/15H2O/14H2OH3O/water CONF324

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF324_orca
O	-1.087132	-0.610319	0.836074
H	1.058312	-0.161497	3.022775
H	-0.888064	-2.085152	-0.015962
O	2.954182	-1.008606	-0.001645
H	2.885793	-0.957064	0.978219
O	1.805021	-3.601258	2.676657
H	1.824756	-3.703079	1.693919
H	3.855456	-0.746728	-0.216044
H	2.555035	-4.116320	2.992296
O	0.209415	0.338677	3.052300
H	-0.092308	0.309519	3.965579
O	-0.735739	-2.869410	-0.590854
H	-1.404078	-3.513501	-0.334021
O	-1.575374	3.483769	0.700152
H	-1.950280	4.069697	1.365371
H	2.354259	-2.810173	-0.133909
O	-0.218555	0.409625	-2.955218
H	-1.074233	1.015460	-2.856020
H	0.282277	0.476743	-2.061903
O	-0.958445	-2.008813	-3.137386
H	-0.285158	-2.491912	-3.629064
H	-0.907282	-2.362784	-2.216929
O	1.886014	-3.656167	-0.025696
H	0.958907	-3.441233	-0.244722
H	-0.520464	-0.569559	-3.051540
O	0.777962	2.552003	1.477793
H	0.573641	1.869764	2.147531
H	0.962195	2.027782	0.680407
O	-1.277051	4.282417	-1.910555
H	-1.968673	4.925644	-2.104639
H	-1.368476	4.102836	-0.950935
O	0.868393	0.582818	-0.666982
H	0.171676	0.141454	-0.125665
H	1.676087	0.037944	-0.520344
O	2.482454	-1.041239	2.683099
H	3.221083	-0.892105	3.282622
H	2.252762	-2.006477	2.763786
O	-2.224793	1.852451	-2.648216
H	-2.582012	1.572192	-1.778729
H	-1.881771	2.763701	-2.474098
O	-2.876280	1.249233	-0.023598
H	-3.789601	1.250666	0.281265
H	-1.812773	0.009735	0.605550
H	-2.473648	2.081835	0.322387
H	-0.742752	-0.338781	1.712899
H	-0.695979	3.180728	1.052735

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	H45	0.980384
O1	H43	0.981918
H2	O10	0.985734
H3	O12	0.984258
O4	H8	0.962726
O4	H5	0.983599
O6	H7	0.988196
O6	H9	0.963036
O10	H11	0.962271
O12	H13	0.963065
O14	H15	0.962488
O14	H46	0.994728
H16	O23	0.972969
O17	H19	1.026328
O17	H25	1.029188
O17	H18	1.053120
O20	H22	0.987499
O20	H21	0.963560
O23	H24	0.976574
O26	H27	0.977623
O26	H28	0.971892
O29	H31	0.980550
O29	H30	0.964236
O32	H34	0.985272
O32	H33	0.986530
O35	H36	0.962934
O35	H37	0.995466
O38	H39	0.980897
O38	H40	0.989120
O41	H44	0.987443
O41	H42	0.962860

Solvation input


CPCM Dielectric	-0.16204982Eh
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	-1144.80250739	Eh
Nuclear Repulsion	1457.15082792	Eh
Electronic Energy	-2601.95333531	Eh
One Electron Energy	-4465.41427411	Eh
Two Electron Energy	1863.46093880	Eh
Potential Energy	-2282.23287086	Eh
Kinetic Energy	1137.43036347	Eh
Virial Ratio	2.00648140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.10991	-0.30418	-0.19427
y	-0.22228	0.10645	-0.11583
z	4.35910	-0.75285	3.60625
μ [Debye]			9.18437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80250739	Eh
Dispersion correction	-0.02049931	Eh
Final Single Point Energy	-1144.67528275	Eh
CPCM Dielectric	-0.16204982	Eh
Nuclear Repulsion	1457.15082792	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF324_orca
O	-1.087709	-0.609503	0.834054
H	1.057145	-0.163452	3.022553
H	-0.889004	-2.084504	-0.016949
O	2.953968	-1.009336	-0.000350
H	2.885942	-0.958181	0.979535
O	1.807010	-3.604081	2.677053
H	1.823084	-3.704481	1.694331
H	3.855173	-0.747314	-0.214912
H	2.560285	-4.115899	2.988436
O	0.208956	0.337704	3.051490
H	-0.093368	0.308305	3.964573
O	-0.736285	-2.869187	-0.591172
H	-1.405040	-3.512903	-0.334690
O	-1.574745	3.485466	0.699568
H	-1.948890	4.070929	1.365706
H	2.352984	-2.811023	-0.133805
O	-0.216349	0.410108	-2.953068
H	-1.072757	1.014770	-2.853882
H	0.284841	0.477768	-2.059925
O	-0.959260	-2.007700	-3.137135
H	-0.285533	-2.490823	-3.628144
H	-0.908920	-2.361942	-2.216924
O	1.884567	-3.656911	-0.025921
H	0.957524	-3.441505	-0.244776
H	-0.517913	-0.568984	-3.049984
O	0.779903	2.552962	1.477714
H	0.574583	1.871091	2.147190
H	0.965090	2.028244	0.680856
O	-1.283681	4.282207	-1.914046
H	-1.977085	4.922218	-2.103020
H	-1.366942	4.103901	-0.953836
O	0.870785	0.584295	-0.665119
H	0.172733	0.143188	-0.125364
H	1.677597	0.038057	-0.517979
O	2.483496	-1.042986	2.684980
H	3.222164	-0.893272	3.284150
H	2.254151	-2.007928	2.765547
O	-2.224540	1.850592	-2.648951
H	-2.582213	1.571459	-1.779353
H	-1.882625	2.762407	-2.476039
O	-2.877605	1.250523	-0.023509
H	-3.790851	1.253356	0.281329
H	-1.813635	0.010419	0.604097
H	-2.473794	2.082185	0.322541
H	-0.743884	-0.339066	1.711367
H	-0.694591	3.183344	1.050541

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	H45	0.980321
O1	H43	0.981912
H2	O10	0.985606
H3	O12	0.984268
O4	H8	0.962737
O4	H5	0.983575
O6	H7	0.987968
O6	H9	0.962466
O10	H11	0.962281
O12	H13	0.963009
O14	H15	0.962544
O14	H46	0.994551
H16	O23	0.972923
O17	H19	1.026389
O17	H25	1.029055
O17	H18	1.053038
O20	H22	0.987325
O20	H21	0.963538
O23	H24	0.976579
O26	H27	0.977396
O26	H28	0.971908
O29	H31	0.980168
O29	H30	0.962359
O32	H34	0.985379
O32	H33	0.986503
O35	H36	0.962834
O35	H37	0.995090
O38	H39	0.980839
O38	H40	0.989046
O41	H44	0.987155
O41	H42	0.962784

Solvation input


CPCM Dielectric	-0.16205797Eh
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	-1144.80247454	Eh
Nuclear Repulsion	1456.99940282	Eh
Electronic Energy	-2601.80187736	Eh
One Electron Energy	-4465.09919486	Eh
Two Electron Energy	1863.29731750	Eh
Potential Energy	-2282.24166931	Eh
Kinetic Energy	1137.43919477	Eh
Virial Ratio	2.00647356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.11388	-0.30455	-0.19066
y	-0.21966	0.10963	-0.11003
z	4.35997	-0.75430	3.60568
μ [Debye]			9.18197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80247454	Eh
Dispersion correction	-0.02049524	Eh
Final Single Point Energy	-1144.6752887	Eh
CPCM Dielectric	-0.16205797	Eh
Nuclear Repulsion	1456.99940282	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF324_orca
O	-1.087709	-0.609503	0.834054
H	1.057145	-0.163452	3.022553
H	-0.889004	-2.084504	-0.016949
O	2.953968	-1.009336	-0.000350
H	2.885942	-0.958181	0.979535
O	1.807010	-3.604081	2.677053
H	1.823084	-3.704481	1.694331
H	3.855173	-0.747314	-0.214912
H	2.560285	-4.115899	2.988436
O	0.208956	0.337704	3.051490
H	-0.093368	0.308305	3.964573
O	-0.736285	-2.869187	-0.591172
H	-1.405040	-3.512903	-0.334690
O	-1.574745	3.485466	0.699568
H	-1.948890	4.070929	1.365706
H	2.352984	-2.811023	-0.133805
O	-0.216349	0.410108	-2.953068
H	-1.072757	1.014770	-2.853882
H	0.284841	0.477768	-2.059925
O	-0.959260	-2.007700	-3.137135
H	-0.285533	-2.490823	-3.628144
H	-0.908920	-2.361942	-2.216924
O	1.884567	-3.656911	-0.025921
H	0.957524	-3.441505	-0.244776
H	-0.517913	-0.568984	-3.049984
O	0.779903	2.552962	1.477714
H	0.574583	1.871091	2.147190
H	0.965090	2.028244	0.680856
O	-1.283681	4.282207	-1.914046
H	-1.977085	4.922218	-2.103020
H	-1.366942	4.103901	-0.953836
O	0.870785	0.584295	-0.665119
H	0.172733	0.143188	-0.125364
H	1.677597	0.038057	-0.517979
O	2.483496	-1.042986	2.684980
H	3.222164	-0.893272	3.284150
H	2.254151	-2.007928	2.765547
O	-2.224540	1.850592	-2.648951
H	-2.582213	1.571459	-1.779353
H	-1.882625	2.762407	-2.476039
O	-2.877605	1.250523	-0.023509
H	-3.790851	1.253356	0.281329
H	-1.813635	0.010419	0.604097
H	-2.473794	2.082185	0.322541
H	-0.743884	-0.339066	1.711367
H	-0.694591	3.183344	1.050541

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	H45	0.980321
O1	H43	0.981912
H2	O10	0.985606
H3	O12	0.984268
O4	H8	0.962737
O4	H5	0.983575
O6	H7	0.987968
O6	H9	0.962466
O10	H11	0.962281
O12	H13	0.963009
O14	H15	0.962544
O14	H46	0.994551
H16	O23	0.972923
O17	H19	1.026389
O17	H25	1.029055
O17	H18	1.053038
O20	H22	0.987325
O20	H21	0.963538
O23	H24	0.976579
O26	H27	0.977396
O26	H28	0.971908
O29	H31	0.980168
O29	H30	0.962359
O32	H34	0.985379
O32	H33	0.986503
O35	H36	0.962834
O35	H37	0.995090
O38	H39	0.980839
O38	H40	0.989046
O41	H44	0.987155
O41	H42	0.962784

Solvation input


CPCM Dielectric	-0.16205754Eh
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	-1144.80244072	Eh
Nuclear Repulsion	1456.99940282	Eh
Electronic Energy	-2601.80184354	Eh
One Electron Energy	-4465.09720635	Eh
Two Electron Energy	1863.29536281	Eh
Potential Energy	-2282.23939657	Eh
Kinetic Energy	1137.43695585	Eh
Virial Ratio	2.00647551

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.11388	-0.30464	-0.19075
y	-0.21966	0.10979	-0.10988
z	4.35997	-0.75439	3.60559
μ [Debye]			9.18174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80244072	Eh
Dispersion correction	-0.02049524	Eh
Final Single Point Energy	-1144.67525488	Eh
CPCM Dielectric	-0.16205754	Eh
Nuclear Repulsion	1456.99940282	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF324_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497041
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 )

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