/15H2O/14H2O/water CONF100

Title:	/15H2O/14H2O/water CONF100_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496881
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 )

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF100_orca
O	1.833433	-0.285364	-3.690866
H	0.774639	-3.345904	-0.687506
H	1.106327	-1.258754	-0.919968
O	-1.906915	1.655325	-2.219297
H	-1.922538	0.704264	-1.998216
O	0.762856	2.065031	-2.958283
H	1.166143	1.213942	-3.258133
H	-1.009334	1.805442	-2.572342
H	0.957848	2.705156	-3.649440
O	0.719167	-4.106671	-0.072841
H	-0.033642	-4.614301	-0.392144
O	0.818563	-1.839128	-1.655173
H	-0.142401	-1.641362	-1.718102
O	0.602211	1.569805	3.573886
H	1.127189	2.113215	2.977008
H	-0.262447	1.478642	3.114549
O	-0.328005	-2.854337	2.153150
H	0.072571	-3.310381	1.383277
H	0.353070	-2.240174	2.466037
O	1.613949	-0.851925	2.983602
H	2.539809	-0.898069	3.242000
H	1.278979	0.018181	3.310542
O	-1.293547	2.882552	0.157152
H	-1.599761	2.441260	-0.666651
H	-0.317555	2.879535	0.070270
O	1.167043	-0.069296	0.429083
H	1.435151	-0.399775	1.317133
H	0.209217	0.021305	0.500261
O	-1.723359	1.265255	2.182934
H	-2.491325	1.596354	2.660152
H	-1.595664	1.886481	1.411743
O	-2.221325	-1.227396	1.046214
H	-2.066813	-0.347822	1.447685
H	-1.533945	-1.813082	1.438746
O	1.446251	2.639261	-0.297796
H	1.478423	1.728705	0.045362
H	1.303102	2.513810	-1.254997
O	-1.804215	-1.048714	-1.552161
H	-2.465516	-1.601805	-1.978722
H	2.771109	-0.201866	-3.491275
H	-1.977430	-1.123340	-0.574022
H	1.488741	-0.891123	-2.999867

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	H42	0.981446
O1	H40	0.962312
H2	O10	0.979621
H3	O12	0.979882
O4	H5	0.976544
O4	H8	0.976129
O6	H7	0.988384
O6	H9	0.962019
O10	H11	0.962478
O12	H13	0.983119
O14	H15	0.962891
O14	H16	0.983328
O17	H19	0.968998
O17	H18	0.980378
O20	H21	0.962349
O20	H22	0.988018
O23	H24	0.983441
O23	H25	0.979856
O26	H27	0.984749
O26	H28	0.964731
O29	H31	0.998481
O29	H30	0.962879
O32	H33	0.979134
O32	H34	0.984683
O35	H36	0.973604
O35	H37	0.975942
O38	H41	0.996157
O38	H39	0.961864

Solvation input


CPCM Dielectric	-0.10779684Eh
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	-1068.05037052	Eh
Nuclear Repulsion	1289.60313701	Eh
Electronic Energy	-2357.65350753	Eh
One Electron Energy	-4043.22101915	Eh
Two Electron Energy	1685.56751162	Eh
Potential Energy	-2129.34159069	Eh
Kinetic Energy	1061.29122017	Eh
Virial Ratio	2.00636880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05854	0.32754	1.38609
y	-0.14172	-0.20520	-0.34692
z	-0.77895	0.02277	-0.75618
μ [Debye]			4.10907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05037052	Eh
Dispersion correction	-0.01879118	Eh
Final Single Point Energy	-1067.93699099	Eh
CPCM Dielectric	-0.10779684	Eh
Nuclear Repulsion	1289.60313701	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF100_orca
O	1.832966	-0.286015	-3.691175
H	0.775542	-3.344592	-0.685848
H	1.103621	-1.255820	-0.919184
O	-1.906551	1.654973	-2.218752
H	-1.922996	0.703626	-1.998118
O	0.760795	2.064507	-2.960541
H	1.172341	1.215194	-3.254552
H	-1.009762	1.803923	-2.574294
H	0.955939	2.703721	-3.652562
O	0.719159	-4.107525	-0.073933
H	-0.033688	-4.613854	-0.394366
O	0.818364	-1.837858	-1.654520
H	-0.143221	-1.642285	-1.717679
O	0.602238	1.568982	3.575779
H	1.127651	2.111289	2.978209
H	-0.262480	1.478506	3.116516
O	-0.327298	-2.855837	2.152702
H	0.074879	-3.308001	1.381272
H	0.352583	-2.241071	2.467791
O	1.611593	-0.852805	2.984206
H	2.537435	-0.900020	3.242570
H	1.277648	0.017532	3.312021
O	-1.293902	2.882104	0.158649
H	-1.600087	2.443541	-0.666558
H	-0.318141	2.883195	0.068715
O	1.169608	-0.067336	0.428738
H	1.435611	-0.401311	1.316132
H	0.212459	0.026715	0.499151
O	-1.723401	1.265135	2.183489
H	-2.491911	1.597190	2.659111
H	-1.595280	1.884254	1.410578
O	-2.220565	-1.227053	1.047311
H	-2.066447	-0.348714	1.448955
H	-1.533842	-1.812434	1.440685
O	1.446267	2.639176	-0.299701
H	1.481026	1.728873	0.044660
H	1.301779	2.511803	-1.256514
O	-1.804608	-1.048101	-1.551649
H	-2.464743	-1.602168	-1.980058
H	2.770713	-0.202912	-3.491426
H	-1.978741	-1.124960	-0.573358
H	1.487500	-0.890639	-2.999486

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	H42	0.981504
O1	H40	0.962380
H2	O10	0.979636
H3	O12	0.980234
O4	H5	0.976735
O4	H8	0.976128
O6	H7	0.988507
O6	H9	0.962065
O10	H11	0.962198
O12	H13	0.983302
O14	H15	0.962936
O14	H16	0.983283
O17	H19	0.969256
O17	H18	0.980461
O20	H21	0.962374
O20	H22	0.988164
O23	H24	0.983389
O23	H25	0.979897
O26	H27	0.984766
O26	H28	0.964333
O29	H31	0.998556
O29	H30	0.962852
O32	H33	0.978034
O32	H34	0.984379
O35	H36	0.973881
O35	H37	0.976008
O38	H41	0.996636
O38	H39	0.962446

Solvation input


CPCM Dielectric	-0.10779871Eh
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	-1068.05033336	Eh
Nuclear Repulsion	1289.54669567	Eh
Electronic Energy	-2357.59702903	Eh
One Electron Energy	-4043.10795848	Eh
Two Electron Energy	1685.51092945	Eh
Potential Energy	-2129.34006765	Eh
Kinetic Energy	1061.28973428	Eh
Virial Ratio	2.00637017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.06214	0.32783	1.38998
y	-0.13660	-0.20444	-0.34104
z	-0.78145	0.02298	-0.75848
μ [Debye]			4.11711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05033336	Eh
Dispersion correction	-0.01878883	Eh
Final Single Point Energy	-1067.93695734	Eh
CPCM Dielectric	-0.10779871	Eh
Nuclear Repulsion	1289.54669567	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF100_orca
O	1.833895	-0.286976	-3.690633
H	0.774795	-3.343177	-0.686365
H	1.102128	-1.253626	-0.917710
O	-1.905674	1.654359	-2.219700
H	-1.921873	0.702772	-1.999051
O	0.762735	2.064441	-2.961294
H	1.162931	1.211361	-3.260002
H	-1.008349	1.804179	-2.573675
H	0.955946	2.702147	-3.655317
O	0.719640	-4.106418	-0.074863
H	-0.031742	-4.614725	-0.395001
O	0.817855	-1.836084	-1.653610
H	-0.143735	-1.639870	-1.717093
O	0.601379	1.566874	3.578324
H	1.127194	2.109351	2.981199
H	-0.262988	1.477016	3.118389
O	-0.326541	-2.855457	2.152798
H	0.073947	-3.311158	1.382441
H	0.355617	-2.241607	2.465253
O	1.608898	-0.854409	2.984234
H	2.534271	-0.902225	3.244186
H	1.274719	0.015602	3.313173
O	-1.294317	2.883538	0.157958
H	-1.599293	2.441119	-0.665561
H	-0.318432	2.881949	0.069405
O	1.172161	-0.065357	0.427736
H	1.438629	-0.397650	1.315633
H	0.215561	0.030345	0.498815
O	-1.723795	1.266176	2.182285
H	-2.492250	1.596708	2.659013
H	-1.595171	1.888403	1.411796
O	-2.219918	-1.226623	1.048295
H	-2.065588	-0.349411	1.450176
H	-1.533451	-1.811983	1.441465
O	1.447245	2.639384	-0.301716
H	1.481861	1.728801	0.042506
H	1.303029	2.511834	-1.258581
O	-1.805315	-1.047901	-1.551444
H	-2.465219	-1.602820	-1.980069
H	2.771088	-0.200974	-3.489342
H	-1.980345	-1.124065	-0.572878
H	1.488512	-0.890920	-2.998185

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	H42	0.981592
O1	H40	0.962416
H2	O10	0.979548
H3	O12	0.980621
O4	H5	0.976968
O4	H8	0.976185
O6	H7	0.988498
O6	H9	0.962116
O10	H11	0.961998
O12	H13	0.983456
O14	H15	0.962975
O14	H16	0.983232
O17	H19	0.969422
O17	H18	0.980563
O20	H21	0.962381
O20	H22	0.988330
O23	H24	0.983325
O23	H25	0.979896
O26	H27	0.984777
O26	H28	0.963999
O29	H31	0.998681
O29	H30	0.962831
O32	H33	0.977152
O32	H34	0.984107
O35	H36	0.974089
O35	H37	0.976042
O38	H41	0.997009
O38	H39	0.962875

Solvation input


CPCM Dielectric	-0.10782958Eh
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	-1068.05039205	Eh
Nuclear Repulsion	1289.52111609	Eh
Electronic Energy	-2357.57150814	Eh
One Electron Energy	-4043.05464854	Eh
Two Electron Energy	1685.48314040	Eh
Potential Energy	-2129.33987352	Eh
Kinetic Energy	1061.28948148	Eh
Virial Ratio	2.00637047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05318	0.32699	1.38018
y	-0.14460	-0.20365	-0.34825
z	-0.77586	0.02449	-0.75136
μ [Debye]			4.09120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05039205	Eh
Dispersion correction	-0.01878746	Eh
Final Single Point Energy	-1067.93699449	Eh
CPCM Dielectric	-0.10782958	Eh
Nuclear Repulsion	1289.52111609	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF100_orca
O	1.833631	-0.287012	-3.689744
H	0.775938	-3.343247	-0.688011
H	1.103222	-1.252244	-0.917154
O	-1.906099	1.653623	-2.219439
H	-1.921926	0.702357	-1.997633
O	0.760367	2.063367	-2.963481
H	1.168090	1.212780	-3.258883
H	-1.009094	1.803227	-2.574298
H	0.955318	2.702153	-3.655980
O	0.720262	-4.105904	-0.075872
H	-0.032329	-4.613390	-0.394834
O	0.817584	-1.834786	-1.652443
H	-0.143819	-1.637626	-1.715341
O	0.600950	1.565532	3.579714
H	1.126764	2.108361	2.982934
H	-0.263466	1.476338	3.119816
O	-0.325904	-2.856408	2.152676
H	0.075590	-3.310228	1.381801
H	0.355023	-2.241828	2.466385
O	1.607374	-0.855861	2.984276
H	2.532712	-0.903756	3.244264
H	1.273465	0.014475	3.312659
O	-1.293522	2.883230	0.158153
H	-1.599143	2.442925	-0.666302
H	-0.317714	2.880641	0.069500
O	1.172540	-0.063920	0.427864
H	1.438822	-0.396406	1.315696
H	0.215627	0.030850	0.498601
O	-1.723899	1.266767	2.183035
H	-2.492405	1.598538	2.658805
H	-1.595199	1.886968	1.410856
O	-2.219803	-1.227308	1.048531
H	-2.065401	-0.349405	1.450070
H	-1.532748	-1.812558	1.441120
O	1.448074	2.640126	-0.304073
H	1.481782	1.729605	0.040243
H	1.302142	2.512771	-1.260701
O	-1.805943	-1.048177	-1.550926
H	-2.466418	-1.602596	-1.978639
H	2.771451	-0.203894	-3.490370
H	-1.979917	-1.123959	-0.572335
H	1.488057	-0.891198	-2.997559

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	H42	0.981622
O1	H40	0.962375
H2	O10	0.979520
H3	O12	0.980609
O4	H5	0.976911
O4	H8	0.976178
O6	H7	0.988432
O6	H9	0.962085
O10	H11	0.962119
O12	H13	0.983425
O14	H15	0.962959
O14	H16	0.983197
O17	H19	0.969424
O17	H18	0.980509
O20	H21	0.962361
O20	H22	0.988340
O23	H24	0.983361
O23	H25	0.979830
O26	H27	0.984733
O26	H28	0.964193
O29	H31	0.998736
O29	H30	0.962824
O32	H33	0.977644
O32	H34	0.984220
O35	H36	0.974032
O35	H37	0.976039
O38	H41	0.996820
O38	H39	0.962573

Solvation input


CPCM Dielectric	-0.10790043Eh
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	-1068.05041943	Eh
Nuclear Repulsion	1289.52785165	Eh
Electronic Energy	-2357.57827108	Eh
One Electron Energy	-4043.06427550	Eh
Two Electron Energy	1685.48600443	Eh
Potential Energy	-2129.34039645	Eh
Kinetic Energy	1061.28997702	Eh
Virial Ratio	2.00637002

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05976	0.32754	1.38730
y	-0.13891	-0.20250	-0.34141
z	-0.77562	0.02517	-0.75044
μ [Debye]			4.10194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05041943	Eh
Dispersion correction	-0.01878782	Eh
Final Single Point Energy	-1067.93701111	Eh
CPCM Dielectric	-0.10790043	Eh
Nuclear Repulsion	1289.52785165	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF100_orca
O	1.833631	-0.287012	-3.689744
H	0.775938	-3.343247	-0.688011
H	1.103222	-1.252244	-0.917154
O	-1.906099	1.653623	-2.219439
H	-1.921926	0.702357	-1.997633
O	0.760367	2.063367	-2.963481
H	1.168090	1.212780	-3.258883
H	-1.009094	1.803227	-2.574298
H	0.955318	2.702153	-3.655980
O	0.720262	-4.105904	-0.075872
H	-0.032329	-4.613390	-0.394834
O	0.817584	-1.834786	-1.652443
H	-0.143819	-1.637626	-1.715341
O	0.600950	1.565532	3.579714
H	1.126764	2.108361	2.982934
H	-0.263466	1.476338	3.119816
O	-0.325904	-2.856408	2.152676
H	0.075590	-3.310228	1.381801
H	0.355023	-2.241828	2.466385
O	1.607374	-0.855861	2.984276
H	2.532712	-0.903756	3.244264
H	1.273465	0.014475	3.312659
O	-1.293522	2.883230	0.158153
H	-1.599143	2.442925	-0.666302
H	-0.317714	2.880641	0.069500
O	1.172540	-0.063920	0.427864
H	1.438822	-0.396406	1.315696
H	0.215627	0.030850	0.498601
O	-1.723899	1.266767	2.183035
H	-2.492405	1.598538	2.658805
H	-1.595199	1.886968	1.410856
O	-2.219803	-1.227308	1.048531
H	-2.065401	-0.349405	1.450070
H	-1.532748	-1.812558	1.441120
O	1.448074	2.640126	-0.304073
H	1.481782	1.729605	0.040243
H	1.302142	2.512771	-1.260701
O	-1.805943	-1.048177	-1.550926
H	-2.466418	-1.602596	-1.978639
H	2.771451	-0.203894	-3.490370
H	-1.979917	-1.123959	-0.572335
H	1.488057	-0.891198	-2.997559

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	H42	0.981622
O1	H40	0.962375
H2	O10	0.979520
H3	O12	0.980609
O4	H5	0.976911
O4	H8	0.976178
O6	H7	0.988432
O6	H9	0.962085
O10	H11	0.962119
O12	H13	0.983425
O14	H15	0.962959
O14	H16	0.983197
O17	H19	0.969424
O17	H18	0.980509
O20	H21	0.962361
O20	H22	0.988340
O23	H24	0.983361
O23	H25	0.979830
O26	H27	0.984733
O26	H28	0.964193
O29	H31	0.998736
O29	H30	0.962824
O32	H33	0.977644
O32	H34	0.984220
O35	H36	0.974032
O35	H37	0.976039
O38	H41	0.996820
O38	H39	0.962573

Solvation input


CPCM Dielectric	-0.10790559Eh
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	-1068.05042589	Eh
Nuclear Repulsion	1289.52785165	Eh
Electronic Energy	-2357.57827753	Eh
One Electron Energy	-4043.06414012	Eh
Two Electron Energy	1685.48586259	Eh
Potential Energy	-2129.34030876	Eh
Kinetic Energy	1061.28988287	Eh
Virial Ratio	2.00637012

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05976	0.32750	1.38727
y	-0.13891	-0.20238	-0.34129
z	-0.77562	0.02544	-0.75018
μ [Debye]			4.10148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05042589	Eh
Dispersion correction	-0.01878782	Eh
Final Single Point Energy	-1067.93701756	Eh
CPCM Dielectric	-0.10790559	Eh
Nuclear Repulsion	1289.52785165	Eh

Report data

This HTML file

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