H	1.744134	-0.440519	-2.518911
O	-2.072046	-2.827062	1.214064
H	-1.716652	-2.090556	1.740557
H	-1.308921	-3.434540	1.077482
O	2.689449	1.269068	0.965299
H	2.700150	1.714599	0.096635
H	2.029308	0.552193	0.841232
O	-2.532254	-1.790647	-1.164007
H	-2.396448	-2.189116	-0.259467
H	-3.478583	-1.817357	-1.336498
O	-0.745658	-3.099060	-2.765324
H	-1.442097	-2.649981	-2.241470
H	-0.893669	-4.035333	-2.600851
O	-0.957132	0.393868	-1.385598
H	-1.632811	-0.314065	-1.317969
H	-1.325273	1.208414	-0.979129
O	1.207561	3.015509	2.321364
H	1.740727	3.459304	2.987852
H	1.803411	2.350849	1.886052
O	0.054257	-4.482100	0.779143
H	0.562589	-4.462856	1.595149
H	0.578007	-3.944144	0.140782
O	1.363248	-2.855256	-0.963824
H	0.669000	-2.870395	-1.653490
H	1.179020	-2.049724	-0.438039
O	-0.911646	-0.671815	2.645046
H	-0.438064	-0.842479	3.465292
H	0.791928	3.870936	0.717611
H	-1.114039	0.300867	2.647761
H	1.125517	3.559257	-0.751158

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	0.976355
O1	H43	0.975592
H2	O10	0.975075
H3	O12	0.962071
O4	H8	0.984435
O4	H5	0.982588
O6	H9	0.962446
O6	H7	0.992765
O10	H11	0.977291
O12	H13	0.986773
O14	H16	0.962943
O14	H15	0.980881
O17	H19	0.984908
O17	H18	0.972595
O20	H21	0.976314
O20	H22	0.982389
O23	H24	0.997704
O23	H25	0.962292
O26	H27	0.980368
O26	H28	0.962063
O29	H31	0.981952
O29	H30	0.980961
O32	H33	0.961991
O32	H34	0.993130
O35	H37	0.985503
O35	H36	0.961581
O38	H40	0.979424
O38	H39	0.978697
O41	H44	0.993519
O41	H42	0.962398

Solvation input


CPCM Dielectric	-0.10046136Eh
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	-1144.34341127	Eh
Nuclear Repulsion	1450.43557661	Eh
Electronic Energy	-2594.77898789	Eh
One Electron Energy	-4470.70065124	Eh
Two Electron Energy	1875.92166335	Eh
Potential Energy	-2281.44887410	Eh
Kinetic Energy	1137.10546282	Eh
Virial Ratio	2.00636524

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24052	-0.29345	-0.53396
y	0.89502	0.37971	1.27473
z	1.13545	-0.05979	1.07565
μ [Debye]			4.45148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34341127	Eh
Dispersion correction	-0.02055143	Eh
Final Single Point Energy	-1144.21855781	Eh
CPCM Dielectric	-0.10046136	Eh
Nuclear Repulsion	1450.43557661	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF173_orca
O	0.513493	4.085068	-0.193795
H	-1.630198	2.172871	1.688354
H	3.075665	2.815836	-2.053131
O	0.774367	-0.599359	0.495267
H	0.217200	-0.706289	1.297367
O	-1.735863	2.647729	-0.116856
H	-0.934872	3.227735	-0.198634
H	0.175306	-0.183236	-0.165246
H	-2.474599	3.163015	-0.455552
O	-1.346455	1.954498	2.595133
H	-0.439506	2.316028	2.636233
O	2.338842	2.451769	-1.553158
H	1.997524	1.691770	-2.082337
O	1.298145	0.334585	-2.883999
H	0.428278	0.342983	-2.431271
H	1.741624	-0.438084	-2.518450
O	-2.083236	-2.827530	1.216274
H	-1.726012	-2.091186	1.742389
H	-1.320730	-3.434357	1.079061
O	2.693793	1.272028	0.961631
H	2.702712	1.717245	0.093210
H	2.033772	0.554627	0.838140
O	-2.525886	-1.793450	-1.166249
H	-2.395812	-2.182426	-0.257909
H	-3.471723	-1.817006	-1.341907
O	-0.737348	-3.108365	-2.764773
H	-1.434795	-2.661300	-2.240872
H	-0.897232	-4.046857	-2.616427
O	-0.958073	0.396972	-1.381388
H	-1.632943	-0.311802	-1.312039
H	-1.328711	1.210184	-0.972849
O	1.208294	3.015549	2.320141
H	1.742953	3.458334	2.985945
H	1.803048	2.351387	1.883799
O	0.050204	-4.483707	0.777628
H	0.559792	-4.454004	1.594574
H	0.573291	-3.945756	0.140165
O	1.366641	-2.862194	-0.958693
H	0.672730	-2.876562	-1.649998
H	1.179007	-2.055254	-0.434675
O	-0.914589	-0.673598	2.642526
H	-0.443951	-0.849863	3.463017
H	0.792842	3.875489	0.716996
H	-1.115727	0.299077	2.647949
H	1.123892	3.565567	-0.750742

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	0.976042
O1	H43	0.975448
H2	O10	0.974908
H3	O12	0.961991
O4	H8	0.984027
O4	H5	0.982463
O6	H9	0.962271
O6	H7	0.992311
O10	H11	0.977215
O12	H13	0.986979
O14	H16	0.962973
O14	H15	0.980664
O17	H19	0.984115
O17	H18	0.972938
O20	H21	0.975937
O20	H22	0.982620
O23	H24	0.996646
O23	H25	0.962298
O26	H27	0.980190
O26	H28	0.963502
O29	H31	0.982645
O29	H30	0.981132
O32	H33	0.961880
O32	H34	0.992591
O35	H37	0.984566
O35	H36	0.963308
O38	H40	0.980282
O38	H39	0.979603
O41	H44	0.993269
O41	H42	0.962172

Solvation input


CPCM Dielectric	-0.10068404Eh
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	-1144.34329777	Eh
Nuclear Repulsion	1449.68453037	Eh
Electronic Energy	-2594.02782814	Eh
One Electron Energy	-4469.18483483	Eh
Two Electron Energy	1875.15700669	Eh
Potential Energy	-2281.44688539	Eh
Kinetic Energy	1137.10358762	Eh
Virial Ratio	2.00636680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25956	-0.29655	-0.55611
y	0.90576	0.38242	1.28817
z	1.12017	-0.06346	1.05671
μ [Debye]			4.46466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34329777	Eh
Dispersion correction	-0.02052823	Eh
Final Single Point Energy	-1144.21860311	Eh
CPCM Dielectric	-0.10068404	Eh
Nuclear Repulsion	1449.68453037	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF173_orca
O	0.512821	4.090580	-0.193681
H	-1.630039	2.172428	1.693830
H	3.072199	2.820479	-2.058784
O	0.780474	-0.599301	0.496316
H	0.222538	-0.706577	1.297685
O	-1.734949	2.648643	-0.113192
H	-0.935251	3.230407	-0.194726
H	0.181411	-0.182361	-0.163280
H	-2.474412	3.162678	-0.452354
O	-1.345909	1.953569	2.600332
H	-0.438468	2.314002	2.639722
O	2.336657	2.455330	-1.557808
H	1.995167	1.694900	-2.086304
O	1.296741	0.336718	-2.885535
H	0.427234	0.346112	-2.432627
H	1.739670	-0.435478	-2.518133
O	-2.093640	-2.827137	1.220100
H	-1.734957	-2.089412	1.743462
H	-1.331458	-3.433370	1.082728
O	2.698064	1.274611	0.957531
H	2.704628	1.719863	0.089149
H	2.038569	0.556216	0.835452
O	-2.520224	-1.795342	-1.168464
H	-2.397420	-2.184803	-0.259466
H	-3.465145	-1.815382	-1.349535
O	-0.730721	-3.115796	-2.766778
H	-1.427336	-2.668786	-2.242010
H	-0.895650	-4.053997	-2.625753
O	-0.957213	0.399786	-1.377393
H	-1.630927	-0.310159	-1.307438
H	-1.328832	1.212049	-0.967030
O	1.209507	3.015681	2.318883
H	1.744579	3.458377	2.984454
H	1.805005	2.353411	1.881163
O	0.044966	-4.485062	0.780141
H	0.553967	-4.448639	1.596767
H	0.568893	-3.947077	0.142707
O	1.368062	-2.868617	-0.955192
H	0.675040	-2.886012	-1.647559
H	1.179966	-2.058439	-0.436500
O	-0.916494	-0.675804	2.639377
H	-0.450509	-0.857433	3.461382
H	0.793583	3.879825	0.716416
H	-1.116863	0.296948	2.648317
H	1.121834	3.570549	-0.751544

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	0.975982
O1	H43	0.975460
H2	O10	0.974872
H3	O12	0.961942
O4	H8	0.983759
O4	H5	0.982341
O6	H9	0.962324
O6	H7	0.992277
O10	H11	0.977196
O12	H13	0.987004
O14	H16	0.963046
O14	H15	0.980437
O17	H19	0.983520
O17	H18	0.973036
O20	H21	0.975899
O20	H22	0.982817
O23	H24	0.996513
O23	H25	0.962322
O26	H27	0.980037
O26	H28	0.962970
O29	H31	0.982990
O29	H30	0.981227
O32	H33	0.961908
O32	H34	0.992380
O35	H37	0.985012
O35	H36	0.962957
O38	H40	0.980209
O38	H39	0.979772
O41	H44	0.993214
O41	H42	0.962197

Solvation input


CPCM Dielectric	-0.10082024Eh
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	-1144.34316398	Eh
Nuclear Repulsion	1448.93392718	Eh
Electronic Energy	-2593.27709117	Eh
One Electron Energy	-4467.67178784	Eh
Two Electron Energy	1874.39469667	Eh
Potential Energy	-2281.44236314	Eh
Kinetic Energy	1137.09919916	Eh
Virial Ratio	2.00637057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27407	-0.29859	-0.57266
y	0.91110	0.38478	1.29588
z	1.10780	-0.06573	1.04207
μ [Debye]			4.47035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34316398	Eh
Dispersion correction	-0.02050383	Eh
Final Single Point Energy	-1144.21862489	Eh
CPCM Dielectric	-0.10082024	Eh
Nuclear Repulsion	1448.93392718	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF173_orca
O	0.511497	4.096142	-0.193582
H	-1.630171	2.171822	1.700520
H	3.068447	2.826284	-2.064867
O	0.786554	-0.600584	0.496806
H	0.227803	-0.708223	1.297443
O	-1.734910	2.649829	-0.107697
H	-0.935989	3.232473	-0.191026
H	0.187310	-0.183593	-0.162400
H	-2.475097	3.162667	-0.447416
O	-1.344186	1.951558	2.606058
H	-0.436767	2.312097	2.644155
O	2.333629	2.460835	-1.563066
H	1.992810	1.699619	-2.090736
O	1.294518	0.339728	-2.887027
H	0.425900	0.349090	-2.432676
H	1.738394	-0.431915	-2.519510
O	-2.105136	-2.825583	1.223516
H	-1.745214	-2.088082	1.746443
H	-1.344143	-3.432869	1.087342
O	2.702351	1.277920	0.952269
H	2.706828	1.723298	0.083840
H	2.044224	0.557954	0.831589
O	-2.514177	-1.797800	-1.172535
H	-2.396475	-2.184302	-0.261623
H	-3.458426	-1.815813	-1.356885
O	-0.724523	-3.122849	-2.771312
H	-1.420380	-2.675070	-2.246622
H	-0.888413	-4.059786	-2.630148
O	-0.954908	0.402149	-1.372603
H	-1.627876	-0.308688	-1.305391
H	-1.326950	1.213879	-0.961398
O	1.211418	3.016635	2.316908
H	1.746973	3.458832	2.982531
H	1.806954	2.354775	1.878765
O	0.037321	-4.484860	0.785511
H	0.545187	-4.447342	1.601532
H	0.564027	-3.948318	0.147785
O	1.367995	-2.876189	-0.953470
H	0.675573	-2.893012	-1.646081
H	1.182429	-2.066027	-0.435083
O	-0.918295	-0.679570	2.635664
H	-0.456317	-0.864142	3.459303
H	0.793517	3.884927	0.716037
H	-1.118225	0.293215	2.646822
H	1.120081	3.577088	-0.752875

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	0.976012
O1	H43	0.975476
H2	O10	0.974835
H3	O12	0.961933
O4	H8	0.983630
O4	H5	0.982247
O6	H9	0.962439
O6	H7	0.992317
O10	H11	0.977164
O12	H13	0.986936
O14	H16	0.963082
O14	H15	0.980316
O17	H19	0.983082
O17	H18	0.973090
O20	H21	0.975987
O20	H22	0.982876
O23	H24	0.996493
O23	H25	0.962245
O26	H27	0.979807
O26	H28	0.961581
O29	H31	0.983062
O29	H30	0.981169
O32	H33	0.961983
O32	H34	0.992316
O35	H37	0.985896
O35	H36	0.961887
O38	H40	0.979552
O38	H39	0.979511
O41	H44	0.993180
O41	H42	0.962222

Solvation input


CPCM Dielectric	-0.10082040Eh
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	-1144.34309965	Eh
Nuclear Repulsion	1448.16279178	Eh
Electronic Energy	-2592.50589143	Eh
One Electron Energy	-4466.12688444	Eh
Two Electron Energy	1873.62099301	Eh
Potential Energy	-2281.44468100	Eh
Kinetic Energy	1137.10158135	Eh
Virial Ratio	2.00636840

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27658	-0.29966	-0.57624
y	0.91236	0.38657	1.29893
z	1.10578	-0.06711	1.03867
μ [Debye]			4.47393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34309965	Eh
Dispersion correction	-0.02047751	Eh
Final Single Point Energy	-1144.2187134	Eh
CPCM Dielectric	-0.1008204	Eh
Nuclear Repulsion	1448.16279178	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF173_orca
O	0.510125	4.102335	-0.193050
H	-1.627887	2.167950	1.706054
H	3.064297	2.834035	-2.071374
O	0.791629	-0.602979	0.497114
H	0.232014	-0.711621	1.296870
O	-1.734983	2.651422	-0.101364
H	-0.937020	3.235177	-0.185999
H	0.192253	-0.185799	-0.161919
H	-2.476254	3.163638	-0.439833
O	-1.341882	1.948939	2.611735
H	-0.433975	2.308041	2.649488
O	2.330173	2.468598	-1.568470
H	1.988431	1.708367	-2.096778
O	1.292162	0.343825	-2.888658
H	0.423967	0.353752	-2.433197
H	1.736833	-0.427239	-2.520958
O	-2.117516	-2.824048	1.226404
H	-1.759191	-2.084834	1.748362
H	-1.355612	-3.430457	1.093319
O	2.706490	1.281422	0.945356
H	2.709991	1.726826	0.076867
H	2.048216	0.561546	0.826648
O	-2.507655	-1.800287	-1.177398
H	-2.394558	-2.186228	-0.265727
H	-3.451236	-1.817529	-1.364728
O	-0.714561	-3.126495	-2.773519
H	-1.412718	-2.680210	-2.251122
H	-0.881990	-4.064521	-2.641766
O	-0.951298	0.404062	-1.368064
H	-1.622645	-0.308078	-1.301147
H	-1.322605	1.215961	-0.956996
O	1.213954	3.017466	2.314665
H	1.749430	3.460762	2.979694
H	1.811336	2.358646	1.874413
O	0.026431	-4.486273	0.795636
H	0.533528	-4.446506	1.611411
H	0.552981	-3.952013	0.155234
O	1.367786	-2.886428	-0.946433
H	0.682465	-2.907532	-1.645504
H	1.183217	-2.071342	-0.436820
O	-0.921207	-0.684803	2.632488
H	-0.458383	-0.871275	3.455119
H	0.792907	3.890440	0.716148
H	-1.119241	0.288302	2.646769
H	1.116978	3.583198	-0.754200

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	0.976045
O1	H43	0.975452
H2	O10	0.974691
H3	O12	0.961974
O4	H8	0.983674
O4	H5	0.982131
O6	H9	0.962502
O6	H7	0.992309
O10	H11	0.977075
O12	H13	0.986837
O14	H16	0.963055
O14	H15	0.980462
O17	H19	0.982823
O17	H18	0.973280
O20	H21	0.976048
O20	H22	0.982669
O23	H24	0.996436
O23	H25	0.962151
O26	H27	0.979537
O26	H28	0.961917
O29	H31	0.982866
O29	H30	0.980983
O32	H33	0.962034
O32	H34	0.992336
O35	H37	0.986308
O35	H36	0.961362
O38	H40	0.978844
O38	H39	0.979189
O41	H44	0.993154
O41	H42	0.962133

Solvation input


CPCM Dielectric	-0.10087718Eh
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	-1144.34290764	Eh
Nuclear Repulsion	1447.38374756	Eh
Electronic Energy	-2591.72665520	Eh
One Electron Energy	-4464.57406333	Eh
Two Electron Energy	1872.84740814	Eh
Potential Energy	-2281.44290050	Eh
Kinetic Energy	1137.09999285	Eh
Virial Ratio	2.00636964

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27782	-0.30150	-0.57932
y	0.91389	0.38904	1.30292
z	1.07828	-0.07049	1.00779
μ [Debye]			4.43823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34290764	Eh
Dispersion correction	-0.02045087	Eh
Final Single Point Energy	-1144.21865539	Eh
CPCM Dielectric	-0.10087718	Eh
Nuclear Repulsion	1447.38374756	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF173_orca
O	0.508401	4.107176	-0.192346
H	-1.626990	2.167205	1.711562
H	3.059695	2.842040	-2.077643
O	0.796854	-0.605242	0.496558
H	0.236924	-0.714387	1.295829
O	-1.734792	2.652291	-0.095832
H	-0.938354	3.237769	-0.181320
H	0.197278	-0.187597	-0.162100
H	-2.477360	3.162962	-0.433786
O	-1.338972	1.945953	2.615996
H	-0.431033	2.304629	2.652822
O	2.326365	2.476414	-1.573654
H	1.986971	1.713776	-2.099918
O	1.289485	0.348150	-2.890868
H	0.422439	0.358427	-2.432860
H	1.735816	-0.421944	-2.523198
O	-2.127696	-2.821975	1.228050
H	-1.767283	-2.082648	1.748797
H	-1.367559	-3.431055	1.097166
O	2.709699	1.285468	0.938803
H	2.709766	1.731592	0.070752
H	2.053301	0.563837	0.821999
O	-2.501382	-1.802801	-1.181582
H	-2.394733	-2.187161	-0.268625
H	-3.444225	-1.817994	-1.373353
O	-0.706638	-3.129577	-2.777340
H	-1.404695	-2.683605	-2.254761
H	-0.876789	-4.068348	-2.651195
O	-0.947902	0.405056	-1.363787
H	-1.617932	-0.308474	-1.300607
H	-1.320254	1.215517	-0.951334
O	1.216534	3.018878	2.312698
H	1.752990	3.461714	2.977229
H	1.813358	2.360693	1.870991
O	0.017065	-4.486890	0.804063
H	0.520817	-4.445021	1.622087
H	0.545047	-3.954539	0.163680
O	1.366803	-2.896128	-0.941406
H	0.683444	-2.915890	-1.642205
H	1.186087	-2.079355	-0.433713
O	-0.921417	-0.688906	2.628723
H	-0.463313	-0.879500	3.453237
H	0.793468	3.894249	0.715845
H	-1.117863	0.284331	2.647327
H	1.113757	3.589146	-0.756049

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	0.975998
O1	H43	0.975404
H2	O10	0.974632
H3	O12	0.962008
O4	H8	0.983742
O4	H5	0.981972
O6	H9	0.962499
O6	H7	0.992172
O10	H11	0.976912
O12	H13	0.986792
O14	H16	0.963035
O14	H15	0.980635
O17	H19	0.982811
O17	H18	0.973488
O20	H21	0.975981
O20	H22	0.982473
O23	H24	0.996292
O23	H25	0.962268
O26	H27	0.979420
O26	H28	0.962369
O29	H31	0.982655
O29	H30	0.980845
O32	H33	0.962024
O32	H34	0.992226
O35	H37	0.986029
O35	H36	0.961604
O38	H40	0.978534
O38	H39	0.979025
O41	H44	0.993039
O41	H42	0.962293

Solvation input


CPCM Dielectric	-0.10096163Eh
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	-1144.34284159	Eh
Nuclear Repulsion	1446.80272697	Eh
Electronic Energy	-2591.14556856	Eh
One Electron Energy	-4463.41982903	Eh
Two Electron Energy	1872.27426047	Eh
Potential Energy	-2281.44216865	Eh
Kinetic Energy	1137.09932706	Eh
Virial Ratio	2.00637017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28470	-0.30308	-0.58778
y	0.91113	0.39091	1.30204
z	1.07416	-0.07214	1.00202
μ [Debye]			4.43529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34284159	Eh
Dispersion correction	-0.02043044	Eh
Final Single Point Energy	-1144.21867105	Eh
CPCM Dielectric	-0.10096163	Eh
Nuclear Repulsion	1446.80272697	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF173_orca
O	0.508401	4.107176	-0.192346
H	-1.626990	2.167205	1.711562
H	3.059695	2.842040	-2.077643
O	0.796854	-0.605242	0.496558
H	0.236924	-0.714387	1.295829
O	-1.734792	2.652291	-0.095832
H	-0.938354	3.237769	-0.181320
H	0.197278	-0.187597	-0.162100
H	-2.477360	3.162962	-0.433786
O	-1.338972	1.945953	2.615996
H	-0.431033	2.304629	2.652822
O	2.326365	2.476414	-1.573654
H	1.986971	1.713776	-2.099918
O	1.289485	0.348150	-2.890868
H	0.422439	0.358427	-2.432860
H	1.735816	-0.421944	-2.523198
O	-2.127696	-2.821975	1.228050
H	-1.767283	-2.082648	1.748797
H	-1.367559	-3.431055	1.097166
O	2.709699	1.285468	0.938803
H	2.709766	1.731592	0.070752
H	2.053301	0.563837	0.821999
O	-2.501382	-1.802801	-1.181582
H	-2.394733	-2.187161	-0.268625
H	-3.444225	-1.817994	-1.373353
O	-0.706638	-3.129577	-2.777340
H	-1.404695	-2.683605	-2.254761
H	-0.876789	-4.068348	-2.651195
O	-0.947902	0.405056	-1.363787
H	-1.617932	-0.308474	-1.300607
H	-1.320254	1.215517	-0.951334
O	1.216534	3.018878	2.312698
H	1.752990	3.461714	2.977229
H	1.813358	2.360693	1.870991
O	0.017065	-4.486890	0.804063
H	0.520817	-4.445021	1.622087
H	0.545047	-3.954539	0.163680
O	1.366803	-2.896128	-0.941406
H	0.683444	-2.915890	-1.642205
H	1.186087	-2.079355	-0.433713
O	-0.921417	-0.688906	2.628723
H	-0.463313	-0.879500	3.453237
H	0.793468	3.894249	0.715845
H	-1.117863	0.284331	2.647327
H	1.113757	3.589146	-0.756049

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	0.975998
O1	H43	0.975404
H2	O10	0.974632
H3	O12	0.962008
O4	H8	0.983742
O4	H5	0.981972
O6	H9	0.962499
O6	H7	0.992172
O10	H11	0.976912
O12	H13	0.986792
O14	H16	0.963035
O14	H15	0.980635
O17	H19	0.982811
O17	H18	0.973488
O20	H21	0.975981
O20	H22	0.982473
O23	H24	0.996292
O23	H25	0.962268
O26	H27	0.979420
O26	H28	0.962369
O29	H31	0.982655
O29	H30	0.980845
O32	H33	0.962024
O32	H34	0.992226
O35	H37	0.986029
O35	H36	0.961604
O38	H40	0.978534
O38	H39	0.979025
O41	H44	0.993039
O41	H42	0.962293

Solvation input


CPCM Dielectric	-0.10096183Eh
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	-1144.34284611	Eh
Nuclear Repulsion	1446.80272697	Eh
Electronic Energy	-2591.14557308	Eh
One Electron Energy	-4463.41993498	Eh
Two Electron Energy	1872.27436190	Eh
Potential Energy	-2281.44233405	Eh
Kinetic Energy	1137.09948794	Eh
Virial Ratio	2.00637003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28470	-0.30313	-0.58783
y	0.91113	0.39088	1.30201
z	1.07416	-0.07215	1.00201
μ [Debye]			4.43527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34284611	Eh
Dispersion correction	-0.02043044	Eh
Final Single Point Energy	-1144.21867557	Eh
CPCM Dielectric	-0.10096183	Eh
Nuclear Repulsion	1446.80272697	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF173_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496745
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