/15H2O/14H2O/water CONF34

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF34_orca
O	0.579868	-3.261202	-1.632995
H	-3.690879	1.222247	-1.139014
H	-0.695448	-1.064648	-0.086892
O	2.753458	0.084125	-2.213490
H	2.372075	0.752176	-1.616999
O	1.599927	0.739972	2.175139
H	2.284176	0.999228	2.800909
H	1.993328	-0.247208	-2.722968
H	1.685100	-0.245524	2.052378
O	-3.126496	1.005417	-0.390395
H	-2.240724	0.793722	-0.770475
O	-0.810528	-1.891081	0.433717
H	-1.746513	-1.851643	0.722325
O	1.637906	-1.856113	1.754206
H	2.190944	-1.957626	0.954783
H	0.721938	-1.931569	1.417050
O	-3.471960	-1.366108	1.031639
H	-3.446638	-0.525344	0.529685
H	-3.468306	-1.090951	1.954278
O	2.954364	-2.119349	-0.666178
H	3.822730	-2.517701	-0.781448
H	2.952916	-1.294236	-1.210036
O	-1.051973	0.781011	2.891909
H	-0.091094	0.804999	2.704039
H	-1.384569	0.061269	2.342456
O	0.384693	-1.087699	-3.231832
H	-0.016358	-1.271743	-4.087062
H	0.416568	-1.946994	-2.745314
O	-2.052836	2.882793	1.401548
H	-2.517316	2.361373	0.722121
H	-1.672927	2.194357	1.987445
O	1.454571	1.791330	-0.338408
H	1.589368	1.441557	0.568100
H	0.996097	2.657363	-0.214277
O	0.022977	4.026772	0.130002
H	-0.744264	3.615073	0.599026
H	-0.335233	4.324378	-0.711256
O	-0.658503	0.334684	-1.143594
H	-0.385517	-0.093489	-1.981823
H	1.465545	-3.008108	-1.310746
H	0.110975	0.884541	-0.852637
H	-0.017104	-2.945090	-0.930358

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	0.975871
O1	H42	0.974680
H2	O10	0.962275
H3	O12	0.983498
O4	H8	0.973215
O4	H5	0.973420
O6	H9	0.996758
O6	H7	0.962808
O10	H11	0.986847
O12	H13	0.980264
O14	H15	0.977360
O14	H16	0.978961
O17	H18	0.979532
O17	H19	0.962802
O20	H21	0.962305
O20	H22	0.988228
O23	H24	0.979367
O23	H25	0.964649
O26	H28	0.987980
O26	H27	0.962358
O29	H30	0.974290
O29	H31	0.980587
O32	H34	0.987735
O32	H33	0.980953
O35	H37	0.961561
O35	H36	0.989009
O38	H39	0.980041
O38	H41	0.989492

Solvation input


CPCM Dielectric	-0.09656664Eh
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	-1068.05453381	Eh
Nuclear Repulsion	1305.30970901	Eh
Electronic Energy	-2373.36424282	Eh
One Electron Energy	-4074.82258964	Eh
Two Electron Energy	1701.45834682	Eh
Potential Energy	-2129.31443626	Eh
Kinetic Energy	1061.25990244	Eh
Virial Ratio	2.00640242

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23479	0.05772	-0.17706
y	-0.00724	-0.08239	-0.08963
z	-1.83889	-0.21718	-2.05607
μ [Debye]			5.25040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05453381	Eh
Dispersion correction	-0.01933741	Eh
Final Single Point Energy	-1067.93608864	Eh
CPCM Dielectric	-0.09656664	Eh
Nuclear Repulsion	1305.30970901	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF34_orca
O	0.581041	-3.261434	-1.636574
H	-3.693601	1.218608	-1.136594
H	-0.697268	-1.067905	-0.090174
O	2.755691	0.085163	-2.213273
H	2.371078	0.750888	-1.617002
O	1.599830	0.739658	2.176339
H	2.283705	0.999292	2.801723
H	1.996505	-0.245737	-2.724411
H	1.687358	-0.245517	2.055003
O	-3.127064	1.004980	-0.388624
H	-2.242957	0.792520	-0.770764
O	-0.811235	-1.892266	0.433330
H	-1.747293	-1.852576	0.719819
O	1.635696	-1.856234	1.754665
H	2.189155	-1.959734	0.955433
H	0.721020	-1.928667	1.415888
O	-3.472180	-1.367075	1.033012
H	-3.445412	-0.525864	0.533420
H	-3.468901	-1.095349	1.956293
O	2.955022	-2.119202	-0.665783
H	3.823570	-2.516634	-0.780805
H	2.953654	-1.294644	-1.210542
O	-1.052286	0.787087	2.893158
H	-0.091316	0.805274	2.704749
H	-1.386153	0.069628	2.344249
O	0.386120	-1.086820	-3.233641
H	-0.016559	-1.270378	-4.087921
H	0.419235	-1.946047	-2.747767
O	-2.053509	2.885618	1.401444
H	-2.516996	2.361787	0.723231
H	-1.672419	2.199042	1.988719
O	1.454454	1.790347	-0.336723
H	1.589976	1.439540	0.569316
H	0.997017	2.656674	-0.211573
O	0.024600	4.027561	0.130019
H	-0.743520	3.617594	0.599083
H	-0.332429	4.318226	-0.714548
O	-0.660207	0.333820	-1.144663
H	-0.387678	-0.093565	-1.983181
H	1.466194	-3.008245	-1.311732
H	0.108752	0.883578	-0.854394
H	-0.016342	-2.948037	-0.933608

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	0.976280
O1	H42	0.974292
H2	O10	0.962320
H3	O12	0.983166
O4	H8	0.973201
O4	H5	0.972963
O6	H9	0.996470
O6	H7	0.962393
O10	H11	0.986314
O12	H13	0.979722
O14	H15	0.977651
O14	H16	0.978084
O17	H18	0.978746
O17	H19	0.962441
O20	H21	0.962059
O20	H22	0.988261
O23	H24	0.979435
O23	H25	0.963076
O26	H28	0.987644
O26	H27	0.962101
O29	H30	0.974265
O29	H31	0.980565
O32	H34	0.987640
O32	H33	0.980988
O35	H37	0.961899
O35	H36	0.988991
O38	H39	0.979818
O38	H41	0.988832

Solvation input


CPCM Dielectric	-0.09661628Eh
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	-1068.05440901	Eh
Nuclear Repulsion	1305.00200701	Eh
Electronic Energy	-2373.05641602	Eh
One Electron Energy	-4074.19881353	Eh
Two Electron Energy	1701.14239751	Eh
Potential Energy	-2129.32728654	Eh
Kinetic Energy	1061.27287753	Eh
Virial Ratio	2.00639000

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23604	0.05777	-0.17826
y	-0.02385	-0.08373	-0.10758
z	-1.84240	-0.21564	-2.05804
μ [Debye]			5.25782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05440901	Eh
Dispersion correction	-0.01932517	Eh
Final Single Point Energy	-1067.93607835	Eh
CPCM Dielectric	-0.09661628	Eh
Nuclear Repulsion	1305.00200701	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF34_orca
O	0.585914	-3.264683	-1.646560
H	-3.699833	1.212251	-1.130117
H	-0.702493	-1.071232	-0.093034
O	2.761745	0.085899	-2.213964
H	2.375523	0.749429	-1.616887
O	1.598868	0.738960	2.180372
H	2.283322	0.996734	2.805464
H	2.001679	-0.241591	-2.725747
H	1.686566	-0.245981	2.061081
O	-3.130365	1.002503	-0.383203
H	-2.247874	0.791938	-0.768410
O	-0.813165	-1.896821	0.428269
H	-1.746889	-1.855814	0.720207
O	1.630947	-1.857718	1.754845
H	2.185394	-1.959147	0.955844
H	0.718082	-1.928635	1.413131
O	-3.471590	-1.371707	1.038911
H	-3.446305	-0.531820	0.538861
H	-3.466788	-1.101627	1.962219
O	2.955459	-2.119869	-0.665439
H	3.825011	-2.514980	-0.779509
H	2.955276	-1.294322	-1.208619
O	-1.053464	0.802196	2.898421
H	-0.093293	0.817554	2.704751
H	-1.388224	0.086720	2.349711
O	0.389994	-1.085670	-3.239235
H	-0.015103	-1.267727	-4.092399
H	0.420643	-1.944423	-2.753275
O	-2.055067	2.893077	1.400682
H	-2.518061	2.366042	0.724648
H	-1.674084	2.208949	1.991022
O	1.456051	1.786119	-0.333388
H	1.589619	1.436331	0.573375
H	0.997767	2.652125	-0.210757
O	0.029673	4.026905	0.129389
H	-0.740465	3.620447	0.597999
H	-0.326000	4.310204	-0.718685
O	-0.664374	0.331667	-1.148857
H	-0.390412	-0.093814	-1.987455
H	1.469636	-3.008990	-1.318549
H	0.103665	0.879343	-0.856094
H	-0.012627	-2.953869	-0.944316

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	0.976696
O1	H42	0.973655
H2	O10	0.962377
H3	O12	0.982651
O4	H5	0.972595
O4	H8	0.973073
O6	H9	0.996007
O6	H7	0.962115
O10	H11	0.985653
O12	H13	0.979158
O14	H15	0.977805
O14	H16	0.977303
O17	H18	0.977803
O17	H19	0.962010
O20	H21	0.961897
O20	H22	0.988217
O23	H24	0.979629
O23	H25	0.961797
O26	H28	0.987195
O26	H27	0.961840
O29	H30	0.974244
O29	H31	0.980653
O32	H34	0.987436
O32	H33	0.981026
O35	H37	0.962284
O35	H36	0.988896
O38	H39	0.979457
O38	H41	0.987696

Solvation input


CPCM Dielectric	-0.09689436Eh
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	-1068.05415713	Eh
Nuclear Repulsion	1304.00926635	Eh
Electronic Energy	-2372.06342348	Eh
One Electron Energy	-4072.18978214	Eh
Two Electron Energy	1700.12635866	Eh
Potential Energy	-2129.33727198	Eh
Kinetic Energy	1061.28311485	Eh
Virial Ratio	2.00638005

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24764	0.05669	-0.19095
y	-0.02299	-0.08528	-0.10827
z	-1.83621	-0.21044	-2.04665
μ [Debye]			5.23201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05415713	Eh
Dispersion correction	-0.01929152	Eh
Final Single Point Energy	-1067.93610439	Eh
CPCM Dielectric	-0.09689436	Eh
Nuclear Repulsion	1304.00926635	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF34_orca
O	0.588777	-3.265402	-1.651646
H	-3.703724	1.209950	-1.126097
H	-0.702981	-1.075177	-0.097260
O	2.764364	0.086896	-2.214084
H	2.376500	0.749641	-1.617008
O	1.597656	0.739203	2.182930
H	2.282980	0.995724	2.807844
H	2.005130	-0.241048	-2.726729
H	1.685166	-0.245448	2.062020
O	-3.132923	1.002056	-0.379692
H	-2.251652	0.789606	-0.766417
O	-0.813288	-1.898521	0.427602
H	-1.747959	-1.858437	0.716854
O	1.629141	-1.858072	1.755843
H	2.183286	-1.960332	0.956875
H	0.715956	-1.927658	1.414046
O	-3.471368	-1.373946	1.042614
H	-3.446643	-0.533088	0.544152
H	-3.464555	-1.106070	1.966617
O	2.955249	-2.119414	-0.664828
H	3.824708	-2.515186	-0.778183
H	2.956042	-1.295105	-1.209733
O	-1.054612	0.810850	2.899612
H	-0.093677	0.820811	2.709112
H	-1.390582	0.093614	2.353038
O	0.390671	-1.084038	-3.242253
H	-0.014217	-1.266169	-4.095555
H	0.426533	-1.943860	-2.758620
O	-2.056071	2.898334	1.399726
H	-2.519081	2.370208	0.724686
H	-1.674326	2.215130	1.990760
O	1.456227	1.783644	-0.331962
H	1.590207	1.432671	0.574248
H	0.999927	2.650346	-0.207721
O	0.032007	4.026689	0.127934
H	-0.738712	3.621768	0.596772
H	-0.323176	4.307574	-0.721053
O	-0.667055	0.330719	-1.151127
H	-0.392407	-0.094454	-1.989590
H	1.472115	-3.010112	-1.322441
H	0.100920	0.877429	-0.857413
H	-0.010183	-2.956387	-0.949097

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	0.976645
O1	H42	0.973560
H2	O10	0.962369
H3	O12	0.982621
O4	H5	0.972712
O4	H8	0.973031
O6	H9	0.995899
O6	H7	0.962283
O10	H11	0.985561
O12	H13	0.979226
O14	H15	0.977693
O14	H16	0.977535
O17	H18	0.977813
O17	H19	0.962074
O20	H21	0.962000
O20	H22	0.988133
O23	H24	0.979686
O23	H25	0.962313
O26	H28	0.987158
O26	H27	0.961889
O29	H30	0.974153
O29	H31	0.980723
O32	H34	0.987329
O32	H33	0.980994
O35	H37	0.962201
O35	H36	0.988827
O38	H39	0.979400
O38	H41	0.987393

Solvation input


CPCM Dielectric	-0.09689493Eh
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	-1068.05398108	Eh
Nuclear Repulsion	1303.47163653	Eh
Electronic Energy	-2371.52561761	Eh
One Electron Energy	-4071.12093637	Eh
Two Electron Energy	1699.59531875	Eh
Potential Energy	-2129.33138454	Eh
Kinetic Energy	1061.27740345	Eh
Virial Ratio	2.00638530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24301	0.05592	-0.18709
y	-0.04333	-0.08702	-0.13035
z	-1.83722	-0.20879	-2.04601
μ [Debye]			5.23273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05398108	Eh
Dispersion correction	-0.01927184	Eh
Final Single Point Energy	-1067.93605356	Eh
CPCM Dielectric	-0.09689493	Eh
Nuclear Repulsion	1303.47163653	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF34_orca
O	0.591771	-3.265987	-1.655805
H	-3.706584	1.208575	-1.122168
H	-0.702967	-1.076980	-0.099490
O	2.766096	0.087411	-2.213596
H	2.377615	0.750014	-1.616374
O	1.596413	0.738902	2.184835
H	2.281931	0.995373	2.809893
H	2.008076	-0.240784	-2.727801
H	1.682073	-0.245968	2.064198
O	-3.134797	1.000925	-0.376489
H	-2.253788	0.789029	-0.764302
O	-0.813205	-1.900415	0.425366
H	-1.747335	-1.860095	0.717276
O	1.627288	-1.858623	1.756387
H	2.182591	-1.960891	0.958421
H	0.713944	-1.927593	1.413486
O	-3.469919	-1.376083	1.046408
H	-3.445927	-0.534621	0.548300
H	-3.463378	-1.108102	1.970555
O	2.954952	-2.119564	-0.664499
H	3.824582	-2.515335	-0.777598
H	2.955935	-1.295151	-1.209108
O	-1.055504	0.815017	2.901354
H	-0.094716	0.826083	2.710511
H	-1.392507	0.097730	2.354056
O	0.393010	-1.082838	-3.245369
H	-0.012192	-1.264155	-4.098861
H	0.424862	-1.942562	-2.761229
O	-2.056360	2.902225	1.399042
H	-2.519801	2.373798	0.724710
H	-1.675280	2.219425	1.991142
O	1.456561	1.781083	-0.331373
H	1.590233	1.430706	0.575031
H	1.000673	2.648017	-0.207451
O	0.033679	4.026223	0.126396
H	-0.737540	3.622346	0.595221
H	-0.320685	4.307228	-0.722647
O	-0.668369	0.329919	-1.153524
H	-0.393270	-0.095560	-1.991837
H	1.474543	-3.010560	-1.325742
H	0.100006	0.875849	-0.859312
H	-0.008334	-2.959079	-0.953186

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	0.976458
O1	H42	0.973649
H2	O10	0.962339
H3	O12	0.982686
O4	H5	0.972951
O4	H8	0.972992
O6	H9	0.995922
O6	H7	0.962502
O10	H11	0.985635
O12	H13	0.979508
O14	H15	0.977533
O14	H16	0.978026
O17	H18	0.978134
O17	H19	0.962239
O20	H21	0.962124
O20	H22	0.988057
O23	H24	0.979621
O23	H25	0.963123
O26	H28	0.987184
O26	H27	0.962036
O29	H30	0.974031
O29	H31	0.980826
O32	H34	0.987302
O32	H33	0.980918
O35	H37	0.961983
O35	H36	0.988783
O38	H39	0.979531
O38	H41	0.987421

Solvation input


CPCM Dielectric	-0.09690539Eh
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	-1068.05395277	Eh
Nuclear Repulsion	1303.09442188	Eh
Electronic Energy	-2371.14837465	Eh
One Electron Energy	-4070.37490183	Eh
Two Electron Energy	1699.22652718	Eh
Potential Energy	-2129.32526017	Eh
Kinetic Energy	1061.27130739	Eh
Virial Ratio	2.00639106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25010	0.05351	-0.19660
y	-0.04133	-0.08610	-0.12743
z	-1.83334	-0.20695	-2.04029
μ [Debye]			5.22008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05395277	Eh
Dispersion correction	-0.01925877	Eh
Final Single Point Energy	-1067.93609268	Eh
CPCM Dielectric	-0.09690539	Eh
Nuclear Repulsion	1303.09442188	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF34_orca
O	0.599547	-3.268129	-1.668152
H	-3.715497	1.201895	-1.109637
H	-0.704476	-1.080838	-0.104073
O	2.770035	0.088477	-2.212999
H	2.383622	0.749956	-1.612474
O	1.591839	0.737191	2.191427
H	2.278242	0.993487	2.815996
H	2.012534	-0.236636	-2.729575
H	1.675216	-0.247629	2.068865
O	-3.139309	0.997823	-0.366329
H	-2.259961	0.786996	-0.758243
O	-0.813330	-1.905250	0.419420
H	-1.745696	-1.865227	0.718519
O	1.620590	-1.860324	1.757263
H	2.179064	-1.960337	0.961685
H	0.707531	-1.930058	1.411278
O	-3.465967	-1.381860	1.057425
H	-3.444644	-0.538834	0.560853
H	-3.455501	-1.114441	1.982001
O	2.954244	-2.120592	-0.664232
H	3.824600	-2.515700	-0.775362
H	2.956460	-1.295024	-1.206834
O	-1.059481	0.829702	2.904869
H	-0.098466	0.836964	2.715241
H	-1.400817	0.110265	2.361146
O	0.395921	-1.078933	-3.253635
H	-0.009076	-1.260502	-4.107398
H	0.435114	-1.940553	-2.773339
O	-2.057225	2.914914	1.396619
H	-2.521202	2.384322	0.724773
H	-1.676254	2.234169	1.991386
O	1.457355	1.773024	-0.329497
H	1.588308	1.425689	0.578340
H	1.001784	2.640539	-0.209033
O	0.039291	4.025721	0.121487
H	-0.733546	3.626403	0.591405
H	-0.312207	4.302076	-0.730070
O	-0.672325	0.326940	-1.159935
H	-0.395074	-0.096333	-1.998871
H	1.480738	-3.011453	-1.335569
H	0.096327	0.870420	-0.862080
H	-0.003905	-2.963426	-0.967619

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	0.976213
O1	H42	0.973522
H2	O10	0.962364
H3	O12	0.982624
O4	H5	0.973396
O4	H8	0.972809
O6	H9	0.995913
O6	H7	0.962768
O10	H11	0.985544
O12	H13	0.979984
O14	H15	0.977159
O14	H16	0.978900
O17	H18	0.978637
O17	H19	0.962530
O20	H21	0.962278
O20	H22	0.987919
O23	H24	0.979572
O23	H25	0.964227
O26	H28	0.987223
O26	H27	0.962238
O29	H30	0.973745
O29	H31	0.980969
O32	H34	0.987238
O32	H33	0.980795
O35	H37	0.961807
O35	H36	0.988714
O38	H39	0.979715
O38	H41	0.987377

Solvation input


CPCM Dielectric	-0.09696085Eh
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	-1068.05379991	Eh
Nuclear Repulsion	1302.07314057	Eh
Electronic Energy	-2370.12694048	Eh
One Electron Energy	-4068.34851620	Eh
Two Electron Energy	1698.22157572	Eh
Potential Energy	-2129.31315269	Eh
Kinetic Energy	1061.25935278	Eh
Virial Ratio	2.00640225

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24901	0.04824	-0.20077
y	-0.04263	-0.08442	-0.12705
z	-1.81966	-0.20315	-2.02281
μ [Debye]			5.17692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05379991	Eh
Dispersion correction	-0.01922304	Eh
Final Single Point Energy	-1067.93614726	Eh
CPCM Dielectric	-0.09696085	Eh
Nuclear Repulsion	1302.07314057	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF34_orca
O	0.600525	-3.267495	-1.669268
H	-3.716198	1.200514	-1.107645
H	-0.704666	-1.081857	-0.105770
O	2.770249	0.089219	-2.212055
H	2.381997	0.750212	-1.612432
O	1.590886	0.736812	2.192061
H	2.277490	0.992821	2.816249
H	2.013807	-0.236871	-2.729479
H	1.674191	-0.248000	2.069569
O	-3.138902	0.997511	-0.364871
H	-2.260473	0.785832	-0.757877
O	-0.813050	-1.905081	0.419555
H	-1.745479	-1.865041	0.717640
O	1.619355	-1.860284	1.757098
H	2.178169	-1.960262	0.961754
H	0.706826	-1.930343	1.410470
O	-3.465081	-1.381942	1.058885
H	-3.444432	-0.539107	0.562357
H	-3.453583	-1.114672	1.983381
O	2.954794	-2.120147	-0.663870
H	3.824703	-2.516059	-0.774787
H	2.957389	-1.295460	-1.207812
O	-1.060475	0.831020	2.904806
H	-0.099284	0.836713	2.715802
H	-1.401751	0.111613	2.362117
O	0.397141	-1.078550	-3.254583
H	-0.007943	-1.259588	-4.108328
H	0.432628	-1.939604	-2.773330
O	-2.056668	2.916222	1.396264
H	-2.521424	2.385365	0.725140
H	-1.676415	2.235603	1.991443
O	1.456531	1.772116	-0.329386
H	1.587765	1.423812	0.578062
H	1.002846	2.640388	-0.207907
O	0.039968	4.025689	0.120468
H	-0.733437	3.627067	0.589980
H	-0.310825	4.301783	-0.731586
O	-0.672715	0.326586	-1.160817
H	-0.394824	-0.096459	-1.999592
H	1.481709	-3.010593	-1.336421
H	0.095744	0.869677	-0.862122
H	-0.002680	-2.964271	-0.968108

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	0.976356
O1	H42	0.973358
H2	O10	0.962390
H3	O12	0.982553
O4	H5	0.973242
O4	H8	0.972762
O6	H9	0.995891
O6	H7	0.962588
O10	H11	0.985342
O12	H13	0.979736
O14	H15	0.977160
O14	H16	0.978656
O17	H18	0.978436
O17	H19	0.962423
O20	H21	0.962180
O20	H22	0.987921
O23	H24	0.979614
O23	H25	0.963601
O26	H28	0.987055
O26	H27	0.962158
O29	H30	0.973763
O29	H31	0.980853
O32	H34	0.987159
O32	H33	0.980816
O35	H37	0.961915
O35	H36	0.988684
O38	H39	0.979660
O38	H41	0.987267

Solvation input


CPCM Dielectric	-0.09690218Eh
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	-1068.05380775	Eh
Nuclear Repulsion	1302.10894918	Eh
Electronic Energy	-2370.16275693	Eh
One Electron Energy	-4068.42447837	Eh
Two Electron Energy	1698.26172144	Eh
Potential Energy	-2129.32130761	Eh
Kinetic Energy	1061.26749985	Eh
Virial Ratio	2.00639453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25243	0.04749	-0.20494
y	-0.05006	-0.08367	-0.13373
z	-1.82104	-0.20285	-2.02389
μ [Debye]			5.18180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05380775	Eh
Dispersion correction	-0.01922284	Eh
Final Single Point Energy	-1067.93615588	Eh
CPCM Dielectric	-0.09690218	Eh
Nuclear Repulsion	1302.10894918	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF34_orca
O	0.600525	-3.267495	-1.669268
H	-3.716198	1.200514	-1.107645
H	-0.704666	-1.081857	-0.105770
O	2.770249	0.089219	-2.212055
H	2.381997	0.750212	-1.612432
O	1.590886	0.736812	2.192061
H	2.277490	0.992821	2.816249
H	2.013807	-0.236871	-2.729479
H	1.674191	-0.248000	2.069569
O	-3.138902	0.997511	-0.364871
H	-2.260473	0.785832	-0.757877
O	-0.813050	-1.905081	0.419555
H	-1.745479	-1.865041	0.717640
O	1.619355	-1.860284	1.757098
H	2.178169	-1.960262	0.961754
H	0.706826	-1.930343	1.410470
O	-3.465081	-1.381942	1.058885
H	-3.444432	-0.539107	0.562357
H	-3.453583	-1.114672	1.983381
O	2.954794	-2.120147	-0.663870
H	3.824703	-2.516059	-0.774787
H	2.957389	-1.295460	-1.207812
O	-1.060475	0.831020	2.904806
H	-0.099284	0.836713	2.715802
H	-1.401751	0.111613	2.362117
O	0.397141	-1.078550	-3.254583
H	-0.007943	-1.259588	-4.108328
H	0.432628	-1.939604	-2.773330
O	-2.056668	2.916222	1.396264
H	-2.521424	2.385365	0.725140
H	-1.676415	2.235603	1.991443
O	1.456531	1.772116	-0.329386
H	1.587765	1.423812	0.578062
H	1.002846	2.640388	-0.207907
O	0.039968	4.025689	0.120468
H	-0.733437	3.627067	0.589980
H	-0.310825	4.301783	-0.731586
O	-0.672715	0.326586	-1.160817
H	-0.394824	-0.096459	-1.999592
H	1.481709	-3.010593	-1.336421
H	0.095744	0.869677	-0.862122
H	-0.002680	-2.964271	-0.968108

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	0.976356
O1	H42	0.973358
H2	O10	0.962390
H3	O12	0.982553
O4	H5	0.973242
O4	H8	0.972762
O6	H9	0.995891
O6	H7	0.962588
O10	H11	0.985342
O12	H13	0.979736
O14	H15	0.977160
O14	H16	0.978656
O17	H18	0.978436
O17	H19	0.962423
O20	H21	0.962180
O20	H22	0.987921
O23	H24	0.979614
O23	H25	0.963601
O26	H28	0.987055
O26	H27	0.962158
O29	H30	0.973763
O29	H31	0.980853
O32	H34	0.987159
O32	H33	0.980816
O35	H37	0.961915
O35	H36	0.988684
O38	H39	0.979660
O38	H41	0.987267

Solvation input


CPCM Dielectric	-0.09690229Eh
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	-1068.05378740	Eh
Nuclear Repulsion	1302.10894918	Eh
Electronic Energy	-2370.16273658	Eh
One Electron Energy	-4068.42324723	Eh
Two Electron Energy	1698.26051064	Eh
Potential Energy	-2129.31995777	Eh
Kinetic Energy	1061.26617037	Eh
Virial Ratio	2.00639577

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25243	0.04737	-0.20506
y	-0.05006	-0.08363	-0.13369
z	-1.82104	-0.20287	-2.02391
μ [Debye]			5.18186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0537874	Eh
Dispersion correction	-0.01922284	Eh
Final Single Point Energy	-1067.93613554	Eh
CPCM Dielectric	-0.09690229	Eh
Nuclear Repulsion	1302.10894918	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496947
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances