/15H2O/15-agua/water CONF272

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF272_orca
O	2.339322	0.858493	-2.232364
H	-1.747981	0.310670	2.518723
H	-1.124766	2.272605	-1.594344
O	1.554597	-2.176560	3.562187
H	2.239828	-2.674536	3.105361
O	-0.485114	-2.822464	-0.300489
H	-1.290223	-2.331097	-0.564360
H	1.594346	-1.279423	3.163846
H	-0.582324	-2.963092	0.660446
O	-1.178554	1.113348	2.404730
H	-1.539777	1.789008	2.986501
O	-1.074919	2.818847	-2.409681
H	-0.323318	3.400997	-2.259674
O	-1.130004	1.061182	-0.346120
H	-0.309433	0.526606	-0.411257
H	-1.221576	1.238721	0.611902
O	-1.672208	-1.307467	-3.736225
H	-1.084524	-2.062617	-3.639413
H	-1.071699	-0.536727	-3.800762
O	1.085610	-0.619776	-0.287420
H	1.256660	-0.404542	0.654988
H	0.578626	-1.465924	-0.298202
O	-2.609639	-1.221511	-1.137725
H	-2.352172	-1.243968	-2.082214
H	-2.205520	-0.399356	-0.808225
O	1.897957	2.997354	-0.610831
H	2.080162	2.258834	-1.238553
H	0.977264	2.869679	-0.360686
O	-0.725959	-3.034632	2.462572
H	-0.954644	-3.888069	2.843407
H	0.118488	-2.754403	2.898881
O	1.429522	0.206877	2.304411
H	2.055639	0.956761	2.160208
H	0.543547	0.601039	2.432822
O	-2.649323	-1.112897	2.511691
H	-1.975725	-1.827324	2.540677
H	-2.986567	-1.141345	1.610487
O	0.036883	0.859936	-3.876989
H	0.163181	1.158599	-4.783238
H	-0.402989	1.611477	-3.409114
O	3.108781	2.228665	1.709258
H	3.918805	1.785539	1.438711
H	2.005241	0.231424	-1.561747
H	2.702327	2.530238	0.865400
H	1.614640	0.893589	-2.883374

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	H45	0.974787
O1	H43	0.977012
H2	O10	0.990724
H3	O12	0.982670
O4	H8	0.982400
O4	H5	0.962399
O6	H9	0.976024
O6	H7	0.979423
O10	H11	0.962006
O12	H13	0.962447
O14	H16	0.978627
O14	H15	0.981505
O17	H18	0.961767
O17	H19	0.979192
O20	H21	0.981691
O20	H22	0.986466
O23	H24	0.979210
O23	H25	0.973561
O26	H28	0.962574
O26	H27	0.986228
O29	H30	0.962126
O29	H31	0.990951
O32	H34	0.978164
O32	H33	0.987493
O35	H37	0.962659
O35	H36	0.982334
O38	H39	0.962517
O38	H40	0.988538
O41	H42	0.962131
O41	H44	0.983996

Solvation input


CPCM Dielectric	-0.11004813Eh
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	-1144.33784309	Eh
Nuclear Repulsion	1439.10266837	Eh
Electronic Energy	-2583.44051146	Eh
One Electron Energy	-4446.92011560	Eh
Two Electron Energy	1863.47960414	Eh
Potential Energy	-2281.45078670	Eh
Kinetic Energy	1137.11294361	Eh
Virial Ratio	2.00635372

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68388	-0.03736	0.64652
y	-0.19596	0.12733	-0.06863
z	0.63524	0.46504	1.10028
μ [Debye]			3.24844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33784309	Eh
Dispersion correction	-0.020369	Eh
Final Single Point Energy	-1144.2170461	Eh
CPCM Dielectric	-0.11004813	Eh
Nuclear Repulsion	1439.10266837	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF272_orca
O	2.337387	0.858673	-2.231987
H	-1.751826	0.314423	2.514386
H	-1.127014	2.271210	-1.594555
O	1.554521	-2.175832	3.563704
H	2.240244	-2.674190	3.107929
O	-0.485582	-2.822591	-0.300007
H	-1.290919	-2.331086	-0.564663
H	1.594566	-1.279166	3.164026
H	-0.583167	-2.963479	0.661171
O	-1.177187	1.113806	2.404338
H	-1.537700	1.790689	2.985338
O	-1.076617	2.818045	-2.409382
H	-0.325068	3.400315	-2.258609
O	-1.129696	1.059581	-0.346298
H	-0.308892	0.524585	-0.412879
H	-1.219289	1.238511	0.611906
O	-1.671416	-1.306984	-3.737778
H	-1.081760	-2.061004	-3.642002
H	-1.071904	-0.535123	-3.802322
O	1.086066	-0.620286	-0.287932
H	1.259124	-0.405092	0.654094
H	0.578647	-1.466627	-0.297291
O	-2.609985	-1.222505	-1.138166
H	-2.351799	-1.243834	-2.083482
H	-2.205501	-0.400532	-0.807107
O	1.897188	2.997158	-0.608250
H	2.080577	2.259595	-1.236907
H	0.976798	2.866284	-0.358359
O	-0.726108	-3.033298	2.463137
H	-0.954976	-3.887036	2.843855
H	0.118498	-2.753840	2.899511
O	1.429443	0.206538	2.304168
H	2.056317	0.955960	2.160085
H	0.543376	0.601342	2.431402
O	-2.648643	-1.112081	2.511604
H	-1.974714	-1.826223	2.541898
H	-2.985122	-1.143008	1.610106
O	0.037368	0.860681	-3.876797
H	0.161987	1.160069	-4.783179
H	-0.403323	1.611477	-3.408501
O	3.110180	2.227344	1.709270
H	3.919745	1.783572	1.437766
H	2.002942	0.230918	-1.561986
H	2.703004	2.531383	0.866211
H	1.612690	0.894440	-2.883229

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	H45	0.974978
O1	H43	0.977155
H2	O10	0.990623
H3	O12	0.982604
O4	H8	0.982525
O4	H5	0.962449
O6	H9	0.976338
O6	H7	0.979892
O10	H11	0.962134
O12	H13	0.962599
O14	H16	0.978876
O14	H15	0.982025
O17	H18	0.961984
O17	H19	0.979464
O20	H21	0.981667
O20	H22	0.986841
O23	H24	0.980172
O23	H25	0.974088
O26	H28	0.962648
O26	H27	0.986327
O29	H30	0.962390
O29	H31	0.990898
O32	H34	0.978352
O32	H33	0.987605
O35	H37	0.962743
O35	H36	0.982393
O38	H39	0.962648
O38	H40	0.988536
O41	H42	0.962312
O41	H44	0.984368

Solvation input


CPCM Dielectric	-0.11008325Eh
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	-1144.33793192	Eh
Nuclear Repulsion	1439.15868693	Eh
Electronic Energy	-2583.49661884	Eh
One Electron Energy	-4447.03628862	Eh
Two Electron Energy	1863.53966978	Eh
Potential Energy	-2281.43998391	Eh
Kinetic Energy	1137.10205199	Eh
Virial Ratio	2.00636344

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68395	-0.03895	0.64500
y	-0.19308	0.12804	-0.06504
z	0.62874	0.46449	1.09323
μ [Debye]			3.23060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33793192	Eh
Dispersion correction	-0.02037189	Eh
Final Single Point Energy	-1144.21708163	Eh
CPCM Dielectric	-0.11008325	Eh
Nuclear Repulsion	1439.15868693	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF272_orca
O	2.332870	0.859304	-2.231429
H	-1.745034	0.315167	2.514544
H	-1.130818	2.267554	-1.594750
O	1.554273	-2.173669	3.567258
H	2.240840	-2.672216	3.112821
O	-0.486191	-2.823021	-0.298926
H	-1.291996	-2.331446	-0.564620
H	1.594424	-1.277491	3.165879
H	-0.583484	-2.963706	0.662749
O	-1.175133	1.117076	2.399703
H	-1.535869	1.793363	2.981520
O	-1.080857	2.816376	-2.408116
H	-0.329400	3.398756	-2.256180
O	-1.128311	1.054347	-0.348240
H	-0.305794	0.520496	-0.414196
H	-1.218112	1.236010	0.609764
O	-1.669552	-1.304377	-3.740925
H	-1.077386	-2.057213	-3.648221
H	-1.070601	-0.531579	-3.805360
O	1.087390	-0.622399	-0.289507
H	1.260000	-0.407448	0.652617
H	0.578896	-1.468780	-0.298603
O	-2.609058	-1.225570	-1.139920
H	-2.350255	-1.245898	-2.086398
H	-2.205350	-0.402764	-0.807964
O	1.895084	2.995823	-0.602151
H	2.078222	2.260010	-1.233063
H	0.975150	2.860891	-0.352103
O	-0.726764	-3.029817	2.464310
H	-0.955849	-3.883744	2.845304
H	0.117434	-2.750875	2.901680
O	1.429381	0.206464	2.303267
H	2.057565	0.955016	2.159372
H	0.543090	0.602370	2.428469
O	-2.647523	-1.108292	2.511446
H	-1.975034	-1.824137	2.542089
H	-2.984299	-1.141825	1.610006
O	0.037838	0.863213	-3.876533
H	0.160384	1.164263	-4.782844
H	-0.404943	1.612489	-3.407650
O	3.113446	2.224863	1.708918
H	3.922467	1.779301	1.438042
H	1.998422	0.231453	-1.561085
H	2.705355	2.529246	0.865794
H	1.607545	0.895233	-2.882498

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	H45	0.975335
O1	H43	0.977453
H2	O10	0.990471
H3	O12	0.982479
O4	H8	0.982778
O4	H5	0.962516
O6	H9	0.976769
O6	H7	0.980592
O10	H11	0.962292
O12	H13	0.962777
O14	H16	0.979202
O14	H15	0.982793
O17	H18	0.962298
O17	H19	0.979852
O20	H21	0.981629
O20	H22	0.987426
O23	H24	0.981434
O23	H25	0.974774
O26	H28	0.962813
O26	H27	0.986413
O29	H30	0.962719
O29	H31	0.990844
O32	H34	0.978738
O32	H33	0.987750
O35	H37	0.962879
O35	H36	0.982657
O38	H39	0.962833
O38	H40	0.988595
O41	H42	0.962504
O41	H44	0.984909

Solvation input


CPCM Dielectric	-0.11016202Eh
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	-1144.33806643	Eh
Nuclear Repulsion	1439.43045149	Eh
Electronic Energy	-2583.76851792	Eh
One Electron Energy	-4447.58408865	Eh
Two Electron Energy	1863.81557073	Eh
Potential Energy	-2281.42737331	Eh
Kinetic Energy	1137.08930688	Eh
Virial Ratio	2.00637484

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68402	-0.04299	0.64103
y	-0.19822	0.13049	-0.06774
z	0.62994	0.46414	1.09407
μ [Debye]			3.22769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33806643	Eh
Dispersion correction	-0.0203832	Eh
Final Single Point Energy	-1144.21708739	Eh
CPCM Dielectric	-0.11016202	Eh
Nuclear Repulsion	1439.43045149	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF272_orca
O	2.332870	0.859304	-2.231429
H	-1.745034	0.315167	2.514544
H	-1.130818	2.267554	-1.594750
O	1.554273	-2.173669	3.567258
H	2.240840	-2.672216	3.112821
O	-0.486191	-2.823021	-0.298926
H	-1.291996	-2.331446	-0.564620
H	1.594424	-1.277491	3.165879
H	-0.583484	-2.963706	0.662749
O	-1.175133	1.117076	2.399703
H	-1.535869	1.793363	2.981520
O	-1.080857	2.816376	-2.408116
H	-0.329400	3.398756	-2.256180
O	-1.128311	1.054347	-0.348240
H	-0.305794	0.520496	-0.414196
H	-1.218112	1.236010	0.609764
O	-1.669552	-1.304377	-3.740925
H	-1.077386	-2.057213	-3.648221
H	-1.070601	-0.531579	-3.805360
O	1.087390	-0.622399	-0.289507
H	1.260000	-0.407448	0.652617
H	0.578896	-1.468780	-0.298603
O	-2.609058	-1.225570	-1.139920
H	-2.350255	-1.245898	-2.086398
H	-2.205350	-0.402764	-0.807964
O	1.895084	2.995823	-0.602151
H	2.078222	2.260010	-1.233063
H	0.975150	2.860891	-0.352103
O	-0.726764	-3.029817	2.464310
H	-0.955849	-3.883744	2.845304
H	0.117434	-2.750875	2.901680
O	1.429381	0.206464	2.303267
H	2.057565	0.955016	2.159372
H	0.543090	0.602370	2.428469
O	-2.647523	-1.108292	2.511446
H	-1.975034	-1.824137	2.542089
H	-2.984299	-1.141825	1.610006
O	0.037838	0.863213	-3.876533
H	0.160384	1.164263	-4.782844
H	-0.404943	1.612489	-3.407650
O	3.113446	2.224863	1.708918
H	3.922467	1.779301	1.438042
H	1.998422	0.231453	-1.561085
H	2.705355	2.529246	0.865794
H	1.607545	0.895233	-2.882498

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	H45	0.975335
O1	H43	0.977453
H2	O10	0.990471
H3	O12	0.982479
O4	H8	0.982778
O4	H5	0.962516
O6	H9	0.976769
O6	H7	0.980592
O10	H11	0.962292
O12	H13	0.962777
O14	H16	0.979202
O14	H15	0.982793
O17	H18	0.962298
O17	H19	0.979852
O20	H21	0.981629
O20	H22	0.987426
O23	H24	0.981434
O23	H25	0.974774
O26	H28	0.962813
O26	H27	0.986413
O29	H30	0.962719
O29	H31	0.990844
O32	H34	0.978738
O32	H33	0.987750
O35	H37	0.962879
O35	H36	0.982657
O38	H39	0.962833
O38	H40	0.988595
O41	H42	0.962504
O41	H44	0.984909

Solvation input


CPCM Dielectric	-0.11016234Eh
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	-1144.33810435	Eh
Nuclear Repulsion	1439.43045149	Eh
Electronic Energy	-2583.76855584	Eh
One Electron Energy	-4447.58621941	Eh
Two Electron Energy	1863.81766357	Eh
Potential Energy	-2281.43008487	Eh
Kinetic Energy	1137.09198052	Eh
Virial Ratio	2.00637250

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68402	-0.04304	0.64098
y	-0.19822	0.13057	-0.06765
z	0.62994	0.46423	1.09417
μ [Debye]			3.22782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33810435	Eh
Dispersion correction	-0.0203832	Eh
Final Single Point Energy	-1144.2171253	Eh
CPCM Dielectric	-0.11016234	Eh
Nuclear Repulsion	1439.43045149	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF272_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496779
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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