/15H2O/15-agua/water CONF101

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF101_orca
O	-2.140633	3.752833	-1.445119
H	0.254531	3.037206	0.678364
H	2.227932	2.123768	1.167794
O	3.512258	-0.821298	-0.074176
H	4.455932	-0.911185	-0.238773
O	2.511097	1.132088	-1.654819
H	2.475768	1.847354	-0.995842
H	3.201212	-0.123946	-0.702417
H	1.594698	0.782265	-1.645449
O	-0.722392	3.035890	0.755333
H	-0.959430	2.108103	0.666454
O	2.014821	2.859384	0.538886
H	2.538001	3.612394	0.831116
O	-2.337624	1.050598	-2.044874
H	-2.330109	2.007929	-1.837170
H	-2.810781	0.622389	-1.306335
O	-2.151357	-2.794146	-0.182277
H	-1.551969	-2.736904	-0.951427
H	-1.545271	-2.924395	0.560556
O	-2.335370	0.429822	2.509256
H	-2.292723	1.389164	2.458852
H	-2.797720	0.164179	1.685424
O	-3.352918	-0.402568	0.119484
H	-4.295661	-0.597154	0.108388
H	-2.903447	-1.277540	0.004010
O	2.065499	-3.192957	-0.453205
H	2.583922	-2.370517	-0.353133
H	1.412456	-2.996790	-1.148745
O	0.031587	0.046967	-1.317366
H	-0.814873	0.479450	-1.597166
H	-0.019527	-0.053844	-0.341407
O	0.258978	-3.038867	1.544635
H	0.633638	-3.352732	2.373294
H	0.965633	-3.155388	0.863263
O	0.071765	-0.337430	1.430117
H	0.113198	-1.315986	1.524150
H	-0.754878	-0.055865	1.878979
O	-0.133245	-2.498035	-2.082347
H	-0.062106	-1.531884	-1.879738
H	-0.232097	-2.560301	-3.037435
O	2.482962	0.721218	2.089088
H	3.006428	0.193839	1.460252
H	-1.525135	4.060737	-2.116426
H	1.580358	0.349112	1.981538
H	-1.581300	3.596881	-0.653829

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	H43	0.961403
O1	H45	0.981486
H2	O10	0.979951
H3	O12	0.990996
O4	H8	0.988805
O4	H5	0.962129
O6	H7	0.973193
O6	H9	0.980944
O10	H11	0.961704
O12	H13	0.962362
O14	H16	0.976053
O14	H15	0.979633
O17	H18	0.976798
O17	H19	0.967526
O20	H21	0.961611
O20	H22	0.981342
O23	H25	0.990421
O23	H24	0.962679
O26	H27	0.977335
O26	H28	0.974024
O29	H31	0.982482
O29	H30	0.990870
O32	H34	0.988537
O32	H33	0.962059
O35	H36	0.983936
O35	H37	0.981883
O38	H40	0.962207
O38	H39	0.989727
O41	H42	0.973437
O41	H44	0.982204

Solvation input


CPCM Dielectric	-0.10127097Eh
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	-1144.34219987	Eh
Nuclear Repulsion	1466.31310063	Eh
Electronic Energy	-2610.65530050	Eh
One Electron Energy	-4501.77074580	Eh
Two Electron Energy	1891.11544530	Eh
Potential Energy	-2281.43940894	Eh
Kinetic Energy	1137.09720907	Eh
Virial Ratio	2.00637148

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.84553	-0.15564	0.68989
y	0.43561	-0.12820	0.30741
z	-0.02338	0.12098	0.09760
μ [Debye]			1.93573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34219987	Eh
Dispersion correction	-0.02097038	Eh
Final Single Point Energy	-1144.21891209	Eh
CPCM Dielectric	-0.10127097	Eh
Nuclear Repulsion	1466.31310063	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF101_orca
O	-2.139645	3.753052	-1.448728
H	0.255189	3.036821	0.671358
H	2.229621	2.123866	1.167692
O	3.512303	-0.820923	-0.074558
H	4.456301	-0.910138	-0.238760
O	2.511304	1.131922	-1.655180
H	2.475593	1.848043	-0.996949
H	3.200247	-0.125460	-0.704350
H	1.595023	0.781529	-1.645769
O	-0.721870	3.035953	0.756812
H	-0.962438	2.107593	0.674652
O	2.015465	2.859200	0.538955
H	2.538207	3.612791	0.830571
O	-2.337933	1.050938	-2.044548
H	-2.328674	2.007946	-1.835166
H	-2.811330	0.622194	-1.306619
O	-2.151076	-2.793428	-0.181702
H	-1.551671	-2.736526	-0.950945
H	-1.545017	-2.923773	0.561213
O	-2.335406	0.427302	2.508893
H	-2.296887	1.388074	2.466799
H	-2.798044	0.165106	1.683758
O	-3.353215	-0.402535	0.118802
H	-4.296120	-0.596703	0.107961
H	-2.904421	-1.277693	0.001503
O	2.065403	-3.192649	-0.452687
H	2.583999	-2.370341	-0.352410
H	1.412403	-2.996241	-1.148257
O	0.031155	0.047357	-1.318094
H	-0.815081	0.479692	-1.599101
H	-0.020453	-0.052848	-0.341996
O	0.258957	-3.038760	1.545245
H	0.634061	-3.352089	2.373917
H	0.964761	-3.156946	0.863217
O	0.071826	-0.337416	1.429134
H	0.115077	-1.315978	1.523888
H	-0.755036	-0.056038	1.878164
O	-0.133237	-2.497771	-2.082151
H	-0.059956	-1.531666	-1.879531
H	-0.231820	-2.560058	-3.037298
O	2.483225	0.721548	2.088663
H	3.006534	0.192658	1.460687
H	-1.518361	4.058915	-2.116313
H	1.580153	0.350234	1.980629
H	-1.587009	3.597082	-0.651647

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	H43	0.961881
O1	H45	0.982380
H2	O10	0.980789
H3	O12	0.990903
O4	H8	0.988780
O4	H5	0.962317
O6	H7	0.973331
O6	H9	0.981038
O10	H11	0.962536
O12	H13	0.962392
O14	H16	0.975943
O14	H15	0.979689
O17	H18	0.976862
O17	H19	0.967585
O20	H21	0.962465
O20	H22	0.981646
O23	H25	0.990493
O23	H24	0.962751
O26	H27	0.977337
O26	H28	0.974065
O29	H31	0.982584
O29	H30	0.990956
O32	H34	0.988579
O32	H33	0.962068
O35	H36	0.984090
O35	H37	0.982091
O38	H40	0.962239
O38	H39	0.989840
O41	H42	0.973617
O41	H44	0.982387

Solvation input


CPCM Dielectric	-0.10120333Eh
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	-1144.34224085	Eh
Nuclear Repulsion	1466.26212400	Eh
Electronic Energy	-2610.60436485	Eh
One Electron Energy	-4501.68706949	Eh
Two Electron Energy	1891.08270464	Eh
Potential Energy	-2281.42640356	Eh
Kinetic Energy	1137.08416271	Eh
Virial Ratio	2.00638306

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.84096	-0.15653	0.68444
y	0.43488	-0.12836	0.30652
z	-0.01399	0.12222	0.10823
μ [Debye]			1.92594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34224085	Eh
Dispersion correction	-0.02096785	Eh
Final Single Point Energy	-1144.21894271	Eh
CPCM Dielectric	-0.10120333	Eh
Nuclear Repulsion	1466.262124	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF101_orca
O	-2.136664	3.752363	-1.449743
H	0.255410	3.036725	0.678341
H	2.229300	2.123894	1.166429
O	3.512098	-0.821200	-0.075962
H	4.456494	-0.910334	-0.238488
O	2.510804	1.131185	-1.656658
H	2.476269	1.847435	-0.998381
H	3.201453	-0.123626	-0.704104
H	1.594210	0.781545	-1.646780
O	-0.722534	3.036854	0.759154
H	-0.965803	2.108252	0.683162
O	2.014814	2.858966	0.537420
H	2.537954	3.612726	0.827991
O	-2.337984	1.050857	-2.044618
H	-2.327808	2.008510	-1.837603
H	-2.811076	0.623927	-1.305507
O	-2.150675	-2.791881	-0.181652
H	-1.550970	-2.735113	-0.950738
H	-1.544953	-2.923211	0.561430
O	-2.335982	0.424488	2.509441
H	-2.301645	1.386019	2.472053
H	-2.799182	0.162135	1.684333
O	-3.353792	-0.401831	0.117859
H	-4.296575	-0.596805	0.106440
H	-2.904229	-1.276960	0.002089
O	2.065342	-3.192624	-0.452176
H	2.584110	-2.370387	-0.352239
H	1.412270	-2.996271	-1.147700
O	0.030558	0.047970	-1.318797
H	-0.815943	0.480460	-1.599153
H	-0.020094	-0.052527	-0.342588
O	0.258922	-3.039150	1.545540
H	0.633404	-3.351394	2.374921
H	0.966394	-3.155148	0.864875
O	0.071611	-0.337597	1.428548
H	0.114638	-1.316367	1.522555
H	-0.755431	-0.055493	1.877259
O	-0.131966	-2.497044	-2.081852
H	-0.062492	-1.530476	-1.879616
H	-0.230863	-2.560238	-3.036923
O	2.483521	0.721854	2.087270
H	3.006805	0.193121	1.458917
H	-1.517123	4.057373	-2.119685
H	1.580653	0.349519	1.979716
H	-1.581148	3.593317	-0.655031

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	H43	0.962125
O1	H45	0.982579
H2	O10	0.981277
H3	O12	0.990953
O4	H8	0.988773
O4	H5	0.962415
O6	H7	0.973414
O6	H9	0.981066
O10	H11	0.962941
O12	H13	0.962425
O14	H16	0.975895
O14	H15	0.979826
O17	H18	0.976915
O17	H19	0.967635
O20	H21	0.962870
O20	H22	0.981930
O23	H25	0.990636
O23	H24	0.962801
O26	H27	0.977334
O26	H28	0.974069
O29	H31	0.982675
O29	H30	0.991066
O32	H34	0.988573
O32	H33	0.962084
O35	H36	0.984215
O35	H37	0.982305
O38	H40	0.962255
O38	H39	0.989939
O41	H42	0.973762
O41	H44	0.982533

Solvation input


CPCM Dielectric	-0.10124921Eh
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	-1144.34226329	Eh
Nuclear Repulsion	1466.27942515	Eh
Electronic Energy	-2610.62168843	Eh
One Electron Energy	-4501.73589269	Eh
Two Electron Energy	1891.11420426	Eh
Potential Energy	-2281.42096502	Eh
Kinetic Energy	1137.07870173	Eh
Virial Ratio	2.00638791

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.83892	-0.15793	0.68099
y	0.43631	-0.12817	0.30814
z	-0.00131	0.12338	0.12207
μ [Debye]			1.92506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34226329	Eh
Dispersion correction	-0.02096655	Eh
Final Single Point Energy	-1144.21894823	Eh
CPCM Dielectric	-0.10124921	Eh
Nuclear Repulsion	1466.27942515	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF101_orca
O	-2.136664	3.752363	-1.449743
H	0.255410	3.036725	0.678341
H	2.229300	2.123894	1.166429
O	3.512098	-0.821200	-0.075962
H	4.456494	-0.910334	-0.238488
O	2.510804	1.131185	-1.656658
H	2.476269	1.847435	-0.998381
H	3.201453	-0.123626	-0.704104
H	1.594210	0.781545	-1.646780
O	-0.722534	3.036854	0.759154
H	-0.965803	2.108252	0.683162
O	2.014814	2.858966	0.537420
H	2.537954	3.612726	0.827991
O	-2.337984	1.050857	-2.044618
H	-2.327808	2.008510	-1.837603
H	-2.811076	0.623927	-1.305507
O	-2.150675	-2.791881	-0.181652
H	-1.550970	-2.735113	-0.950738
H	-1.544953	-2.923211	0.561430
O	-2.335982	0.424488	2.509441
H	-2.301645	1.386019	2.472053
H	-2.799182	0.162135	1.684333
O	-3.353792	-0.401831	0.117859
H	-4.296575	-0.596805	0.106440
H	-2.904229	-1.276960	0.002089
O	2.065342	-3.192624	-0.452176
H	2.584110	-2.370387	-0.352239
H	1.412270	-2.996271	-1.147700
O	0.030558	0.047970	-1.318797
H	-0.815943	0.480460	-1.599153
H	-0.020094	-0.052527	-0.342588
O	0.258922	-3.039150	1.545540
H	0.633404	-3.351394	2.374921
H	0.966394	-3.155148	0.864875
O	0.071611	-0.337597	1.428548
H	0.114638	-1.316367	1.522555
H	-0.755431	-0.055493	1.877259
O	-0.131966	-2.497044	-2.081852
H	-0.062492	-1.530476	-1.879616
H	-0.230863	-2.560238	-3.036923
O	2.483521	0.721854	2.087270
H	3.006805	0.193121	1.458917
H	-1.517123	4.057373	-2.119685
H	1.580653	0.349519	1.979716
H	-1.581148	3.593317	-0.655031

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	H43	0.962125
O1	H45	0.982579
H2	O10	0.981277
H3	O12	0.990953
O4	H8	0.988773
O4	H5	0.962415
O6	H7	0.973414
O6	H9	0.981066
O10	H11	0.962941
O12	H13	0.962425
O14	H16	0.975895
O14	H15	0.979826
O17	H18	0.976915
O17	H19	0.967635
O20	H21	0.962870
O20	H22	0.981930
O23	H25	0.990636
O23	H24	0.962801
O26	H27	0.977334
O26	H28	0.974069
O29	H31	0.982675
O29	H30	0.991066
O32	H34	0.988573
O32	H33	0.962084
O35	H36	0.984215
O35	H37	0.982305
O38	H40	0.962255
O38	H39	0.989939
O41	H42	0.973762
O41	H44	0.982533

Solvation input


CPCM Dielectric	-0.10124924Eh
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	-1144.34228258	Eh
Nuclear Repulsion	1466.27942515	Eh
Electronic Energy	-2610.62170773	Eh
One Electron Energy	-4501.73716314	Eh
Two Electron Energy	1891.11545541	Eh
Potential Energy	-2281.42229758	Eh
Kinetic Energy	1137.08001500	Eh
Virial Ratio	2.00638677

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.83892	-0.15792	0.68100
y	0.43631	-0.12818	0.30813
z	-0.00131	0.12326	0.12195
μ [Debye]			1.92503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34228258	Eh
Dispersion correction	-0.02096655	Eh
Final Single Point Energy	-1144.21896752	Eh
CPCM Dielectric	-0.10124924	Eh
Nuclear Repulsion	1466.27942515	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF101_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496717
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