/15H2O/14H2OH3O/water CONF205

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF205_orca
O	-1.702378	-1.869272	1.016995
H	2.282282	2.809352	-2.670569
H	-3.328316	2.895161	1.254158
O	-0.019624	2.297237	1.039170
H	-0.984210	2.283978	1.201237
O	2.544668	-2.555872	1.370729
H	2.301612	-2.530772	0.419179
H	0.053335	1.972028	0.109267
H	3.015459	-3.384254	1.506115
O	2.009516	1.939072	-2.978769
H	2.565515	1.315980	-2.465332
O	-2.804512	2.136204	0.976347
H	-2.876302	2.108178	-0.004574
O	-3.231898	-0.686865	-2.428952
H	-3.220128	-0.706088	-3.392046
H	-1.013298	-1.520561	-0.558182
O	1.285519	0.750451	2.496124
H	0.710073	1.368774	1.882693
H	0.831342	-0.178830	2.602048
O	1.897889	-2.166945	-1.245760
H	0.942619	-1.931830	-1.356319
H	2.082873	-2.849084	-1.899497
O	-0.650610	-1.339459	-1.453606
H	-0.425279	-0.379610	-1.450409
H	2.184257	0.561093	2.037314
O	3.494459	0.070775	1.416916
H	3.471158	0.232385	0.451549
H	3.352982	-0.894400	1.485943
O	-2.795049	1.883038	-1.735696
H	-3.243124	2.486688	-2.337398
H	-3.045616	0.968825	-2.016093
O	0.357180	-1.573932	2.735768
H	1.090739	-2.065930	2.311494
H	-0.414321	-1.694373	2.134341
O	3.346989	0.144958	-1.375401
H	2.843679	-0.700073	-1.413805
H	4.227417	-0.071608	-1.700719
O	-3.696210	-0.297924	1.784432
H	-3.642593	-0.298567	2.745936
H	-3.418460	0.607762	1.521012
O	-0.115089	1.318624	-1.450912
H	-0.978800	1.672176	-1.739192
H	-2.043054	-2.770196	1.039293
H	0.574949	1.610869	-2.091661
H	-2.463184	-1.288192	1.287407
H	-2.349650	-1.017366	-2.169824

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.963442
O1	H45	0.994788
H2	O10	0.962692
H3	O12	0.963102
O4	H8	0.987828
O4	H5	0.978196
O6	H9	0.962388
O6	H7	0.982422
O10	H11	0.980304
O12	H13	0.983944
O14	H46	0.977108
O14	H15	0.963358
H16	O23	0.982916
O17	H25	1.026690
O17	H18	1.043915
O17	H19	1.039740
O20	H22	0.962759
O20	H21	0.989971
O23	H24	0.985948
O26	H27	0.979078
O26	H28	0.977928
O29	H30	0.962917
O29	H31	0.988530
O32	H33	0.979887
O32	H34	0.985614
O35	H37	0.963268
O35	H36	0.984314
O38	H40	0.983261
O38	H39	0.962998
O41	H42	0.976781
O41	H44	0.985961

Solvation input


CPCM Dielectric	-0.15885725Eh
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	-1144.80338947	Eh
Nuclear Repulsion	1467.40086951	Eh
Electronic Energy	-2612.20425898	Eh
One Electron Energy	-4486.04186418	Eh
Two Electron Energy	1873.83760521	Eh
Potential Energy	-2282.23464748	Eh
Kinetic Energy	1137.43125801	Eh
Virial Ratio	2.00648139

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62400	0.32369	-0.30030
y	-1.23728	0.11168	-1.12560
z	-3.00408	0.57268	-2.43139
μ [Debye]			6.85288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80338947	Eh
Dispersion correction	-0.02019813	Eh
Final Single Point Energy	-1144.67577045	Eh
CPCM Dielectric	-0.15885725	Eh
Nuclear Repulsion	1467.40086951	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF205_orca
O	-1.700835	-1.868582	1.016806
H	2.282433	2.808301	-2.673083
H	-3.329283	2.894253	1.254584
O	-0.019887	2.297781	1.039377
H	-0.984317	2.284056	1.202092
O	2.545129	-2.555894	1.371296
H	2.301348	-2.530993	0.419960
H	0.052843	1.972012	0.109449
H	3.014128	-3.385099	1.506753
O	2.009806	1.937135	-2.978565
H	2.565628	1.314452	-2.464511
O	-2.804736	2.135968	0.977026
H	-2.877699	2.106959	-0.003695
O	-3.232197	-0.685273	-2.432605
H	-3.217567	-0.703789	-3.394943
H	-1.013653	-1.522088	-0.560578
O	1.285372	0.751763	2.497054
H	0.709705	1.369878	1.883053
H	0.831455	-0.177562	2.602674
O	1.897230	-2.167091	-1.245227
H	0.942288	-1.932369	-1.356977
H	2.083274	-2.849392	-1.898311
O	-0.651481	-1.338416	-1.455643
H	-0.425899	-0.378738	-1.448766
H	2.183884	0.562398	2.038244
O	3.493911	0.071418	1.415985
H	3.471151	0.231981	0.450354
H	3.353462	-0.893882	1.485181
O	-2.795044	1.883651	-1.734819
H	-3.244567	2.487041	-2.334656
H	-3.046261	0.970246	-2.015621
O	0.357639	-1.573156	2.736756
H	1.091373	-2.064696	2.312204
H	-0.413474	-1.693724	2.134799
O	3.347419	0.143849	-1.376555
H	2.843981	-0.701120	-1.414444
H	4.227873	-0.073220	-1.701434
O	-3.695709	-0.298350	1.783178
H	-3.645266	-0.300647	2.744488
H	-3.417247	0.607354	1.522120
O	-0.114848	1.319310	-1.449947
H	-0.978094	1.673208	-1.739164
H	-2.039500	-2.769977	1.040129
H	0.575648	1.610164	-2.091062
H	-2.462339	-1.289053	1.287746
H	-2.352275	-1.018468	-2.169952

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.963198
O1	H45	0.994561
H2	O10	0.962588
H3	O12	0.962904
O4	H8	0.988019
O4	H5	0.978156
O6	H9	0.962232
O6	H7	0.982390
O10	H11	0.980267
O12	H13	0.983859
O14	H46	0.976867
O14	H15	0.962627
H16	O23	0.982876
O17	H25	1.026494
O17	H18	1.044249
O17	H19	1.039635
O20	H22	0.962635
O20	H21	0.989695
O23	H24	0.985858
O26	H27	0.979154
O26	H28	0.977915
O29	H30	0.962265
O29	H31	0.988063
O32	H33	0.979909
O32	H34	0.985649
O35	H37	0.963257
O35	H36	0.984306
O38	H40	0.982849
O38	H39	0.962635
O41	H42	0.976772
O41	H44	0.986108

Solvation input


CPCM Dielectric	-0.15881672Eh
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	-1144.80333761	Eh
Nuclear Repulsion	1467.36630588	Eh
Electronic Energy	-2612.16964349	Eh
One Electron Energy	-4485.97183701	Eh
Two Electron Energy	1873.80219352	Eh
Potential Energy	-2282.24206869	Eh
Kinetic Energy	1137.43873108	Eh
Virial Ratio	2.00647473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62634	0.32516	-0.30118
y	-1.24751	0.11313	-1.13438
z	-2.99576	0.57246	-2.42331
μ [Debye]			6.84397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80333761	Eh
Dispersion correction	-0.02019584	Eh
Final Single Point Energy	-1144.67574152	Eh
CPCM Dielectric	-0.15881672	Eh
Nuclear Repulsion	1467.36630588	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF205_orca
O	-1.695630	-1.867503	1.017427
H	2.283062	2.803947	-2.677722
H	-3.331737	2.891299	1.257747
O	-0.020991	2.298552	1.040405
H	-0.985155	2.284306	1.204250
O	2.545485	-2.556163	1.373254
H	2.301046	-2.531673	0.422205
H	0.051386	1.972163	0.110187
H	3.011363	-3.386845	1.509122
O	2.009867	1.931301	-2.977838
H	2.566069	1.308538	-2.464212
O	-2.806643	2.133762	0.980051
H	-2.878566	2.106273	-0.000687
O	-3.232340	-0.683448	-2.440795
H	-3.217434	-0.696915	-3.402261
H	-1.015514	-1.519098	-0.564103
O	1.285840	0.755745	2.499236
H	0.708372	1.373148	1.884792
H	0.832460	-0.173362	2.606279
O	1.896387	-2.168315	-1.243808
H	0.942246	-1.933901	-1.357735
H	2.084118	-2.851119	-1.895622
O	-0.653457	-1.338523	-1.459565
H	-0.427752	-0.378910	-1.454132
H	2.182325	0.565553	2.038104
O	3.493275	0.073475	1.413513
H	3.470767	0.231545	0.447341
H	3.353266	-0.891720	1.483681
O	-2.796379	1.885030	-1.731491
H	-3.248393	2.488919	-2.327663
H	-3.046956	0.973446	-2.015915
O	0.359365	-1.570465	2.740078
H	1.093084	-2.061728	2.315105
H	-0.410940	-1.690876	2.136939
O	3.348828	0.140445	-1.379463
H	2.844720	-0.704192	-1.416076
H	4.229080	-0.077911	-1.704020
O	-3.695613	-0.302366	1.781230
H	-3.648920	-0.304525	2.742219
H	-3.419272	0.603498	1.520509
O	-0.114249	1.319792	-1.446642
H	-0.976473	1.675085	-1.737029
H	-2.031401	-2.769586	1.042286
H	0.577216	1.609582	-2.087711
H	-2.458454	-1.289695	1.287018
H	-2.352554	-1.014967	-2.177731

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962868
O1	H45	0.994204
H2	O10	0.962401
H3	O12	0.962653
O4	H8	0.988470
O4	H5	0.978090
O6	H9	0.962047
O6	H7	0.982265
O10	H11	0.980309
O12	H13	0.983756
O14	H46	0.976284
O14	H15	0.961676
H16	O23	0.982621
O17	H25	1.025915
O17	H18	1.045082
O17	H19	1.039351
O20	H22	0.962458
O20	H21	0.989098
O23	H24	0.985814
O26	H27	0.979276
O26	H28	0.977818
O29	H30	0.961467
O29	H31	0.987254
O32	H33	0.979941
O32	H34	0.985721
O35	H37	0.963255
O35	H36	0.984316
O38	H40	0.982308
O38	H39	0.962125
O41	H42	0.976723
O41	H44	0.986444

Solvation input


CPCM Dielectric	-0.15887666Eh
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	-1144.80329450	Eh
Nuclear Repulsion	1467.18563915	Eh
Electronic Energy	-2611.98893366	Eh
One Electron Energy	-4485.60534341	Eh
Two Electron Energy	1873.61640976	Eh
Potential Energy	-2282.25170348	Eh
Kinetic Energy	1137.44840898	Eh
Virial Ratio	2.00646613

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63136	0.32885	-0.30251
y	-1.24040	0.11748	-1.12291
z	-2.99951	0.57214	-2.42736
μ [Debye]			6.84142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.8032945	Eh
Dispersion correction	-0.0201887	Eh
Final Single Point Energy	-1144.67575433	Eh
CPCM Dielectric	-0.15887666	Eh
Nuclear Repulsion	1467.18563915	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF205_orca
O	-1.695630	-1.867503	1.017427
H	2.283062	2.803947	-2.677722
H	-3.331737	2.891299	1.257747
O	-0.020991	2.298552	1.040405
H	-0.985155	2.284306	1.204250
O	2.545485	-2.556163	1.373254
H	2.301046	-2.531673	0.422205
H	0.051386	1.972163	0.110187
H	3.011363	-3.386845	1.509122
O	2.009867	1.931301	-2.977838
H	2.566069	1.308538	-2.464212
O	-2.806643	2.133762	0.980051
H	-2.878566	2.106273	-0.000687
O	-3.232340	-0.683448	-2.440795
H	-3.217434	-0.696915	-3.402261
H	-1.015514	-1.519098	-0.564103
O	1.285840	0.755745	2.499236
H	0.708372	1.373148	1.884792
H	0.832460	-0.173362	2.606279
O	1.896387	-2.168315	-1.243808
H	0.942246	-1.933901	-1.357735
H	2.084118	-2.851119	-1.895622
O	-0.653457	-1.338523	-1.459565
H	-0.427752	-0.378910	-1.454132
H	2.182325	0.565553	2.038104
O	3.493275	0.073475	1.413513
H	3.470767	0.231545	0.447341
H	3.353266	-0.891720	1.483681
O	-2.796379	1.885030	-1.731491
H	-3.248393	2.488919	-2.327663
H	-3.046956	0.973446	-2.015915
O	0.359365	-1.570465	2.740078
H	1.093084	-2.061728	2.315105
H	-0.410940	-1.690876	2.136939
O	3.348828	0.140445	-1.379463
H	2.844720	-0.704192	-1.416076
H	4.229080	-0.077911	-1.704020
O	-3.695613	-0.302366	1.781230
H	-3.648920	-0.304525	2.742219
H	-3.419272	0.603498	1.520509
O	-0.114249	1.319792	-1.446642
H	-0.976473	1.675085	-1.737029
H	-2.031401	-2.769586	1.042286
H	0.577216	1.609582	-2.087711
H	-2.458454	-1.289695	1.287018
H	-2.352554	-1.014967	-2.177731

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962868
O1	H45	0.994204
H2	O10	0.962401
H3	O12	0.962653
O4	H8	0.988470
O4	H5	0.978090
O6	H9	0.962047
O6	H7	0.982265
O10	H11	0.980309
O12	H13	0.983756
O14	H46	0.976284
O14	H15	0.961676
H16	O23	0.982621
O17	H25	1.025915
O17	H18	1.045082
O17	H19	1.039351
O20	H22	0.962458
O20	H21	0.989098
O23	H24	0.985814
O26	H27	0.979276
O26	H28	0.977818
O29	H30	0.961467
O29	H31	0.987254
O32	H33	0.979941
O32	H34	0.985721
O35	H37	0.963255
O35	H36	0.984316
O38	H40	0.982308
O38	H39	0.962125
O41	H42	0.976723
O41	H44	0.986444

Solvation input


CPCM Dielectric	-0.15887752Eh
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	-1144.80326658	Eh
Nuclear Repulsion	1467.18563915	Eh
Electronic Energy	-2611.98890573	Eh
One Electron Energy	-4485.60384405	Eh
Two Electron Energy	1873.61493832	Eh
Potential Energy	-2282.24978749	Eh
Kinetic Energy	1137.44652091	Eh
Virial Ratio	2.00646777

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63136	0.32888	-0.30249
y	-1.24040	0.11754	-1.12285
z	-2.99951	0.57207	-2.42744
μ [Debye]			6.84152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80326658	Eh
Dispersion correction	-0.0201887	Eh
Final Single Point Energy	-1144.67572641	Eh
CPCM Dielectric	-0.15887752	Eh
Nuclear Repulsion	1467.18563915	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF205_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497025
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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