/15H2O/15-agua/water CONF520

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF520_orca
O	1.829966	0.103824	3.161010
H	-1.756459	1.398685	2.620067
H	1.320527	-0.088570	-4.400504
O	2.520936	-2.429738	2.364862
H	2.301659	-1.527771	2.683758
O	-0.068101	2.082643	-2.261180
H	0.410468	2.086211	-1.425367
H	3.470345	-2.404917	2.211372
H	0.371050	1.375585	-2.778560
O	-2.113201	2.248485	2.252503
H	-2.544486	2.693372	2.989337
O	1.052305	-0.111571	-3.476673
H	0.287431	-0.742367	-3.422750
O	-3.812349	1.674910	0.179273
H	-3.234443	1.877348	0.945206
H	-4.430494	1.015280	0.508310
O	-0.578783	-0.691316	0.467314
H	-1.132393	-0.395885	-0.292110
H	0.043873	-1.379555	0.153952
O	-2.107281	0.371584	-1.485593
H	-2.767234	0.838012	-0.922012
H	-1.461890	1.054671	-1.765433
O	1.390618	1.220584	0.720943
H	0.963539	2.096538	0.862805
H	0.642244	0.599031	0.583167
O	1.488302	-2.411287	-0.159153
H	1.852618	-2.479535	0.753177
H	2.018830	-1.713591	-0.606066
O	-1.119801	-0.091919	3.066827
H	-0.210943	0.076431	3.357122
H	-0.999340	-0.431737	2.155148
O	2.793725	-0.319945	-1.346121
H	2.435728	0.350094	-0.743478
H	2.236504	-0.249080	-2.146264
O	-1.085176	-1.680051	-3.210137
H	-1.587722	-1.101242	-2.615634
H	-0.815536	-2.445453	-2.656093
O	-0.288508	-3.808839	-1.676799
H	-1.035094	-3.960727	-1.088761
H	0.383120	-3.378364	-1.108651
O	0.036697	3.545651	1.158897
H	-0.748631	3.135148	1.579478
H	1.761230	0.577912	2.301010
H	-0.266671	3.795827	0.281087
H	2.485493	0.587801	3.672866

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	0.962261
O1	H43	0.984421
H2	O10	0.992234
H3	O12	0.962256
O4	H5	0.981489
O4	H8	0.962057
O6	H7	0.963133
O6	H9	0.980034
O10	H11	0.962733
O12	H13	0.992897
O14	H15	0.980617
O14	H16	0.962019
O17	H18	0.985134
O17	H19	0.979576
O20	H21	0.985250
O20	H22	0.980534
O23	H24	0.984793
O23	H25	0.982534
O26	H27	0.984749
O26	H28	0.983855
O29	H31	0.980380
O29	H30	0.968832
O32	H34	0.977623
O32	H33	0.969687
O35	H37	0.982604
O35	H36	0.970055
O38	H39	0.962418
O38	H40	0.979380
O41	H42	0.980888
O41	H44	0.961858

Solvation input


CPCM Dielectric	-0.10747060Eh
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	-1144.34034569	Eh
Nuclear Repulsion	1453.23120761	Eh
Electronic Energy	-2597.57155330	Eh
One Electron Energy	-4475.21512529	Eh
Two Electron Energy	1877.64357199	Eh
Potential Energy	-2281.42855257	Eh
Kinetic Energy	1137.08820687	Eh
Virial Ratio	2.00637782

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09541	-0.10210	-0.00670
y	1.54247	0.24564	1.78811
z	1.80975	0.35387	2.16361
μ [Debye]			7.13453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34034569	Eh
Dispersion correction	-0.02076064	Eh
Final Single Point Energy	-1144.21678167	Eh
CPCM Dielectric	-0.1074706	Eh
Nuclear Repulsion	1453.23120761	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF520_orca
O	1.828422	0.103707	3.161889
H	-1.757516	1.399289	2.618815
H	1.320619	-0.086726	-4.399635
O	2.518059	-2.429173	2.365449
H	2.303123	-1.525603	2.682068
O	-0.071001	2.081580	-2.262990
H	0.405557	2.091350	-1.426177
H	3.467780	-2.409237	2.212649
H	0.374158	1.375730	-2.776541
O	-2.113481	2.249155	2.250993
H	-2.542006	2.696225	2.988192
O	1.051550	-0.110969	-3.476135
H	0.287044	-0.742213	-3.423608
O	-3.815083	1.670184	0.179786
H	-3.234979	1.882865	0.941815
H	-4.424514	1.006002	0.515847
O	-0.577221	-0.690624	0.467258
H	-1.133568	-0.397192	-0.291238
H	0.045772	-1.378426	0.153402
O	-2.106895	0.370072	-1.485680
H	-2.767522	0.835648	-0.921821
H	-1.465056	1.054619	-1.769207
O	1.391768	1.219873	0.722381
H	0.965278	2.096318	0.863386
H	0.643018	0.598845	0.582383
O	1.488657	-2.411682	-0.160174
H	1.852026	-2.479636	0.752562
H	2.018698	-1.713254	-0.606670
O	-1.120314	-0.089963	3.065865
H	-0.211628	0.077145	3.357709
H	-0.998687	-0.431864	2.155207
O	2.793534	-0.318871	-1.345674
H	2.436010	0.348690	-0.739815
H	2.235269	-0.245409	-2.144917
O	-1.083217	-1.681644	-3.211027
H	-1.589817	-1.100750	-2.621358
H	-0.815248	-2.444366	-2.652636
O	-0.289536	-3.809686	-1.675959
H	-1.035899	-3.957543	-1.087331
H	0.383522	-3.378919	-1.109734
O	0.038618	3.544354	1.159615
H	-0.748682	3.134886	1.578067
H	1.764733	0.574771	2.299824
H	-0.261990	3.797141	0.280714
H	2.483329	0.587436	3.674579

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	0.962158
O1	H43	0.984436
H2	O10	0.992107
H3	O12	0.962205
O4	H5	0.981266
O4	H8	0.962141
O6	H7	0.963047
O6	H9	0.979860
O10	H11	0.962792
O12	H13	0.992823
O14	H15	0.981041
O14	H16	0.962019
O17	H18	0.985363
O17	H19	0.979641
O20	H21	0.985457
O20	H22	0.980280
O23	H24	0.984851
O23	H25	0.982803
O26	H27	0.984755
O26	H28	0.983923
O29	H31	0.980300
O29	H30	0.968921
O32	H34	0.977674
O32	H33	0.969807
O35	H37	0.982524
O35	H36	0.970459
O38	H39	0.961978
O38	H40	0.979376
O41	H42	0.981126
O41	H44	0.962670

Solvation input


CPCM Dielectric	-0.10740261Eh
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	-1144.34036676	Eh
Nuclear Repulsion	1453.28753361	Eh
Electronic Energy	-2597.62790037	Eh
One Electron Energy	-4475.33640056	Eh
Two Electron Energy	1877.70850019	Eh
Potential Energy	-2281.42640681	Eh
Kinetic Energy	1137.08604005	Eh
Virial Ratio	2.00637975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10912	-0.10382	0.00530
y	1.55917	0.24602	1.80519
z	1.81066	0.35311	2.16377
μ [Debye]			7.16257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34036676	Eh
Dispersion correction	-0.02076029	Eh
Final Single Point Energy	-1144.21678361	Eh
CPCM Dielectric	-0.10740261	Eh
Nuclear Repulsion	1453.28753361	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF520_orca
O	1.828422	0.103707	3.161889
H	-1.757516	1.399289	2.618815
H	1.320619	-0.086726	-4.399635
O	2.518059	-2.429173	2.365449
H	2.303123	-1.525603	2.682068
O	-0.071001	2.081580	-2.262990
H	0.405557	2.091350	-1.426177
H	3.467780	-2.409237	2.212649
H	0.374158	1.375730	-2.776541
O	-2.113481	2.249155	2.250993
H	-2.542006	2.696225	2.988192
O	1.051550	-0.110969	-3.476135
H	0.287044	-0.742213	-3.423608
O	-3.815083	1.670184	0.179786
H	-3.234979	1.882865	0.941815
H	-4.424514	1.006002	0.515847
O	-0.577221	-0.690624	0.467258
H	-1.133568	-0.397192	-0.291238
H	0.045772	-1.378426	0.153402
O	-2.106895	0.370072	-1.485680
H	-2.767522	0.835648	-0.921821
H	-1.465056	1.054619	-1.769207
O	1.391768	1.219873	0.722381
H	0.965278	2.096318	0.863386
H	0.643018	0.598845	0.582383
O	1.488657	-2.411682	-0.160174
H	1.852026	-2.479636	0.752562
H	2.018698	-1.713254	-0.606670
O	-1.120314	-0.089963	3.065865
H	-0.211628	0.077145	3.357709
H	-0.998687	-0.431864	2.155207
O	2.793534	-0.318871	-1.345674
H	2.436010	0.348690	-0.739815
H	2.235269	-0.245409	-2.144917
O	-1.083217	-1.681644	-3.211027
H	-1.589817	-1.100750	-2.621358
H	-0.815248	-2.444366	-2.652636
O	-0.289536	-3.809686	-1.675959
H	-1.035899	-3.957543	-1.087331
H	0.383522	-3.378919	-1.109734
O	0.038618	3.544354	1.159615
H	-0.748682	3.134886	1.578067
H	1.764733	0.574771	2.299824
H	-0.261990	3.797141	0.280714
H	2.483329	0.587436	3.674579

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	0.962158
O1	H43	0.984436
H2	O10	0.992107
H3	O12	0.962205
O4	H5	0.981266
O4	H8	0.962141
O6	H7	0.963047
O6	H9	0.979860
O10	H11	0.962792
O12	H13	0.992823
O14	H15	0.981041
O14	H16	0.962019
O17	H18	0.985363
O17	H19	0.979641
O20	H21	0.985457
O20	H22	0.980280
O23	H24	0.984851
O23	H25	0.982803
O26	H27	0.984755
O26	H28	0.983923
O29	H31	0.980300
O29	H30	0.968921
O32	H34	0.977674
O32	H33	0.969807
O35	H37	0.982524
O35	H36	0.970459
O38	H39	0.961978
O38	H40	0.979376
O41	H42	0.981126
O41	H44	0.962670

Solvation input


CPCM Dielectric	-0.10740292Eh
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	-1144.34037717	Eh
Nuclear Repulsion	1453.28753361	Eh
Electronic Energy	-2597.62791078	Eh
One Electron Energy	-4475.33703726	Eh
Two Electron Energy	1877.70912648	Eh
Potential Energy	-2281.42712513	Eh
Kinetic Energy	1137.08674797	Eh
Virial Ratio	2.00637913

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10912	-0.10377	0.00535
y	1.55917	0.24612	1.80529
z	1.81066	0.35323	2.16389
μ [Debye]			7.16297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34037717	Eh
Dispersion correction	-0.02076029	Eh
Final Single Point Energy	-1144.21679402	Eh
CPCM Dielectric	-0.10740292	Eh
Nuclear Repulsion	1453.28753361	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF520_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496811
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 )

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