/20H2O/water CONF44

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF44_orca
O	-0.737709	-2.487789	-1.509719
H	0.094458	-2.513356	-2.031893
H	-1.383441	-2.038110	-2.094284
H	-0.580524	-0.275414	-3.843599
H	2.406838	0.619536	2.028940
H	-0.570793	-3.476491	0.071343
O	-2.232428	-0.962504	-3.236560
H	-2.898452	-0.399056	-2.770941
O	1.013520	1.307911	-1.813226
H	0.785511	0.918007	-2.690553
H	-2.726331	-1.443626	-3.908013
H	0.535902	0.735052	-1.160811
O	3.051595	1.293690	1.760066
H	3.225658	1.101975	0.817332
O	0.342643	-0.059403	-4.066084
H	0.838601	-0.853682	-3.795329
O	-0.325960	-3.922641	0.900578
H	-0.753687	-3.393076	1.599235
O	-1.306547	-2.188969	2.939533
H	-0.511979	-1.617704	2.856750
H	-1.233565	-2.601776	3.806288
O	-0.240092	-0.232449	-0.042140
H	-0.405095	-1.085590	-0.506845
H	-1.130496	0.174470	0.101297
O	-4.020936	0.538475	-1.915131
H	-3.949065	1.410895	-2.314750
H	-3.597250	0.635351	-1.032572
O	2.222413	-2.941932	1.258950
H	1.329503	-3.326253	1.106881
H	2.050458	-2.133547	1.753380
O	-2.240327	3.547723	0.477390
H	-1.977937	3.683526	1.394171
H	-1.403707	3.624658	-0.027879
O	-0.463730	1.955097	3.361578
H	0.097075	2.523773	2.774744
H	-0.205871	2.181094	4.261010
O	1.211509	3.358957	1.814902
H	0.866491	3.455895	0.908482
H	1.909888	2.671636	1.751580
O	-2.823344	0.224285	3.028683
H	-2.402588	-0.654289	3.032560
H	-2.098149	0.837027	3.225388
O	-2.644856	0.881313	0.383689
H	-2.510799	1.859431	0.426027
H	-2.833950	0.605891	1.310095
O	3.441805	0.665963	-0.905250
H	2.584289	0.933939	-1.319739
H	4.129739	1.136961	-1.386203
O	0.172331	3.629080	-0.780984
H	0.462670	2.824775	-1.272197
H	0.490052	4.385520	-1.283685
O	3.381791	-2.106313	-1.089982
H	3.460439	-1.135749	-1.004865
H	2.957375	-2.404971	-0.255285
O	1.553631	-2.355950	-2.968917
H	1.748552	-3.159106	-3.462875
H	2.269583	-2.277981	-2.279325
O	0.745990	-0.412338	2.466134
H	0.443598	-0.361247	1.528747
H	0.352017	0.381419	2.883758

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	H3	0.980254
O1	H2	0.982762
H4	O15	0.973857
H5	O13	0.970818
H6	O17	0.972946
O7	H8	0.988869
O7	H11	0.962428
O9	H10	0.986770
O9	H12	0.990925
O13	H14	0.977650
O15	H16	0.974762
O17	H18	0.975454
O19	H21	0.962809
O19	H20	0.982107
O22	H24	0.989432
O22	H23	0.985407
O25	H27	0.983771
O25	H26	0.962277
O28	H29	0.983929
O28	H30	0.963076
O31	H32	0.963213
O31	H33	0.980382
O34	H35	0.991095
O34	H36	0.962571
O37	H39	0.981913
O37	H38	0.974696
O40	H42	0.969564
O40	H41	0.974137
O43	H44	0.988169
O43	H45	0.984806
O46	H48	0.962501
O46	H47	0.989417
O49	H50	0.986151
O49	H51	0.962214
O52	H54	0.982876
O52	H53	0.977458
O55	H56	0.962833
O55	H57	0.997098
O58	H59	0.986279
O58	H60	0.979630

Solvation input


CPCM Dielectric	-0.12603740Eh
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	-1525.80704625	Eh
Nuclear Repulsion	2395.96793715	Eh
Electronic Energy	-3921.77498339	Eh
One Electron Energy	-6883.35148072	Eh
Two Electron Energy	2961.57649733	Eh
Potential Energy	-3041.87986353	Eh
Kinetic Energy	1516.07281729	Eh
Virial Ratio	2.00642069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28099	-0.42431	-0.70530
y	1.73580	0.32687	2.06266
z	-0.77464	-0.37547	-1.15011
μ [Debye]			6.26479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80704625	Eh
Dispersion correction	-0.02981634	Eh
Final Single Point Energy	-1525.63497219	Eh
CPCM Dielectric	-0.1260374	Eh
Nuclear Repulsion	2395.96793715	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF44_orca
O	-0.735429	-2.487044	-1.509041
H	0.095519	-2.515180	-2.033573
H	-1.382267	-2.042266	-2.096694
H	-0.581904	-0.278199	-3.845492
H	2.403483	0.620912	2.029308
H	-0.570120	-3.472160	0.073351
O	-2.232534	-0.964643	-3.237012
H	-2.897967	-0.401077	-2.769851
O	1.014372	1.308700	-1.809221
H	0.784146	0.918479	-2.685730
H	-2.726666	-1.445916	-3.907833
H	0.536725	0.736160	-1.156174
O	3.050107	1.292331	1.760717
H	3.227232	1.097796	0.819054
O	0.341793	-0.055794	-4.060113
H	0.836917	-0.853310	-3.796985
O	-0.326444	-3.920382	0.901145
H	-0.749444	-3.390151	1.600591
O	-1.307462	-2.186731	2.938089
H	-0.511736	-1.616336	2.856794
H	-1.233790	-2.598593	3.805258
O	-0.239405	-0.233416	-0.040654
H	-0.404225	-1.085690	-0.506289
H	-1.129938	0.173449	0.100626
O	-4.021835	0.532208	-1.914628
H	-3.961033	1.406246	-2.313145
H	-3.599720	0.635088	-1.032665
O	2.222447	-2.944785	1.254654
H	1.326673	-3.320010	1.102901
H	2.057998	-2.135793	1.750485
O	-2.238163	3.545397	0.476185
H	-1.978403	3.676649	1.393969
H	-1.400455	3.628474	-0.026070
O	-0.466258	1.954485	3.360818
H	0.091526	2.523561	2.770836
H	-0.204176	2.181702	4.258283
O	1.214567	3.355694	1.818233
H	0.876134	3.464282	0.909886
H	1.910562	2.667430	1.752199
O	-2.824061	0.225690	3.024934
H	-2.400960	-0.651762	3.033572
H	-2.099871	0.838302	3.227112
O	-2.644153	0.879687	0.382135
H	-2.508650	1.857507	0.421085
H	-2.833091	0.606784	1.309076
O	3.441852	0.662337	-0.903473
H	2.585072	0.932833	-1.317569
H	4.129969	1.134367	-1.383076
O	0.175254	3.629683	-0.778941
H	0.463711	2.823610	-1.269051
H	0.491871	4.384783	-1.284086
O	3.380337	-2.107136	-1.091111
H	3.460176	-1.136677	-1.008800
H	2.953465	-2.402755	-0.257351
O	1.553966	-2.354763	-2.971055
H	1.749446	-3.155531	-3.467664
H	2.268913	-2.277821	-2.280360
O	0.742802	-0.408230	2.467345
H	0.441287	-0.355700	1.529499
H	0.348123	0.385192	2.885427

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	H2	0.983056
O1	H3	0.980593
H4	O15	0.974034
H5	O13	0.970086
H6	O17	0.972381
O7	H8	0.989266
O7	H11	0.962180
O9	H10	0.986684
O9	H12	0.991171
O13	H14	0.977725
O15	H16	0.974893
O17	H18	0.974320
O19	H21	0.962829
O19	H20	0.982415
O22	H24	0.989216
O22	H23	0.985065
O25	H27	0.983170
O25	H26	0.962525
O28	H29	0.982972
O28	H30	0.962995
O31	H33	0.980264
O31	H32	0.962824
O34	H35	0.991488
O34	H36	0.962163
O37	H39	0.981059
O37	H38	0.975409
O40	H42	0.969856
O40	H41	0.974172
O43	H45	0.984578
O43	H44	0.987932
O46	H48	0.962464
O46	H47	0.989301
O49	H50	0.986493
O49	H51	0.962078
O52	H54	0.982225
O52	H53	0.977210
O55	H56	0.962321
O55	H57	0.997060
O58	H59	0.986522
O58	H60	0.979838

Solvation input


CPCM Dielectric	-0.12592908Eh
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	-1525.80715623	Eh
Nuclear Repulsion	2396.63260859	Eh
Electronic Energy	-3922.43976482	Eh
One Electron Energy	-6884.71030064	Eh
Two Electron Energy	2962.27053581	Eh
Potential Energy	-3041.89300803	Eh
Kinetic Energy	1516.08585179	Eh
Virial Ratio	2.00641211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28215	-0.42537	-0.70752
y	1.75803	0.32409	2.08212
z	-0.78838	-0.37590	-1.16428
μ [Debye]			6.32461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80715623	Eh
Dispersion correction	-0.02983058	Eh
Final Single Point Energy	-1525.63498012	Eh
CPCM Dielectric	-0.12592908	Eh
Nuclear Repulsion	2396.63260859	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF44_orca
O	-0.735429	-2.487044	-1.509041
H	0.095519	-2.515180	-2.033573
H	-1.382267	-2.042266	-2.096694
H	-0.581904	-0.278199	-3.845492
H	2.403483	0.620912	2.029308
H	-0.570120	-3.472160	0.073351
O	-2.232534	-0.964643	-3.237012
H	-2.897967	-0.401077	-2.769851
O	1.014372	1.308700	-1.809221
H	0.784146	0.918479	-2.685730
H	-2.726666	-1.445916	-3.907833
H	0.536725	0.736160	-1.156174
O	3.050107	1.292331	1.760717
H	3.227232	1.097796	0.819054
O	0.341793	-0.055794	-4.060113
H	0.836917	-0.853310	-3.796985
O	-0.326444	-3.920382	0.901145
H	-0.749444	-3.390151	1.600591
O	-1.307462	-2.186731	2.938089
H	-0.511736	-1.616336	2.856794
H	-1.233790	-2.598593	3.805258
O	-0.239405	-0.233416	-0.040654
H	-0.404225	-1.085690	-0.506289
H	-1.129938	0.173449	0.100626
O	-4.021835	0.532208	-1.914628
H	-3.961033	1.406246	-2.313145
H	-3.599720	0.635088	-1.032665
O	2.222447	-2.944785	1.254654
H	1.326673	-3.320010	1.102901
H	2.057998	-2.135793	1.750485
O	-2.238163	3.545397	0.476185
H	-1.978403	3.676649	1.393969
H	-1.400455	3.628474	-0.026070
O	-0.466258	1.954485	3.360818
H	0.091526	2.523561	2.770836
H	-0.204176	2.181702	4.258283
O	1.214567	3.355694	1.818233
H	0.876134	3.464282	0.909886
H	1.910562	2.667430	1.752199
O	-2.824061	0.225690	3.024934
H	-2.400960	-0.651762	3.033572
H	-2.099871	0.838302	3.227112
O	-2.644153	0.879687	0.382135
H	-2.508650	1.857507	0.421085
H	-2.833091	0.606784	1.309076
O	3.441852	0.662337	-0.903473
H	2.585072	0.932833	-1.317569
H	4.129969	1.134367	-1.383076
O	0.175254	3.629683	-0.778941
H	0.463711	2.823610	-1.269051
H	0.491871	4.384783	-1.284086
O	3.380337	-2.107136	-1.091111
H	3.460176	-1.136677	-1.008800
H	2.953465	-2.402755	-0.257351
O	1.553966	-2.354763	-2.971055
H	1.749446	-3.155531	-3.467664
H	2.268913	-2.277821	-2.280360
O	0.742802	-0.408230	2.467345
H	0.441287	-0.355700	1.529499
H	0.348123	0.385192	2.885427

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	H2	0.983056
O1	H3	0.980593
H4	O15	0.974034
H5	O13	0.970086
H6	O17	0.972381
O7	H8	0.989266
O7	H11	0.962180
O9	H10	0.986684
O9	H12	0.991171
O13	H14	0.977725
O15	H16	0.974893
O17	H18	0.974320
O19	H21	0.962829
O19	H20	0.982415
O22	H24	0.989216
O22	H23	0.985065
O25	H27	0.983170
O25	H26	0.962525
O28	H29	0.982972
O28	H30	0.962995
O31	H33	0.980264
O31	H32	0.962824
O34	H35	0.991488
O34	H36	0.962163
O37	H39	0.981059
O37	H38	0.975409
O40	H42	0.969856
O40	H41	0.974172
O43	H45	0.984578
O43	H44	0.987932
O46	H48	0.962464
O46	H47	0.989301
O49	H50	0.986493
O49	H51	0.962078
O52	H54	0.982225
O52	H53	0.977210
O55	H56	0.962321
O55	H57	0.997060
O58	H59	0.986522
O58	H60	0.979838

Solvation input


CPCM Dielectric	-0.12593076Eh
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	-1525.80717676	Eh
Nuclear Repulsion	2396.63260859	Eh
Electronic Energy	-3922.43978535	Eh
One Electron Energy	-6884.71114587	Eh
Two Electron Energy	2962.27136051	Eh
Potential Energy	-3041.89441425	Eh
Kinetic Energy	1516.08723748	Eh
Virial Ratio	2.00641120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28215	-0.42540	-0.70755
y	1.75803	0.32398	2.08201
z	-0.78838	-0.37580	-1.16418
μ [Debye]			6.32428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80717676	Eh
Dispersion correction	-0.02983058	Eh
Final Single Point Energy	-1525.63500065	Eh
CPCM Dielectric	-0.12593076	Eh
Nuclear Repulsion	2396.63260859	Eh

Report data

This HTML file

Title:	/20H2O/water CONF44_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497113
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H40O20
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