/15H2O/14H2O/water CONF446

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF446_orca
O	0.169423	-0.601296	-3.253881
H	-1.265530	-0.994950	2.253004
H	1.878272	-1.739624	1.351857
O	-0.745947	-2.823160	-2.103509
H	-0.023763	-3.036722	-1.511374
O	-1.098538	0.652150	2.901041
H	-1.630541	0.854932	3.677522
H	-1.443721	-2.453579	-1.516265
H	-1.416320	1.262350	2.191734
O	-1.259073	-1.881974	1.838150
H	-0.340159	-1.979290	1.487427
O	1.193232	-2.057778	0.739593
H	1.134341	-1.328635	0.090320
O	3.124672	-0.545811	2.100346
H	3.700735	-0.723824	2.850729
H	2.554784	0.228037	2.362904
O	-3.083632	0.940667	-0.959243
H	-2.614882	1.097541	-1.807908
H	-2.931501	-0.004987	-0.754832
O	4.051159	0.173186	-0.390807
H	4.222205	1.116531	-0.314858
H	3.843366	-0.112614	0.523937
O	-2.552182	-1.712095	-0.423085
H	-3.351656	-2.242772	-0.343954
H	-2.094295	-1.773861	0.468219
O	0.919075	2.607472	0.265771
H	1.062713	1.778038	-0.236440
H	-0.039291	2.609240	0.443310
O	-1.790332	2.284346	0.883360
H	-2.342837	3.034866	1.124182
H	-2.294166	1.789663	0.175827
O	1.579682	1.523348	2.716203
H	1.435391	1.977795	1.855458
H	0.697999	1.167421	2.931020
O	1.352618	0.170416	-0.921475
H	2.333703	0.152274	-0.910484
H	1.059344	-0.057667	-1.828285
O	-1.783239	1.308016	-3.354680
H	-2.430822	1.004021	-3.997522
H	0.667545	-0.822425	-4.047956
H	-1.080638	0.623818	-3.355603
H	-0.177137	-1.459861	-2.897524

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	0.963109
O1	H42	0.992083
H2	O10	0.979264
H3	O12	0.972301
O4	H8	0.984040
O4	H5	0.958010
O6	H9	0.988153
O6	H7	0.962845
O10	H11	0.988372
O12	H13	0.978097
O14	H15	0.962607
O14	H16	0.996268
O17	H18	0.982124
O17	H19	0.979382
O20	H21	0.961730
O20	H22	0.980620
O23	H24	0.962828
O23	H25	1.003941
O26	H28	0.974674
O26	H27	0.980208
O29	H30	0.962568
O29	H31	0.999581
O32	H33	0.983984
O32	H34	0.974780
O35	H36	0.981314
O35	H37	0.979967
O38	H41	0.980702
O38	H39	0.961781

Solvation input


CPCM Dielectric	-0.09463879Eh
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	-1068.04909787	Eh
Nuclear Repulsion	1287.05727157	Eh
Electronic Energy	-2355.10636944	Eh
One Electron Energy	-4040.70225894	Eh
Two Electron Energy	1685.59588949	Eh
Potential Energy	-2129.35639355	Eh
Kinetic Energy	1061.30729568	Eh
Virial Ratio	2.00635236

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86623	-0.19030	-1.05654
y	-0.09095	-0.16709	-0.25803
z	0.15721	-0.24752	-0.09031
μ [Debye]			2.77394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04909787	Eh
Dispersion correction	-0.01812912	Eh
Final Single Point Energy	-1067.93437364	Eh
CPCM Dielectric	-0.09463879	Eh
Nuclear Repulsion	1287.05727157	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF446_orca
O	0.168999	-0.595136	-3.251360
H	-1.264333	-0.993434	2.254065
H	1.871077	-1.735426	1.354294
O	-0.745125	-2.819995	-2.108735
H	-0.016741	-3.048613	-1.522910
O	-1.099522	0.652907	2.902392
H	-1.631454	0.855261	3.678479
H	-1.435492	-2.456217	-1.507792
H	-1.418540	1.262088	2.193660
O	-1.260621	-1.880765	1.841340
H	-0.342824	-1.982491	1.492375
O	1.191835	-2.061793	0.737855
H	1.130633	-1.333212	0.087568
O	3.123627	-0.549706	2.105625
H	3.703789	-0.722630	2.853201
H	2.558189	0.225861	2.366721
O	-3.082532	0.939364	-0.960928
H	-2.617840	1.093271	-1.811717
H	-2.928618	-0.005912	-0.758137
O	4.053791	0.165842	-0.385950
H	4.229644	1.110332	-0.329577
H	3.841851	-0.095280	0.534933
O	-2.554955	-1.710502	-0.420102
H	-3.353164	-2.243312	-0.342684
H	-2.098844	-1.773293	0.470560
O	0.919916	2.609549	0.261234
H	1.062807	1.777674	-0.235724
H	-0.038906	2.610509	0.439105
O	-1.789903	2.282432	0.883188
H	-2.341995	3.032225	1.126651
H	-2.294079	1.787002	0.176648
O	1.580521	1.524597	2.712343
H	1.435315	1.972013	1.849161
H	0.697751	1.172120	2.927628
O	1.355662	0.166241	-0.920001
H	2.336168	0.148856	-0.910120
H	1.062425	-0.053470	-1.828300
O	-1.786080	1.312661	-3.355371
H	-2.433324	1.008312	-3.998193
H	0.666889	-0.814890	-4.045498
H	-1.088838	0.623901	-3.358628
H	-0.177067	-1.453755	-2.895176

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	0.962726
O1	H42	0.991895
H2	O10	0.978628
H3	O12	0.973592
O4	H8	0.984923
O4	H5	0.962289
O6	H9	0.987510
O6	H7	0.962398
O10	H11	0.987156
O12	H13	0.978493
O14	H15	0.961957
O14	H16	0.994684
O17	H18	0.981564
O17	H19	0.978959
O20	H21	0.962374
O20	H22	0.980372
O23	H24	0.962818
O23	H25	1.002626
O26	H28	0.975181
O26	H27	0.979490
O29	H30	0.962429
O29	H31	0.999421
O32	H33	0.983031
O32	H34	0.974613
O35	H36	0.980710
O35	H37	0.979422
O38	H41	0.980075
O38	H39	0.961651

Solvation input


CPCM Dielectric	-0.09506811Eh
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	-1068.04915099	Eh
Nuclear Repulsion	1286.78699662	Eh
Electronic Energy	-2354.83614761	Eh
One Electron Energy	-4040.17017864	Eh
Two Electron Energy	1685.33403103	Eh
Potential Energy	-2129.36432420	Eh
Kinetic Energy	1061.31517321	Eh
Virial Ratio	2.00634494

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86295	-0.19213	-1.05508
y	-0.08648	-0.16857	-0.25505
z	0.14777	-0.25019	-0.10241
μ [Debye]			2.77129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04915099	Eh
Dispersion correction	-0.01811841	Eh
Final Single Point Energy	-1067.93452841	Eh
CPCM Dielectric	-0.09506811	Eh
Nuclear Repulsion	1286.78699662	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF446_orca
O	0.166357	-0.587503	-3.249514
H	-1.264784	-0.992221	2.258787
H	1.869496	-1.735317	1.355098
O	-0.743243	-2.818034	-2.115324
H	-0.014182	-3.057266	-1.531969
O	-1.100409	0.654212	2.904988
H	-1.633012	0.856999	3.680306
H	-1.428782	-2.453141	-1.509295
H	-1.420354	1.261249	2.195283
O	-1.263133	-1.880463	1.848673
H	-0.347293	-1.984693	1.498169
O	1.190641	-2.065220	0.739362
H	1.130222	-1.338720	0.086272
O	3.124257	-0.550149	2.109178
H	3.706981	-0.719003	2.855536
H	2.558116	0.223261	2.370189
O	-3.082932	0.936234	-0.962052
H	-2.619914	1.089438	-1.813724
H	-2.926191	-0.008829	-0.760357
O	4.058174	0.160368	-0.383222
H	4.236958	1.104727	-0.333318
H	3.842990	-0.092728	0.539133
O	-2.554939	-1.711773	-0.416863
H	-3.352519	-2.245714	-0.340449
H	-2.101753	-1.772254	0.474193
O	0.920330	2.611358	0.255165
H	1.064338	1.778408	-0.238724
H	-0.038809	2.610158	0.432566
O	-1.789768	2.279468	0.882479
H	-2.341591	3.028611	1.128165
H	-2.292715	1.784787	0.174829
O	1.580728	1.528050	2.709222
H	1.434154	1.974198	1.846204
H	0.697398	1.177067	2.924120
O	1.358092	0.161627	-0.918134
H	2.338161	0.141552	-0.907786
H	1.065108	-0.052725	-1.827547
O	-1.793706	1.318266	-3.357162
H	-2.436931	1.008412	-4.001566
H	0.665178	-0.804488	-4.043601
H	-1.093860	0.632421	-3.361652
H	-0.176710	-1.447478	-2.893710

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	0.962538
O1	H42	0.991891
H2	O10	0.978351
H3	O12	0.974069
O4	H8	0.985080
O4	H5	0.963880
O6	H9	0.987188
O6	H7	0.962240
O10	H11	0.986144
O12	H13	0.978764
O14	H15	0.961836
O14	H16	0.993381
O17	H18	0.981429
O17	H19	0.978975
O20	H21	0.962428
O20	H22	0.980357
O23	H24	0.962843
O23	H25	1.001507
O26	H28	0.975408
O26	H27	0.979015
O29	H30	0.962333
O29	H31	0.999216
O32	H33	0.982513
O32	H34	0.974496
O35	H36	0.980329
O35	H37	0.979193
O38	H41	0.979892
O38	H39	0.961771

Solvation input


CPCM Dielectric	-0.09529431Eh
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	-1068.04904295	Eh
Nuclear Repulsion	1286.24237455	Eh
Electronic Energy	-2354.29141750	Eh
One Electron Energy	-4039.07676352	Eh
Two Electron Energy	1684.78534602	Eh
Potential Energy	-2129.36560986	Eh
Kinetic Energy	1061.31656691	Eh
Virial Ratio	2.00634351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85001	-0.19449	-1.04450
y	-0.08837	-0.17035	-0.25872
z	0.13448	-0.25360	-0.11912
μ [Debye]			2.75186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04904295	Eh
Dispersion correction	-0.01810094	Eh
Final Single Point Energy	-1067.93456933	Eh
CPCM Dielectric	-0.09529431	Eh
Nuclear Repulsion	1286.24237455	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF446_orca
O	0.164051	-0.579186	-3.248033
H	-1.266938	-0.991799	2.265605
H	1.868846	-1.739029	1.357404
O	-0.739925	-2.816108	-2.121870
H	-0.011059	-3.057687	-1.539519
O	-1.101714	0.655549	2.907480
H	-1.634375	0.859660	3.682427
H	-1.424990	-2.454174	-1.514263
H	-1.421139	1.261655	2.196850
O	-1.265220	-1.880598	1.856744
H	-0.350248	-1.985171	1.505976
O	1.190387	-2.069345	0.741608
H	1.129345	-1.341781	0.089706
O	3.124255	-0.549848	2.112508
H	3.708342	-0.716635	2.858313
H	2.563042	0.227261	2.370628
O	-3.083617	0.932617	-0.963481
H	-2.622448	1.086983	-1.816100
H	-2.924590	-0.012474	-0.763044
O	4.063140	0.154253	-0.380974
H	4.243443	1.098106	-0.331241
H	3.846870	-0.098665	0.540882
O	-2.553399	-1.713917	-0.414664
H	-3.351227	-2.247674	-0.339521
H	-2.102565	-1.774466	0.476659
O	0.920253	2.613002	0.248198
H	1.065018	1.778909	-0.243096
H	-0.038779	2.610334	0.426053
O	-1.789451	2.276271	0.880564
H	-2.340340	3.025458	1.128011
H	-2.294129	1.780684	0.175099
O	1.579733	1.533075	2.707025
H	1.433363	1.976825	1.842941
H	0.696639	1.180934	2.920631
O	1.361100	0.156668	-0.915774
H	2.340975	0.138481	-0.906627
H	1.067589	-0.055744	-1.825396
O	-1.800448	1.324433	-3.359953
H	-2.442692	1.012490	-4.004617
H	0.663453	-0.793515	-4.042409
H	-1.101579	0.637677	-3.364323
H	-0.178756	-1.440399	-2.894677

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	0.962482
O1	H42	0.992000
H2	O10	0.978332
H3	O12	0.973971
O4	H8	0.984630
O4	H5	0.963711
O6	H9	0.987113
O6	H7	0.962254
O10	H11	0.985468
O12	H13	0.978801
O14	H15	0.961873
O14	H16	0.992716
O17	H18	0.981562
O17	H19	0.979113
O20	H21	0.962206
O20	H22	0.980081
O23	H24	0.962846
O23	H25	1.000687
O26	H28	0.975388
O26	H27	0.978794
O29	H30	0.962284
O29	H31	0.998993
O32	H33	0.982334
O32	H34	0.974416
O35	H36	0.980086
O35	H37	0.979122
O38	H41	0.979832
O38	H39	0.961965

Solvation input


CPCM Dielectric	-0.09551507Eh
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	-1068.04890618	Eh
Nuclear Repulsion	1285.62124450	Eh
Electronic Energy	-2353.67015068	Eh
One Electron Energy	-4037.83482827	Eh
Two Electron Energy	1684.16467759	Eh
Potential Energy	-2129.36735631	Eh
Kinetic Energy	1061.31845013	Eh
Virial Ratio	2.00634160

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84669	-0.19670	-1.04339
y	-0.08947	-0.17153	-0.26100
z	0.12784	-0.25816	-0.13031
μ [Debye]			2.75379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04890618	Eh
Dispersion correction	-0.01808047	Eh
Final Single Point Energy	-1067.93459333	Eh
CPCM Dielectric	-0.09551507	Eh
Nuclear Repulsion	1285.6212445	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF446_orca
O	0.157166	-0.554322	-3.244930
H	-1.270893	-0.990336	2.284506
H	1.867557	-1.749271	1.366227
O	-0.733068	-2.808126	-2.140779
H	-0.003396	-3.060021	-1.565082
O	-1.103291	0.660095	2.914647
H	-1.637368	0.867953	3.687792
H	-1.414483	-2.456622	-1.525280
H	-1.424093	1.259533	2.198934
O	-1.271487	-1.881114	1.879554
H	-0.358870	-1.989230	1.527688
O	1.189793	-2.080745	0.751358
H	1.131090	-1.354526	0.097663
O	3.127234	-0.547975	2.121552
H	3.713038	-0.706449	2.868049
H	2.564360	0.228005	2.374104
O	-3.087800	0.922210	-0.965808
H	-2.634690	1.081161	-1.822440
H	-2.921428	-0.022523	-0.768000
O	4.077514	0.134151	-0.374804
H	4.263774	1.077174	-0.333541
H	3.857971	-0.109893	0.548300
O	-2.548399	-1.720247	-0.409281
H	-3.346093	-2.254614	-0.337103
H	-2.104173	-1.778155	0.483464
O	0.919387	2.617730	0.228809
H	1.068861	1.779737	-0.253817
H	-0.039156	2.609641	0.408076
O	-1.788976	2.266849	0.875723
H	-2.338970	3.015710	1.125750
H	-2.293623	1.771704	0.170599
O	1.578506	1.547421	2.700112
H	1.432873	1.985665	1.833517
H	0.694910	1.197756	2.915324
O	1.368754	0.143165	-0.907928
H	2.348185	0.124472	-0.901645
H	1.072446	-0.060259	-1.818902
O	-1.822691	1.339813	-3.367263
H	-2.459310	1.019891	-4.014347
H	0.658894	-0.759906	-4.040193
H	-1.119003	0.658028	-3.371082
H	-0.180635	-1.420545	-2.898484

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	0.962517
O1	H42	0.992208
H2	O10	0.978505
H3	O12	0.973295
O4	H8	0.983219
O4	H5	0.962964
O6	H9	0.987160
O6	H7	0.962391
O10	H11	0.984057
O12	H13	0.978855
O14	H15	0.962049
O14	H16	0.991340
O17	H18	0.982035
O17	H19	0.979453
O20	H21	0.962127
O20	H22	0.979733
O23	H24	0.962847
O23	H25	0.998841
O26	H28	0.975196
O26	H27	0.978521
O29	H30	0.962185
O29	H31	0.998517
O32	H33	0.981964
O32	H34	0.974332
O35	H36	0.979630
O35	H37	0.979313
O38	H41	0.979807
O38	H39	0.962472

Solvation input


CPCM Dielectric	-0.09603990Eh
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	-1068.04846497	Eh
Nuclear Repulsion	1283.79524067	Eh
Electronic Energy	-2351.84370564	Eh
One Electron Energy	-4034.18934790	Eh
Two Electron Energy	1682.34564226	Eh
Potential Energy	-2129.36358591	Eh
Kinetic Energy	1061.31512095	Eh
Virial Ratio	2.00634434

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83029	-0.20399	-1.03428
y	-0.09467	-0.17629	-0.27096
z	0.09835	-0.26996	-0.17161
μ [Debye]			2.75243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04846497	Eh
Dispersion correction	-0.01801957	Eh
Final Single Point Energy	-1067.93461823	Eh
CPCM Dielectric	-0.0960399	Eh
Nuclear Repulsion	1283.79524067	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF446_orca
O	0.155888	-0.545821	-3.244451
H	-1.271373	-0.989843	2.288248
H	1.867300	-1.753918	1.371984
O	-0.732561	-2.803912	-2.146931
H	-0.001084	-3.058128	-1.575123
O	-1.102854	0.661988	2.915810
H	-1.637102	0.872497	3.688179
H	-1.412297	-2.455510	-1.528437
H	-1.423246	1.259170	2.197841
O	-1.272895	-1.881827	1.885580
H	-0.360420	-1.991560	1.533829
O	1.189875	-2.084402	0.756884
H	1.132316	-1.358843	0.102553
O	3.127589	-0.546788	2.124993
H	3.713727	-0.701602	2.872043
H	2.567262	0.232939	2.372399
O	-3.091273	0.918290	-0.966051
H	-2.640562	1.080979	-1.823155
H	-2.921538	-0.025843	-0.768497
O	4.081493	0.125536	-0.373551
H	4.270953	1.068016	-0.334359
H	3.859850	-0.115860	0.549859
O	-2.545473	-1.723164	-0.408479
H	-3.343182	-2.257603	-0.337253
H	-2.103549	-1.779130	0.485366
O	0.918799	2.618146	0.223232
H	1.071313	1.778147	-0.255137
H	-0.039457	2.608119	0.403113
O	-1.788938	2.263742	0.872710
H	-2.338526	3.013014	1.122555
H	-2.295842	1.768088	0.169474
O	1.577759	1.552077	2.698265
H	1.432155	1.990044	1.831686
H	0.695169	1.200824	2.914754
O	1.370485	0.139600	-0.904031
H	2.349880	0.118382	-0.899479
H	1.071743	-0.058946	-1.815463
O	-1.830458	1.342348	-3.369164
H	-2.465247	1.020279	-4.016816
H	0.658349	-0.747914	-4.040243
H	-1.122133	0.665264	-3.371338
H	-0.181413	-1.413939	-2.902597

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	0.962597
O1	H42	0.992101
H2	O10	0.978662
H3	O12	0.972868
O4	H8	0.982833
O4	H5	0.962626
O6	H7	0.962439
O6	H9	0.987298
O10	H11	0.984063
O12	H13	0.978723
O14	H15	0.962086
O14	H16	0.991539
O17	H18	0.981955
O17	H19	0.979400
O20	H21	0.962133
O20	H22	0.979839
O23	H24	0.962828
O23	H25	0.998693
O26	H28	0.975045
O26	H27	0.978619
O29	H31	0.998582
O29	H30	0.962226
O32	H33	0.981822
O32	H34	0.974275
O35	H36	0.979635
O35	H37	0.979477
O38	H39	0.962361
O38	H41	0.979884

Solvation input


CPCM Dielectric	-0.09611411Eh
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	-1068.04838051	Eh
Nuclear Repulsion	1283.34301055	Eh
Electronic Energy	-2351.39139106	Eh
One Electron Energy	-4033.28589286	Eh
Two Electron Energy	1681.89450180	Eh
Potential Energy	-2129.36074249	Eh
Kinetic Energy	1061.31236198	Eh
Virial Ratio	2.00634688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81723	-0.20608	-1.02331
y	-0.08699	-0.17796	-0.26495
z	0.08853	-0.27241	-0.18388
μ [Debye]			2.72717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04838051	Eh
Dispersion correction	-0.01800458	Eh
Final Single Point Energy	-1067.93464055	Eh
CPCM Dielectric	-0.09611411	Eh
Nuclear Repulsion	1283.34301055	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF446_orca
O	0.157387	-0.538810	-3.245140
H	-1.270507	-0.990488	2.287731
H	1.867943	-1.757097	1.380086
O	-0.734836	-2.798285	-2.150816
H	-0.001037	-3.052284	-1.582484
O	-1.100526	0.663654	2.913757
H	-1.634350	0.876256	3.685845
H	-1.413581	-2.450213	-1.531073
H	-1.420088	1.260346	2.194874
O	-1.271945	-1.882946	1.885922
H	-0.358175	-1.993059	1.535955
O	1.191333	-2.086691	0.764156
H	1.132985	-1.361650	0.109802
O	3.129617	-0.542601	2.126825
H	3.713831	-0.694958	2.875747
H	2.563677	0.234559	2.371983
O	-3.096446	0.915763	-0.965495
H	-2.646033	1.081241	-1.821723
H	-2.926143	-0.027622	-0.766650
O	4.082542	0.116828	-0.374317
H	4.274412	1.058819	-0.335616
H	3.861171	-0.123476	0.549593
O	-2.541934	-1.725606	-0.409012
H	-3.339339	-2.260573	-0.338850
H	-2.100270	-1.781847	0.485469
O	0.918292	2.615501	0.221716
H	1.071836	1.774274	-0.254529
H	-0.039675	2.606463	0.402209
O	-1.789268	2.261846	0.868924
H	-2.339785	3.011374	1.116367
H	-2.297221	1.766126	0.166020
O	1.578248	1.554790	2.697539
H	1.433877	1.992997	1.830948
H	0.696293	1.203416	2.916443
O	1.370236	0.138671	-0.899793
H	2.349759	0.116751	-0.896343
H	1.070233	-0.058715	-1.810925
O	-1.834303	1.340377	-3.369583
H	-2.471213	1.022117	-4.016182
H	0.659487	-0.739209	-4.041646
H	-1.124851	0.664603	-3.369597
H	-0.181089	-1.407755	-2.907544

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	0.962645
O1	H42	0.991767
H2	O10	0.978741
H3	O12	0.972524
O4	H8	0.982818
O4	H5	0.962277
O6	H7	0.962438
O6	H9	0.987398
O10	H11	0.984671
O12	H13	0.978401
O14	H15	0.961979
O14	H16	0.992153
O17	H18	0.981520
O17	H19	0.979039
O20	H21	0.962112
O20	H22	0.979980
O23	H24	0.962791
O23	H25	0.999163
O26	H28	0.974864
O26	H27	0.978799
O29	H31	0.998914
O29	H30	0.962335
O32	H33	0.981758
O32	H34	0.974283
O35	H36	0.979774
O35	H37	0.979349
O38	H39	0.961787
O38	H41	0.979792

Solvation input


CPCM Dielectric	-0.09604444Eh
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	-1068.04842001	Eh
Nuclear Repulsion	1283.36976385	Eh
Electronic Energy	-2351.41818386	Eh
One Electron Energy	-4033.33782963	Eh
Two Electron Energy	1681.91964578	Eh
Potential Energy	-2129.36402574	Eh
Kinetic Energy	1061.31560573	Eh
Virial Ratio	2.00634384

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81958	-0.20641	-1.02599
y	-0.07873	-0.17900	-0.25773
z	0.08868	-0.27289	-0.18420
μ [Debye]			2.72935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04842001	Eh
Dispersion correction	-0.01800482	Eh
Final Single Point Energy	-1067.93467001	Eh
CPCM Dielectric	-0.09604444	Eh
Nuclear Repulsion	1283.36976385	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF446_orca
O	0.157683	-0.526888	-3.245539
H	-1.269395	-0.991200	2.289844
H	1.867068	-1.758172	1.387629
O	-0.735277	-2.789799	-2.157605
H	-0.001220	-3.051301	-1.592039
O	-1.098001	0.666029	2.911705
H	-1.632301	0.878744	3.683354
H	-1.412857	-2.445220	-1.533853
H	-1.419706	1.260126	2.191699
O	-1.272270	-1.883576	1.888349
H	-0.358396	-1.995237	1.539348
O	1.191475	-2.090164	0.771780
H	1.133644	-1.367809	0.114591
O	3.128081	-0.539356	2.131812
H	3.716151	-0.690548	2.877935
H	2.569864	0.243677	2.375412
O	-3.101806	0.912032	-0.964848
H	-2.654566	1.077740	-1.822537
H	-2.930026	-0.030975	-0.766214
O	4.085157	0.103948	-0.372038
H	4.278630	1.046084	-0.339989
H	3.862062	-0.128502	0.553758
O	-2.539348	-1.727886	-0.408159
H	-3.335536	-2.264728	-0.338438
H	-2.098103	-1.782977	0.486484
O	0.918455	2.613583	0.218689
H	1.073495	1.771579	-0.255863
H	-0.039839	2.604138	0.397590
O	-1.789411	2.259500	0.864516
H	-2.340676	3.008329	1.112558
H	-2.298277	1.763605	0.162325
O	1.578783	1.559971	2.696816
H	1.434959	1.995194	1.828727
H	0.697766	1.205565	2.914253
O	1.371448	0.135470	-0.895021
H	2.350773	0.110764	-0.890943
H	1.072024	-0.058163	-1.806991
O	-1.843235	1.341173	-3.370255
H	-2.478256	1.020464	-4.017591
H	0.660028	-0.727154	-4.041843
H	-1.128650	0.670793	-3.371089
H	-0.179770	-1.396028	-2.907971

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	0.962578
O1	H42	0.991580
H2	O10	0.978540
H3	O12	0.972581
O4	H8	0.983319
O4	H5	0.962854
O6	H7	0.962375
O6	H9	0.987347
O10	H11	0.984599
O12	H13	0.978283
O14	H15	0.961969
O14	H16	0.992012
O17	H18	0.981383
O17	H19	0.978890
O20	H21	0.962330
O20	H22	0.980256
O23	H24	0.962796
O23	H25	0.999059
O26	H28	0.974896
O26	H27	0.978881
O29	H31	0.998964
O29	H30	0.962374
O32	H33	0.981674
O32	H34	0.974204
O35	H36	0.979645
O35	H37	0.979203
O38	H39	0.961847
O38	H41	0.979817

Solvation input


CPCM Dielectric	-0.09620105Eh
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	-1068.04839812	Eh
Nuclear Repulsion	1283.23143167	Eh
Electronic Energy	-2351.27982979	Eh
One Electron Energy	-4033.06475413	Eh
Two Electron Energy	1681.78492435	Eh
Potential Energy	-2129.36190919	Eh
Kinetic Energy	1061.31351107	Eh
Virial Ratio	2.00634580

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80288	-0.20710	-1.00998
y	-0.08264	-0.18238	-0.26502
z	0.07470	-0.27387	-0.19917
μ [Debye]			2.70193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04839812	Eh
Dispersion correction	-0.01799849	Eh
Final Single Point Energy	-1067.93466742	Eh
CPCM Dielectric	-0.09620105	Eh
Nuclear Repulsion	1283.23143167	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF446_orca
O	0.157072	-0.504477	-3.243764
H	-1.269358	-0.990882	2.291780
H	1.866722	-1.761061	1.401106
O	-0.735205	-2.775842	-2.171125
H	0.001574	-3.044044	-1.611640
O	-1.093635	0.669917	2.908682
H	-1.628021	0.885727	3.679373
H	-1.409669	-2.437096	-1.539828
H	-1.416520	1.260225	2.186129
O	-1.272895	-1.884972	1.894748
H	-0.358410	-1.999733	1.548835
O	1.192899	-2.097677	0.785600
H	1.133891	-1.378124	0.125809
O	3.130100	-0.533539	2.140880
H	3.720110	-0.677439	2.887010
H	2.570407	0.249262	2.379937
O	-3.112278	0.903794	-0.964994
H	-2.668523	1.071414	-1.824068
H	-2.933897	-0.038122	-0.766924
O	4.090091	0.081250	-0.368335
H	4.290918	1.022085	-0.343025
H	3.864765	-0.141948	0.559190
O	-2.534219	-1.732810	-0.405972
H	-3.328284	-2.273156	-0.338320
H	-2.094898	-1.786688	0.489316
O	0.918899	2.611832	0.209535
H	1.077423	1.765310	-0.256541
H	-0.039548	2.599607	0.388040
O	-1.789908	2.254179	0.855187
H	-2.339807	3.003519	1.104788
H	-2.304912	1.755153	0.159578
O	1.581417	1.569355	2.692126
H	1.435823	2.001985	1.823228
H	0.700262	1.216311	2.911340
O	1.375407	0.127623	-0.885300
H	2.354346	0.097292	-0.883486
H	1.074035	-0.054966	-1.798924
O	-1.860816	1.344839	-3.372191
H	-2.492444	1.019015	-4.020623
H	0.660489	-0.700284	-4.040606
H	-1.139943	0.681133	-3.374129
H	-0.182663	-1.375271	-2.912667

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	0.962666
O1	H42	0.991629
H2	O10	0.978286
H3	O12	0.972726
O4	H8	0.983965
O4	H5	0.963223
O6	H7	0.962345
O6	H9	0.987320
O10	H11	0.984433
O12	H13	0.978040
O14	H15	0.962044
O14	H16	0.991555
O17	H18	0.981337
O17	H19	0.978906
O20	H21	0.962363
O20	H22	0.980251
O23	H24	0.962855
O23	H25	0.998722
O26	H28	0.975005
O26	H27	0.979263
O29	H31	0.999064
O29	H30	0.962393
O32	H33	0.981504
O32	H34	0.974233
O35	H36	0.979410
O35	H37	0.979220
O38	H39	0.962070
O38	H41	0.979881

Solvation input


CPCM Dielectric	-0.09651675Eh
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	-1068.04832718	Eh
Nuclear Repulsion	1282.77079535	Eh
Electronic Energy	-2350.81912253	Eh
One Electron Energy	-4032.13795673	Eh
Two Electron Energy	1681.31883420	Eh
Potential Energy	-2129.36205993	Eh
Kinetic Energy	1061.31373275	Eh
Virial Ratio	2.00634553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79073	-0.20763	-0.99836
y	-0.08134	-0.18583	-0.26716
z	0.06203	-0.27622	-0.21419
μ [Debye]			2.68274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04832718	Eh
Dispersion correction	-0.01798383	Eh
Final Single Point Energy	-1067.93468245	Eh
CPCM Dielectric	-0.09651675	Eh
Nuclear Repulsion	1282.77079535	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF446_orca
O	0.157072	-0.504477	-3.243764
H	-1.269358	-0.990882	2.291780
H	1.866722	-1.761061	1.401106
O	-0.735205	-2.775842	-2.171125
H	0.001574	-3.044044	-1.611640
O	-1.093635	0.669917	2.908682
H	-1.628021	0.885727	3.679373
H	-1.409669	-2.437096	-1.539828
H	-1.416520	1.260225	2.186129
O	-1.272895	-1.884972	1.894748
H	-0.358410	-1.999733	1.548835
O	1.192899	-2.097677	0.785600
H	1.133891	-1.378124	0.125809
O	3.130100	-0.533539	2.140880
H	3.720110	-0.677439	2.887010
H	2.570407	0.249262	2.379937
O	-3.112278	0.903794	-0.964994
H	-2.668523	1.071414	-1.824068
H	-2.933897	-0.038122	-0.766924
O	4.090091	0.081250	-0.368335
H	4.290918	1.022085	-0.343025
H	3.864765	-0.141948	0.559190
O	-2.534219	-1.732810	-0.405972
H	-3.328284	-2.273156	-0.338320
H	-2.094898	-1.786688	0.489316
O	0.918899	2.611832	0.209535
H	1.077423	1.765310	-0.256541
H	-0.039548	2.599607	0.388040
O	-1.789908	2.254179	0.855187
H	-2.339807	3.003519	1.104788
H	-2.304912	1.755153	0.159578
O	1.581417	1.569355	2.692126
H	1.435823	2.001985	1.823228
H	0.700262	1.216311	2.911340
O	1.375407	0.127623	-0.885300
H	2.354346	0.097292	-0.883486
H	1.074035	-0.054966	-1.798924
O	-1.860816	1.344839	-3.372191
H	-2.492444	1.019015	-4.020623
H	0.660489	-0.700284	-4.040606
H	-1.139943	0.681133	-3.374129
H	-0.182663	-1.375271	-2.912667

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	0.962666
O1	H42	0.991629
H2	O10	0.978286
H3	O12	0.972726
O4	H8	0.983965
O4	H5	0.963223
O6	H7	0.962345
O6	H9	0.987320
O10	H11	0.984433
O12	H13	0.978040
O14	H15	0.962044
O14	H16	0.991555
O17	H18	0.981337
O17	H19	0.978906
O20	H21	0.962363
O20	H22	0.980251
O23	H24	0.962855
O23	H25	0.998722
O26	H28	0.975005
O26	H27	0.979263
O29	H31	0.999064
O29	H30	0.962393
O32	H33	0.981504
O32	H34	0.974233
O35	H36	0.979410
O35	H37	0.979220
O38	H39	0.962070
O38	H41	0.979881

Solvation input


CPCM Dielectric	-0.09651537Eh
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	-1068.04830603	Eh
Nuclear Repulsion	1282.77079535	Eh
Electronic Energy	-2350.81910138	Eh
One Electron Energy	-4032.13675651	Eh
Two Electron Energy	1681.31765513	Eh
Potential Energy	-2129.36074069	Eh
Kinetic Energy	1061.31243466	Eh
Virial Ratio	2.00634674

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79073	-0.20765	-0.99838
y	-0.08134	-0.18590	-0.26723
z	0.06203	-0.27628	-0.21425
μ [Debye]			2.68287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04830603	Eh
Dispersion correction	-0.01798383	Eh
Final Single Point Energy	-1067.93466131	Eh
CPCM Dielectric	-0.09651537	Eh
Nuclear Repulsion	1282.77079535	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF446_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496971
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 )
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