/15H2O/15-agua/water CONF58

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF58_orca
O	2.847096	3.481366	-1.339832
H	-1.230848	2.938265	0.654373
H	0.427070	2.094352	-0.338679
O	3.434375	-0.472829	0.415813
H	2.953358	0.066146	1.069411
O	2.669336	0.768841	-1.977829
H	2.795037	1.721858	-1.800240
H	3.237643	-0.040153	-0.440675
H	1.734126	0.614797	-1.789996
O	-2.198879	2.829640	0.728801
H	-2.554287	3.713045	0.872299
O	0.600180	2.852371	0.248060
H	1.049458	2.437079	1.010199
O	-2.614449	1.148471	-1.547726
H	-2.592876	1.824696	-0.848322
H	-3.034998	0.375679	-1.120154
O	-1.923518	-3.130319	-0.564840
H	-1.311792	-2.876321	-1.272413
H	-1.348211	-3.192792	0.219883
O	-2.809673	0.442690	2.113342
H	-2.675616	1.324583	1.721003
H	-3.177604	-0.092118	1.385109
O	-3.553008	-1.040178	-0.144344
H	-4.450768	-1.357204	-0.285450
H	-2.961793	-1.817613	-0.301272
O	2.144439	-2.870470	-0.052109
H	2.594350	-2.025094	0.167538
H	1.624535	-2.671742	-0.853543
O	-0.081182	0.311170	-1.041746
H	-0.985247	0.609049	-1.306549
H	-0.164031	0.031510	-0.101784
O	-0.022349	-3.064318	1.484242
H	0.110670	-3.644678	2.241125
H	0.833090	-3.056818	0.978925
O	-0.275440	-0.375286	1.626047
H	-0.225203	-1.353066	1.688879
H	-1.187973	-0.109824	1.891630
O	0.361633	-2.176690	-2.108533
H	0.209623	-1.257572	-1.798082
H	0.691565	-2.091309	-3.010392
O	1.843984	1.147082	2.111708
H	2.024926	1.285777	3.045397
H	2.511368	3.940796	-2.116831
H	1.058106	0.553930	2.067712
H	2.069707	3.403925	-0.754720

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	H43	0.963077
O1	H45	0.976057
H2	O10	0.976946
H3	O12	0.974075
O4	H5	0.974198
O4	H8	0.979532
O6	H9	0.966245
O6	H7	0.977538
O10	H11	0.962970
O12	H13	0.977330
O14	H15	0.973094
O14	H16	0.978206
O17	H19	0.975024
O17	H18	0.969218
O20	H21	0.974493
O20	H22	0.975559
O23	H25	0.989225
O23	H24	0.962491
O26	H27	0.982510
O26	H28	0.975751
O29	H31	0.984176
O29	H30	0.988021
O32	H33	0.963008
O32	H34	0.993568
O35	H36	0.981084
O35	H37	0.986773
O38	H40	0.964103
O38	H39	0.981970
O41	H42	0.961120
O41	H44	0.985581

Solvation input


CPCM Dielectric	-0.10194670Eh
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	-1144.34676694	Eh
Nuclear Repulsion	1472.52015005	Eh
Electronic Energy	-2616.86691699	Eh
One Electron Energy	-4513.94295049	Eh
Two Electron Energy	1897.07603350	Eh
Potential Energy	-2281.38742654	Eh
Kinetic Energy	1137.04065959	Eh
Virial Ratio	2.00642555

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.34867	-0.50191	-2.85058
y	1.37015	0.17174	1.54189
z	0.80928	0.23601	1.04529
μ [Debye]			8.65550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34676694	Eh
Dispersion correction	-0.0213746	Eh
Final Single Point Energy	-1144.21877381	Eh
CPCM Dielectric	-0.1019467	Eh
Nuclear Repulsion	1472.52015005	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF58_orca
O	2.849403	3.484681	-1.337931
H	-1.230147	2.939435	0.653616
H	0.426297	2.098885	-0.338415
O	3.431861	-0.475339	0.414867
H	2.951329	0.062168	1.069603
O	2.669264	0.767163	-1.972780
H	2.799211	1.718798	-1.789172
H	3.239339	-0.036964	-0.438772
H	1.731168	0.618708	-1.785861
O	-2.197093	2.828669	0.729084
H	-2.553072	3.711407	0.869651
O	0.600156	2.854964	0.249883
H	1.050773	2.435980	1.008939
O	-2.611531	1.146252	-1.543721
H	-2.592006	1.821678	-0.843706
H	-3.036387	0.374500	-1.118098
O	-1.921760	-3.128222	-0.566943
H	-1.308485	-2.869188	-1.271420
H	-1.347232	-3.192867	0.219015
O	-2.806938	0.440519	2.110096
H	-2.678506	1.322928	1.717444
H	-3.179725	-0.093573	1.383320
O	-3.557006	-1.042353	-0.144040
H	-4.453333	-1.361753	-0.285773
H	-2.962562	-1.818028	-0.300801
O	2.142082	-2.871058	-0.052545
H	2.593756	-2.025906	0.164038
H	1.626427	-2.672982	-0.857219
O	-0.079353	0.311404	-1.043668
H	-0.984423	0.606761	-1.307275
H	-0.162362	0.029443	-0.104128
O	-0.020304	-3.062511	1.484966
H	0.112940	-3.638930	2.243896
H	0.834622	-3.056070	0.979482
O	-0.274145	-0.373737	1.621551
H	-0.222427	-1.351700	1.686468
H	-1.186300	-0.109681	1.887806
O	0.362547	-2.175799	-2.105035
H	0.210262	-1.255463	-1.798495
H	0.672148	-2.095142	-3.013066
O	1.844580	1.148864	2.108607
H	2.023766	1.290233	3.043081
H	2.508165	3.933410	-2.117868
H	1.056224	0.557618	2.066971
H	2.074684	3.403507	-0.750193

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	H43	0.962342
O1	H45	0.975815
H2	O10	0.976191
H3	O12	0.973641
O4	H5	0.973912
O4	H8	0.978743
O6	H9	0.967988
O6	H7	0.977859
O10	H11	0.962136
O12	H13	0.977123
O14	H15	0.972935
O14	H16	0.978396
O17	H19	0.975700
O17	H18	0.969274
O20	H21	0.974328
O20	H22	0.975924
O23	H25	0.989752
O23	H24	0.962033
O26	H27	0.982446
O26	H28	0.976030
O29	H31	0.984443
O29	H30	0.987864
O32	H33	0.962282
O32	H34	0.993204
O35	H36	0.981479
O35	H37	0.986227
O38	H40	0.962745
O38	H39	0.981925
O41	H42	0.961943
O41	H44	0.986312

Solvation input


CPCM Dielectric	-0.10180761Eh
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	-1144.34701198	Eh
Nuclear Repulsion	1473.08251376	Eh
Electronic Energy	-2617.42952573	Eh
One Electron Energy	-4515.07315211	Eh
Two Electron Energy	1897.64362638	Eh
Potential Energy	-2281.39600581	Eh
Kinetic Energy	1137.04899383	Eh
Virial Ratio	2.00641838

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.37171	-0.50226	-2.87397
y	1.36525	0.17318	1.53844
z	0.80596	0.23357	1.03953
μ [Debye]			8.69692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34701198	Eh
Dispersion correction	-0.021392	Eh
Final Single Point Energy	-1144.21885431	Eh
CPCM Dielectric	-0.10180761	Eh
Nuclear Repulsion	1473.08251376	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF58_orca
O	2.854082	3.489634	-1.331576
H	-1.228860	2.939492	0.655970
H	0.427447	2.107878	-0.338444
O	3.429753	-0.480772	0.415733
H	2.948493	0.056630	1.069567
O	2.668989	0.765304	-1.959460
H	2.801750	1.716616	-1.776634
H	3.236850	-0.042547	-0.437370
H	1.727661	0.624171	-1.773006
O	-2.195230	2.826761	0.728369
H	-2.552069	3.709304	0.863452
O	0.600426	2.860733	0.253378
H	1.051252	2.435811	1.009186
O	-2.607493	1.140729	-1.537177
H	-2.587226	1.814885	-0.835893
H	-3.036397	0.370266	-1.112965
O	-1.917435	-3.122651	-0.570048
H	-1.299742	-2.855812	-1.268499
H	-1.346209	-3.190078	0.218698
O	-2.804574	0.435727	2.105037
H	-2.678688	1.318038	1.711728
H	-3.180620	-0.097648	1.378856
O	-3.564879	-1.047820	-0.143249
H	-4.459122	-1.371425	-0.286301
H	-2.965145	-1.819761	-0.301531
O	2.140312	-2.872796	-0.054875
H	2.591466	-2.026525	0.159511
H	1.626125	-2.674477	-0.861004
O	-0.075253	0.311592	-1.048865
H	-0.981568	0.607183	-1.308876
H	-0.156859	0.030521	-0.108301
O	-0.015417	-3.057999	1.485795
H	0.119880	-3.626663	2.249502
H	0.837684	-3.054530	0.977165
O	-0.271792	-0.370455	1.612390
H	-0.218285	-1.348731	1.679669
H	-1.184393	-0.108261	1.878120
O	0.359113	-2.175077	-2.098808
H	0.211621	-1.251816	-1.797956
H	0.633411	-2.104266	-3.018847
O	1.843543	1.154221	2.102907
H	2.018233	1.299219	3.038462
H	2.506964	3.919285	-2.119249
H	1.056502	0.559581	2.062941
H	2.081549	3.407212	-0.741976

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	H43	0.962039
O1	H45	0.975310
H2	O10	0.975613
H3	O12	0.973122
O4	H5	0.973607
O4	H8	0.978283
O6	H9	0.969939
O6	H7	0.977776
O10	H11	0.961490
O12	H13	0.977266
O14	H15	0.972983
O14	H16	0.978533
O17	H19	0.976200
O17	H18	0.969836
O20	H21	0.974172
O20	H22	0.976339
O23	H25	0.990266
O23	H24	0.961694
O26	H27	0.982688
O26	H28	0.976505
O29	H31	0.985049
O29	H30	0.988123
O32	H33	0.961734
O32	H34	0.993226
O35	H36	0.982046
O35	H37	0.986001
O38	H40	0.962666
O38	H39	0.982180
O41	H42	0.962707
O41	H44	0.987232

Solvation input


CPCM Dielectric	-0.10203181Eh
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	-1144.34746541	Eh
Nuclear Repulsion	1474.09024146	Eh
Electronic Energy	-2618.43770687	Eh
One Electron Energy	-4517.06951606	Eh
Two Electron Energy	1898.63180919	Eh
Potential Energy	-2281.40268199	Eh
Kinetic Energy	1137.05521659	Eh
Virial Ratio	2.00641328

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.40268	-0.50044	-2.90311
y	1.35616	0.17790	1.53406
z	0.78814	0.22894	1.01708
μ [Debye]			8.73723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34746541	Eh
Dispersion correction	-0.02143007	Eh
Final Single Point Energy	-1144.21893448	Eh
CPCM Dielectric	-0.10203181	Eh
Nuclear Repulsion	1474.09024146	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF58_orca
O	2.857363	3.491543	-1.327991
H	-1.227829	2.939539	0.656689
H	0.429255	2.117137	-0.338728
O	3.426740	-0.487661	0.416182
H	2.948586	0.050553	1.071489
O	2.667013	0.763575	-1.949852
H	2.804192	1.713557	-1.764381
H	3.235281	-0.045212	-0.435834
H	1.725173	0.627031	-1.761108
O	-2.194220	2.824881	0.728378
H	-2.553022	3.707613	0.858437
O	0.601567	2.866379	0.257526
H	1.052396	2.436210	1.011083
O	-2.604146	1.136943	-1.532164
H	-2.583886	1.810074	-0.829515
H	-3.034057	0.366112	-1.109715
O	-1.913261	-3.117075	-0.571903
H	-1.290932	-2.846610	-1.265857
H	-1.346038	-3.186173	0.219227
O	-2.803095	0.430896	2.100924
H	-2.678857	1.313700	1.708201
H	-3.180867	-0.102023	1.375167
O	-3.569813	-1.052444	-0.143319
H	-4.463219	-1.378567	-0.286689
H	-2.967510	-1.822435	-0.301432
O	2.138540	-2.876260	-0.059510
H	2.590757	-2.030644	0.156859
H	1.623644	-2.674725	-0.864516
O	-0.071162	0.312405	-1.053525
H	-0.979112	0.606634	-1.311271
H	-0.150808	0.033380	-0.111748
O	-0.011246	-3.054193	1.486589
H	0.126796	-3.616695	2.254519
H	0.841316	-3.050838	0.976249
O	-0.269376	-0.368417	1.604402
H	-0.213402	-1.346707	1.672822
H	-1.182957	-0.108652	1.870142
O	0.349784	-2.174929	-2.095666
H	0.207553	-1.249357	-1.797693
H	0.606107	-2.111188	-3.021185
O	1.842428	1.158232	2.098729
H	2.012742	1.305964	3.034620
H	2.508138	3.911758	-2.119690
H	1.053638	0.565645	2.057986
H	2.085600	3.411694	-0.737334

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	H43	0.961939
O1	H45	0.975125
H2	O10	0.975806
H3	O12	0.972920
O4	H5	0.973516
O4	H8	0.978953
O6	H9	0.970222
O6	H7	0.977591
O10	H11	0.961702
O12	H13	0.977824
O14	H15	0.973258
O14	H16	0.978502
O17	H19	0.975911
O17	H18	0.970576
O20	H21	0.974171
O20	H22	0.976441
O23	H25	0.990280
O23	H24	0.961814
O26	H27	0.983047
O26	H28	0.976611
O29	H31	0.985466
O29	H30	0.988624
O32	H33	0.961863
O32	H34	0.993640
O35	H36	0.982276
O35	H37	0.986269
O38	H40	0.962471
O38	H39	0.982701
O41	H42	0.962665
O41	H44	0.987425

Solvation input


CPCM Dielectric	-0.10210806Eh
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	-1144.34782889	Eh
Nuclear Repulsion	1474.90416219	Eh
Electronic Energy	-2619.25199108	Eh
One Electron Energy	-4518.68842111	Eh
Two Electron Energy	1899.43643003	Eh
Potential Energy	-2281.40284354	Eh
Kinetic Energy	1137.05501465	Eh
Virial Ratio	2.00641377

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.41015	-0.49526	-2.90540
y	1.36426	0.18329	1.54755
z	0.79007	0.22585	1.01592
μ [Debye]			8.75662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34782889	Eh
Dispersion correction	-0.02146	Eh
Final Single Point Energy	-1144.21898334	Eh
CPCM Dielectric	-0.10210806	Eh
Nuclear Repulsion	1474.90416219	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF58_orca
O	2.879502	3.506691	-1.305883
H	-1.221529	2.940268	0.666479
H	0.440572	2.176913	-0.342026
O	3.413397	-0.527613	0.423573
H	2.946833	0.012913	1.084559
O	2.657032	0.755354	-1.885023
H	2.816232	1.700468	-1.696755
H	3.223709	-0.068965	-0.424672
H	1.710090	0.644096	-1.695574
O	-2.188321	2.813085	0.728515
H	-2.561702	3.696162	0.824733
O	0.607237	2.902742	0.283192
H	1.060172	2.441301	1.021869
O	-2.583978	1.114370	-1.503836
H	-2.561308	1.783303	-0.795094
H	-3.023702	0.344173	-1.090683
O	-1.886964	-3.085503	-0.582896
H	-1.234632	-2.792145	-1.247524
H	-1.347476	-3.165650	0.225030
O	-2.793471	0.400986	2.076831
H	-2.682481	1.287686	1.688835
H	-3.183295	-0.129667	1.354933
O	-3.595545	-1.080044	-0.143878
H	-4.483649	-1.421199	-0.290102
H	-2.977218	-1.836780	-0.308091
O	2.130890	-2.895537	-0.085252
H	2.582114	-2.049625	0.140545
H	1.611899	-2.684785	-0.885533
O	-0.046493	0.318439	-1.081287
H	-0.962411	0.608247	-1.326298
H	-0.115588	0.050612	-0.133011
O	0.015838	-3.030372	1.494199
H	0.173420	-3.552130	2.289450
H	0.858034	-3.045351	0.961345
O	-0.254522	-0.355964	1.556541
H	-0.185695	-1.334476	1.631515
H	-1.172584	-0.108646	1.824152
O	0.293528	-2.172034	-2.073335
H	0.184587	-1.230837	-1.797882
H	0.423791	-2.157053	-3.038817
O	1.831977	1.186570	2.076356
H	1.973648	1.351122	3.014507
H	2.513695	3.862392	-2.124920
H	1.047902	0.587013	2.026317
H	2.111931	3.439931	-0.709146

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	H43	0.964966
O1	H45	0.974534
H2	O10	0.977093
H3	O12	0.972370
O4	H5	0.973012
O4	H8	0.982781
O6	H9	0.972095
O6	H7	0.976745
O10	H11	0.963585
O12	H13	0.981693
O14	H15	0.974834
O14	H16	0.978395
O17	H19	0.974790
O17	H18	0.976384
O20	H21	0.974216
O20	H22	0.977083
O23	H25	0.990931
O23	H24	0.962547
O26	H27	0.984964
O26	H28	0.976841
O29	H31	0.987792
O29	H30	0.991426
O32	H33	0.964099
O32	H34	0.996721
O35	H36	0.983791
O35	H37	0.987735
O38	H40	0.974345
O38	H39	0.986709
O41	H42	0.962951
O41	H44	0.988305

Solvation input


CPCM Dielectric	-0.10288087Eh
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	-1144.34927443	Eh
Nuclear Repulsion	1479.43178175	Eh
Electronic Energy	-2623.78105618	Eh
One Electron Energy	-4527.74772821	Eh
Two Electron Energy	1903.96667203	Eh
Potential Energy	-2281.36291929	Eh
Kinetic Energy	1137.01364486	Eh
Virial Ratio	2.00645166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.49280	-0.46108	-2.95388
y	1.37085	0.21252	1.58338
z	0.74288	0.20485	0.94774
μ [Debye]			8.85286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34927443	Eh
Dispersion correction	-0.02162594	Eh
Final Single Point Energy	-1144.21873971	Eh
CPCM Dielectric	-0.10288087	Eh
Nuclear Repulsion	1479.43178175	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF58_orca
O	2.865875	3.495975	-1.320968
H	-1.225689	2.940011	0.661802
H	0.433639	2.140700	-0.340177
O	3.422831	-0.503440	0.419974
H	2.948406	0.035112	1.077353
O	2.663476	0.761071	-1.924839
H	2.807019	1.710173	-1.742809
H	3.229607	-0.056741	-0.431249
H	1.720040	0.631617	-1.739235
O	-2.192520	2.820560	0.728480
H	-2.557785	3.703053	0.845453
O	0.603471	2.880918	0.267107
H	1.055129	2.440021	1.015568
O	-2.597077	1.129439	-1.523069
H	-2.574949	1.801379	-0.818500
H	-3.029730	0.358712	-1.103662
O	-1.904185	-3.106574	-0.574409
H	-1.270721	-2.830897	-1.258668
H	-1.347670	-3.179360	0.222738
O	-2.799584	0.419421	2.092880
H	-2.680005	1.303919	1.702635
H	-3.180852	-0.113097	1.368581
O	-3.576788	-1.062270	-0.143873
H	-4.468582	-1.393296	-0.287937
H	-2.969431	-1.827727	-0.305174
O	2.134842	-2.883785	-0.071152
H	2.586519	-2.038150	0.149383
H	1.615829	-2.679507	-0.872535
O	-0.062551	0.314008	-1.063921
H	-0.972375	0.609497	-1.317190
H	-0.138473	0.040197	-0.119623
O	-0.000499	-3.045459	1.490855
H	0.146605	-3.592245	2.268750
H	0.847079	-3.050794	0.970253
O	-0.263550	-0.364302	1.587163
H	-0.202975	-1.342631	1.657705
H	-1.178697	-0.108804	1.853874
O	0.320551	-2.174127	-2.091895
H	0.194113	-1.243576	-1.798441
H	0.551187	-2.124406	-3.021748
O	1.837230	1.170144	2.091692
H	1.995997	1.324194	3.028144
H	2.512511	3.897203	-2.120229
H	1.053478	0.571295	2.045155
H	2.094922	3.423149	-0.728499

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	H43	0.961597
O1	H45	0.975034
H2	O10	0.976461
H3	O12	0.972399
O4	H5	0.973275
O4	H8	0.980539
O6	H9	0.970195
O6	H7	0.977003
O10	H11	0.962234
O12	H13	0.979070
O14	H15	0.973864
O14	H16	0.978320
O17	H19	0.974910
O17	H18	0.972360
O20	H21	0.974129
O20	H22	0.976499
O23	H25	0.990366
O23	H24	0.962096
O26	H27	0.983741
O26	H28	0.976380
O29	H31	0.986121
O29	H30	0.989565
O32	H33	0.962151
O32	H34	0.994708
O35	H36	0.982738
O35	H37	0.986868
O38	H40	0.959318
O38	H39	0.983884
O41	H42	0.962227
O41	H44	0.987448

Solvation input


CPCM Dielectric	-0.10213381Eh
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	-1144.34840700	Eh
Nuclear Repulsion	1476.43854137	Eh
Electronic Energy	-2620.78694837	Eh
One Electron Energy	-4521.74757546	Eh
Two Electron Energy	1900.96062709	Eh
Potential Energy	-2281.41729236	Eh
Kinetic Energy	1137.06888536	Eh
Virial Ratio	2.00640201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.42125	-0.48004	-2.90130
y	1.36994	0.19460	1.56453
z	0.77715	0.21819	0.99534
μ [Debye]			8.75205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.348407	Eh
Dispersion correction	-0.02151458	Eh
Final Single Point Energy	-1144.21903967	Eh
CPCM Dielectric	-0.10213381	Eh
Nuclear Repulsion	1476.43854137	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF58_orca
O	2.868205	3.497010	-1.320108
H	-1.225601	2.941173	0.663500
H	0.434069	2.147233	-0.340566
O	3.421883	-0.507812	0.420428
H	2.949808	0.030344	1.079528
O	2.663074	0.761156	-1.920471
H	2.808895	1.709840	-1.737916
H	3.228328	-0.058345	-0.429486
H	1.719169	0.632810	-1.736164
O	-2.192260	2.819870	0.729331
H	-2.559979	3.701912	0.841604
O	0.603947	2.884711	0.269669
H	1.054993	2.440794	1.016928
O	-2.596014	1.130217	-1.522685
H	-2.573384	1.800862	-0.816855
H	-3.027970	0.358399	-1.104638
O	-1.902846	-3.106382	-0.575207
H	-1.266988	-2.830301	-1.257520
H	-1.349173	-3.180311	0.223571
O	-2.798694	0.416647	2.091895
H	-2.680025	1.301738	1.702950
H	-3.179926	-0.115597	1.367380
O	-3.575706	-1.063423	-0.145474
H	-4.467273	-1.395162	-0.289087
H	-2.967796	-1.828913	-0.305456
O	2.134524	-2.886819	-0.073670
H	2.587557	-2.042159	0.147861
H	1.615589	-2.681581	-0.874372
O	-0.061802	0.314710	-1.066244
H	-0.972132	0.609465	-1.318608
H	-0.136328	0.041572	-0.121588
O	0.001549	-3.045374	1.492311
H	0.152738	-3.586341	2.273542
H	0.848933	-3.049258	0.971641
O	-0.262251	-0.364576	1.583903
H	-0.199755	-1.342919	1.655036
H	-1.177854	-0.110637	1.850662
O	0.316395	-2.172734	-2.089352
H	0.192202	-1.240546	-1.799869
H	0.528861	-2.128946	-3.026478
O	1.836032	1.171986	2.091772
H	1.990532	1.329730	3.028342
H	2.513683	3.894491	-2.120841
H	1.050714	0.575360	2.043358
H	2.097712	3.426661	-0.726785

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	H43	0.961691
O1	H45	0.975008
H2	O10	0.976462
H3	O12	0.972172
O4	H5	0.973077
O4	H8	0.980733
O6	H9	0.970257
O6	H7	0.977032
O10	H11	0.962196
O12	H13	0.979235
O14	H15	0.973896
O14	H16	0.978291
O17	H19	0.974713
O17	H18	0.972670
O20	H21	0.974036
O20	H22	0.976496
O23	H25	0.990517
O23	H24	0.962064
O26	H27	0.983751
O26	H28	0.975981
O29	H31	0.986171
O29	H30	0.989580
O32	H33	0.962198
O32	H34	0.994571
O35	H36	0.982914
O35	H37	0.986901
O38	H40	0.961907
O38	H39	0.983971
O41	H42	0.962246
O41	H44	0.987437

Solvation input


CPCM Dielectric	-0.10214729Eh
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	-1144.34845351	Eh
Nuclear Repulsion	1476.50501801	Eh
Electronic Energy	-2620.85347153	Eh
One Electron Energy	-4521.88003289	Eh
Two Electron Energy	1901.02656136	Eh
Potential Energy	-2281.39935627	Eh
Kinetic Energy	1137.05090275	Eh
Virial Ratio	2.00641796

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43255	-0.47778	-2.91033
y	1.37589	0.19649	1.57238
z	0.77200	0.21566	0.98766
μ [Debye]			8.77486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34845351	Eh
Dispersion correction	-0.02151503	Eh
Final Single Point Energy	-1144.21906781	Eh
CPCM Dielectric	-0.10214729	Eh
Nuclear Repulsion	1476.50501801	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF58_orca
O	2.868719	3.496209	-1.322446
H	-1.227303	2.941868	0.662476
H	0.433655	2.146090	-0.339236
O	3.422866	-0.507003	0.420970
H	2.950029	0.030470	1.079760
O	2.664049	0.762611	-1.923839
H	2.808273	1.711738	-1.741381
H	3.229837	-0.057720	-0.428879
H	1.720930	0.630732	-1.739587
O	-2.193818	2.821083	0.729239
H	-2.561131	3.702591	0.844735
O	0.603039	2.885317	0.268697
H	1.054019	2.444742	1.017539
O	-2.597588	1.134088	-1.526405
H	-2.575187	1.805507	-0.821505
H	-3.028064	0.362134	-1.107122
O	-1.904076	-3.111993	-0.574101
H	-1.270470	-2.836407	-1.258502
H	-1.349406	-3.183984	0.223986
O	-2.798852	0.417145	2.093993
H	-2.679489	1.302230	1.705494
H	-3.178236	-0.115381	1.368801
O	-3.569404	-1.061563	-0.147217
H	-4.461823	-1.391017	-0.290497
H	-2.963767	-1.829022	-0.307210
O	2.136136	-2.887727	-0.073629
H	2.587676	-2.042754	0.148332
H	1.616328	-2.683750	-0.873688
O	-0.063770	0.314708	-1.065611
H	-0.972732	0.611292	-1.319376
H	-0.139399	0.040855	-0.121583
O	0.001970	-3.047170	1.494923
H	0.154130	-3.589455	2.274843
H	0.847823	-3.053928	0.972297
O	-0.262212	-0.366210	1.586689
H	-0.201027	-1.344562	1.657572
H	-1.176909	-0.110699	1.854368
O	0.316523	-2.173491	-2.090239
H	0.188249	-1.242226	-1.800435
H	0.528491	-2.127815	-3.029241
O	1.833667	1.173582	2.095394
H	1.989903	1.329658	3.031740
H	2.515236	3.900091	-2.120891
H	1.050801	0.574069	2.046081
H	2.097957	3.425612	-0.729554

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	H43	0.962073
O1	H45	0.974976
H2	O10	0.976318
H3	O12	0.971972
O4	H5	0.972860
O4	H8	0.980489
O6	H9	0.969956
O6	H7	0.977207
O10	H11	0.961933
O12	H13	0.978904
O14	H15	0.973750
O14	H16	0.978274
O17	H19	0.974569
O17	H18	0.972527
O20	H21	0.973938
O20	H22	0.976432
O23	H25	0.990650
O23	H24	0.962019
O26	H27	0.983430
O26	H28	0.975654
O29	H31	0.985852
O29	H30	0.989227
O32	H33	0.962030
O32	H34	0.994309
O35	H36	0.982823
O35	H37	0.986716
O38	H40	0.963712
O38	H39	0.983715
O41	H42	0.962036
O41	H44	0.987283

Solvation input


CPCM Dielectric	-0.10208325Eh
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	-1144.34822572	Eh
Nuclear Repulsion	1475.83357398	Eh
Electronic Energy	-2620.18179970	Eh
One Electron Energy	-4520.55238121	Eh
Two Electron Energy	1900.37058151	Eh
Potential Energy	-2281.40123685	Eh
Kinetic Energy	1137.05301113	Eh
Virial Ratio	2.00641590

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43557	-0.47654	-2.91211
y	1.37488	0.19353	1.56841
z	0.77118	0.21559	0.98677
μ [Debye]			8.77345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34822572	Eh
Dispersion correction	-0.02148974	Eh
Final Single Point Energy	-1144.2190816	Eh
CPCM Dielectric	-0.10208325	Eh
Nuclear Repulsion	1475.83357398	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF58_orca
O	2.868719	3.496209	-1.322446
H	-1.227303	2.941868	0.662476
H	0.433655	2.146090	-0.339236
O	3.422866	-0.507003	0.420970
H	2.950029	0.030470	1.079760
O	2.664049	0.762611	-1.923839
H	2.808273	1.711738	-1.741381
H	3.229837	-0.057720	-0.428879
H	1.720930	0.630732	-1.739587
O	-2.193818	2.821083	0.729239
H	-2.561131	3.702591	0.844735
O	0.603039	2.885317	0.268697
H	1.054019	2.444742	1.017539
O	-2.597588	1.134088	-1.526405
H	-2.575187	1.805507	-0.821505
H	-3.028064	0.362134	-1.107122
O	-1.904076	-3.111993	-0.574101
H	-1.270470	-2.836407	-1.258502
H	-1.349406	-3.183984	0.223986
O	-2.798852	0.417145	2.093993
H	-2.679489	1.302230	1.705494
H	-3.178236	-0.115381	1.368801
O	-3.569404	-1.061563	-0.147217
H	-4.461823	-1.391017	-0.290497
H	-2.963767	-1.829022	-0.307210
O	2.136136	-2.887727	-0.073629
H	2.587676	-2.042754	0.148332
H	1.616328	-2.683750	-0.873688
O	-0.063770	0.314708	-1.065611
H	-0.972732	0.611292	-1.319376
H	-0.139399	0.040855	-0.121583
O	0.001970	-3.047170	1.494923
H	0.154130	-3.589455	2.274843
H	0.847823	-3.053928	0.972297
O	-0.262212	-0.366210	1.586689
H	-0.201027	-1.344562	1.657572
H	-1.176909	-0.110699	1.854368
O	0.316523	-2.173491	-2.090239
H	0.188249	-1.242226	-1.800435
H	0.528491	-2.127815	-3.029241
O	1.833667	1.173582	2.095394
H	1.989903	1.329658	3.031740
H	2.515236	3.900091	-2.120891
H	1.050801	0.574069	2.046081
H	2.097957	3.425612	-0.729554

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	H43	0.962073
O1	H45	0.974976
H2	O10	0.976318
H3	O12	0.971972
O4	H5	0.972860
O4	H8	0.980489
O6	H9	0.969956
O6	H7	0.977207
O10	H11	0.961933
O12	H13	0.978904
O14	H15	0.973750
O14	H16	0.978274
O17	H19	0.974569
O17	H18	0.972527
O20	H21	0.973938
O20	H22	0.976432
O23	H25	0.990650
O23	H24	0.962019
O26	H27	0.983430
O26	H28	0.975654
O29	H31	0.985852
O29	H30	0.989227
O32	H33	0.962030
O32	H34	0.994309
O35	H36	0.982823
O35	H37	0.986716
O38	H40	0.963712
O38	H39	0.983715
O41	H42	0.962036
O41	H44	0.987283

Solvation input


CPCM Dielectric	-0.10208217Eh
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	-1144.34821359	Eh
Nuclear Repulsion	1475.83357398	Eh
Electronic Energy	-2620.18178757	Eh
One Electron Energy	-4520.55139153	Eh
Two Electron Energy	1900.36960396	Eh
Potential Energy	-2281.40028382	Eh
Kinetic Energy	1137.05207023	Eh
Virial Ratio	2.00641672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43557	-0.47653	-2.91210
y	1.37488	0.19347	1.56835
z	0.77118	0.21579	0.98697
μ [Debye]			8.77351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34821359	Eh
Dispersion correction	-0.02148974	Eh
Final Single Point Energy	-1144.21906947	Eh
CPCM Dielectric	-0.10208217	Eh
Nuclear Repulsion	1475.83357398	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496829
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 )
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