/15H2O/15-agua/water CONF13

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF13_orca
O	1.615151	2.233620	-0.826899
H	-1.605166	3.355385	0.455485
H	0.242560	3.859591	1.400567
O	3.780705	-0.872802	0.416432
H	4.725594	-0.981439	0.564038
O	3.306635	0.084065	-2.082873
H	2.847698	0.895159	-1.815401
H	3.694469	-0.523367	-0.502301
H	2.584393	-0.536675	-2.292551
O	-2.505324	2.947956	0.445361
H	-3.125790	3.675776	0.549435
O	-0.039753	4.021520	0.494672
H	0.546166	3.446949	-0.043015
O	-2.818473	1.058437	-1.564335
H	-2.773096	1.802220	-0.932352
H	-3.233562	0.338782	-1.049926
O	-1.855193	-2.878390	-0.464324
H	-1.349257	-2.508759	-1.194948
H	-1.217955	-2.888714	0.281982
O	-2.699921	0.716006	2.121460
H	-2.670806	1.549766	1.614083
H	-3.114094	0.082400	1.506388
O	-3.663345	-0.986537	0.111779
H	-4.534004	-1.393506	0.068564
H	-3.014485	-1.704728	-0.090552
O	2.152143	-3.098361	-0.087527
H	2.785953	-2.400718	0.168039
H	1.754987	-2.753987	-0.909326
O	-0.281197	0.256050	-1.094406
H	-1.199759	0.532803	-1.329513
H	-0.285096	0.105884	-0.120535
O	0.043438	-2.764671	1.484335
H	0.060318	-3.380143	2.223992
H	0.870026	-2.931138	0.957716
O	-0.144329	-0.039438	1.615820
H	-0.096075	-1.013132	1.700697
H	-1.054737	0.222917	1.890075
O	1.101501	-1.694624	-2.266189
H	0.494785	-1.022418	-1.871854
H	0.685682	-1.971080	-3.088739
O	2.353643	1.213688	1.640736
H	1.476791	0.803767	1.760304
H	0.901454	1.587187	-1.018252
H	2.914585	0.486304	1.313050
H	1.960755	1.928930	0.042123

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	0.983604
O1	H43	0.981761
H2	O10	0.988122
H3	O12	0.962584
O4	H8	0.986718
O4	H5	0.962499
O6	H7	0.969556
O6	H9	0.975149
O10	H11	0.962045
O12	H13	0.981091
O14	H15	0.977075
O14	H16	0.977148
O17	H18	0.962502
O17	H19	0.981403
O20	H21	0.976440
O20	H22	0.975351
O23	H24	0.962049
O23	H25	0.988815
O26	H27	0.976593
O26	H28	0.975541
O29	H30	0.987737
O29	H31	0.985388
O32	H34	0.994126
O32	H33	0.962384
O35	H37	0.986351
O35	H36	0.978577
O38	H39	0.987656
O38	H40	0.962248
O41	H44	0.975255
O41	H42	0.975295

Solvation input


CPCM Dielectric	-0.09780002Eh
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	-1144.34886256	Eh
Nuclear Repulsion	1467.79685490	Eh
Electronic Energy	-2612.14571747	Eh
One Electron Energy	-4504.69683672	Eh
Two Electron Energy	1892.55111925	Eh
Potential Energy	-2281.42047861	Eh
Kinetic Energy	1137.07161605	Eh
Virial Ratio	2.00639999

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18115	-0.13157	-1.31272
y	-1.43917	-0.37253	-1.81170
z	0.29065	-0.00321	0.28744
μ [Debye]			5.73349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34886256	Eh
Dispersion correction	-0.02120064	Eh
Final Single Point Energy	-1144.22147546	Eh
CPCM Dielectric	-0.09780002	Eh
Nuclear Repulsion	1467.7968549	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF13_orca
O	1.611737	2.236147	-0.824211
H	-1.603183	3.355499	0.449225
H	0.243570	3.872294	1.397923
O	3.779703	-0.871870	0.417128
H	4.724420	-0.980190	0.565983
O	3.307666	0.085682	-2.081895
H	2.844408	0.893991	-1.812510
H	3.694813	-0.520411	-0.501071
H	2.588185	-0.537371	-2.293828
O	-2.503165	2.947061	0.447532
H	-3.124152	3.674927	0.548302
O	-0.041890	4.024699	0.491189
H	0.541660	3.444289	-0.041884
O	-2.818990	1.057653	-1.563264
H	-2.770966	1.802156	-0.932162
H	-3.236842	0.340049	-1.047914
O	-1.855759	-2.878361	-0.466255
H	-1.352673	-2.503523	-1.196824
H	-1.216313	-2.891747	0.278479
O	-2.698136	0.715577	2.122146
H	-2.667893	1.549878	1.615581
H	-3.116506	0.084203	1.507388
O	-3.662388	-0.986548	0.113779
H	-4.533350	-1.392716	0.069656
H	-3.013828	-1.705040	-0.089561
O	2.152486	-3.097831	-0.088263
H	2.784853	-2.400431	0.171203
H	1.757704	-2.750659	-0.910074
O	-0.282383	0.256006	-1.092329
H	-1.201663	0.531457	-1.326480
H	-0.284744	0.106002	-0.118408
O	0.043534	-2.765502	1.483556
H	0.059043	-3.382442	2.222099
H	0.867169	-2.936589	0.953538
O	-0.144300	-0.042091	1.617549
H	-0.095722	-1.016142	1.700584
H	-1.054547	0.220152	1.892170
O	1.102240	-1.691582	-2.268385
H	0.494409	-1.022308	-1.869327
H	0.684993	-1.973536	-3.088497
O	2.350933	1.215214	1.640655
H	1.476242	0.801043	1.761606
H	0.907828	1.582120	-1.025460
H	2.915009	0.489375	1.314479
H	1.964855	1.921950	0.038170

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	0.983419
O1	H43	0.981703
H2	O10	0.988328
H3	O12	0.962747
O4	H8	0.986823
O4	H5	0.962487
O6	H7	0.969814
O6	H9	0.975071
O10	H11	0.962065
O12	H13	0.980598
O14	H15	0.977180
O14	H16	0.977313
O17	H18	0.962980
O17	H19	0.981682
O20	H21	0.976515
O20	H22	0.975497
O23	H24	0.962026
O23	H25	0.989044
O26	H27	0.976513
O26	H28	0.975579
O29	H30	0.987814
O29	H31	0.985408
O32	H34	0.994266
O32	H33	0.962445
O35	H37	0.986275
O35	H36	0.978790
O38	H39	0.988248
O38	H40	0.962381
O41	H44	0.975405
O41	H42	0.975321

Solvation input


CPCM Dielectric	-0.09780196Eh
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	-1144.34890018	Eh
Nuclear Repulsion	1467.84064001	Eh
Electronic Energy	-2612.18954019	Eh
One Electron Energy	-4504.79723622	Eh
Two Electron Energy	1892.60769603	Eh
Potential Energy	-2281.41623549	Eh
Kinetic Energy	1137.06733531	Eh
Virial Ratio	2.00640381

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17013	-0.12941	-1.29954
y	-1.45849	-0.37398	-1.83247
z	0.27845	-0.00406	0.27438
μ [Debye]			5.75256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34890018	Eh
Dispersion correction	-0.0212011	Eh
Final Single Point Energy	-1144.22149584	Eh
CPCM Dielectric	-0.09780196	Eh
Nuclear Repulsion	1467.84064001	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF13_orca
O	1.613685	2.232180	-0.826106
H	-1.601131	3.356947	0.450952
H	0.244533	3.879860	1.392824
O	3.779419	-0.871436	0.418123
H	4.724155	-0.979052	0.567289
O	3.308362	0.085235	-2.081051
H	2.846564	0.894660	-1.812465
H	3.694587	-0.520851	-0.500445
H	2.587462	-0.535909	-2.293550
O	-2.500492	2.946765	0.446941
H	-3.123083	3.673280	0.547596
O	-0.041093	4.025554	0.484933
H	0.543789	3.442700	-0.044274
O	-2.818715	1.056946	-1.562563
H	-2.771156	1.801471	-0.931430
H	-3.236781	0.339251	-1.047380
O	-1.856526	-2.878044	-0.468397
H	-1.354450	-2.500890	-1.198633
H	-1.216896	-2.891641	0.276245
O	-2.697098	0.716086	2.122784
H	-2.666292	1.549707	1.615018
H	-3.114807	0.083814	1.508402
O	-3.662095	-0.986413	0.115265
H	-4.533305	-1.392015	0.071156
H	-3.013942	-1.705262	-0.088732
O	2.152436	-3.097885	-0.088593
H	2.785405	-2.400969	0.170654
H	1.758097	-2.750132	-0.910387
O	-0.282769	0.254437	-1.090865
H	-1.202154	0.529924	-1.324999
H	-0.284799	0.104563	-0.116895
O	0.042670	-2.767449	1.481734
H	0.058558	-3.385283	2.219549
H	0.868503	-2.934393	0.953786
O	-0.144262	-0.044812	1.619027
H	-0.096362	-1.019115	1.701082
H	-1.054396	0.218276	1.893378
O	1.101949	-1.691135	-2.268745
H	0.494709	-1.020572	-1.870725
H	0.686166	-1.975466	-3.088753
O	2.350038	1.214998	1.640819
H	1.474939	0.801409	1.761335
H	0.902085	1.584923	-1.020269
H	2.913485	0.488562	1.315049
H	1.959122	1.927694	0.042618

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	0.983219
O1	H43	0.981334
H2	O10	0.988492
H3	O12	0.962847
O4	H8	0.986850
O4	H5	0.962475
O6	H7	0.969827
O6	H9	0.975024
O10	H11	0.962068
O12	H13	0.980748
O14	H15	0.977194
O14	H16	0.977384
O17	H18	0.963104
O17	H19	0.981735
O20	H21	0.976575
O20	H22	0.975558
O23	H24	0.962011
O23	H25	0.989172
O26	H27	0.976499
O26	H28	0.975593
O29	H30	0.987917
O29	H31	0.985436
O32	H34	0.994283
O32	H33	0.962467
O35	H37	0.986320
O35	H36	0.978925
O38	H39	0.988340
O38	H40	0.962358
O41	H44	0.975350
O41	H42	0.975386

Solvation input


CPCM Dielectric	-0.09773394Eh
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	-1144.34896241	Eh
Nuclear Repulsion	1467.93679248	Eh
Electronic Energy	-2612.28575490	Eh
One Electron Energy	-4504.99699829	Eh
Two Electron Energy	1892.71124340	Eh
Potential Energy	-2281.41664988	Eh
Kinetic Energy	1137.06768747	Eh
Virial Ratio	2.00640355

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18063	-0.12981	-1.31044
y	-1.43546	-0.37203	-1.80749
z	0.29248	-0.00347	0.28902
μ [Debye]			5.72205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34896241	Eh
Dispersion correction	-0.02120306	Eh
Final Single Point Energy	-1144.2215147	Eh
CPCM Dielectric	-0.09773394	Eh
Nuclear Repulsion	1467.93679248	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF13_orca
O	1.613685	2.232180	-0.826106
H	-1.601131	3.356947	0.450952
H	0.244533	3.879860	1.392824
O	3.779419	-0.871436	0.418123
H	4.724155	-0.979052	0.567289
O	3.308362	0.085235	-2.081051
H	2.846564	0.894660	-1.812465
H	3.694587	-0.520851	-0.500445
H	2.587462	-0.535909	-2.293550
O	-2.500492	2.946765	0.446941
H	-3.123083	3.673280	0.547596
O	-0.041093	4.025554	0.484933
H	0.543789	3.442700	-0.044274
O	-2.818715	1.056946	-1.562563
H	-2.771156	1.801471	-0.931430
H	-3.236781	0.339251	-1.047380
O	-1.856526	-2.878044	-0.468397
H	-1.354450	-2.500890	-1.198633
H	-1.216896	-2.891641	0.276245
O	-2.697098	0.716086	2.122784
H	-2.666292	1.549707	1.615018
H	-3.114807	0.083814	1.508402
O	-3.662095	-0.986413	0.115265
H	-4.533305	-1.392015	0.071156
H	-3.013942	-1.705262	-0.088732
O	2.152436	-3.097885	-0.088593
H	2.785405	-2.400969	0.170654
H	1.758097	-2.750132	-0.910387
O	-0.282769	0.254437	-1.090865
H	-1.202154	0.529924	-1.324999
H	-0.284799	0.104563	-0.116895
O	0.042670	-2.767449	1.481734
H	0.058558	-3.385283	2.219549
H	0.868503	-2.934393	0.953786
O	-0.144262	-0.044812	1.619027
H	-0.096362	-1.019115	1.701082
H	-1.054396	0.218276	1.893378
O	1.101949	-1.691135	-2.268745
H	0.494709	-1.020572	-1.870725
H	0.686166	-1.975466	-3.088753
O	2.350038	1.214998	1.640819
H	1.474939	0.801409	1.761335
H	0.902085	1.584923	-1.020269
H	2.913485	0.488562	1.315049
H	1.959122	1.927694	0.042618

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	0.983219
O1	H43	0.981334
H2	O10	0.988492
H3	O12	0.962847
O4	H8	0.986850
O4	H5	0.962475
O6	H7	0.969827
O6	H9	0.975024
O10	H11	0.962068
O12	H13	0.980748
O14	H15	0.977194
O14	H16	0.977384
O17	H18	0.963104
O17	H19	0.981735
O20	H21	0.976575
O20	H22	0.975558
O23	H24	0.962011
O23	H25	0.989172
O26	H27	0.976499
O26	H28	0.975593
O29	H30	0.987917
O29	H31	0.985436
O32	H34	0.994283
O32	H33	0.962467
O35	H37	0.986320
O35	H36	0.978925
O38	H39	0.988340
O38	H40	0.962358
O41	H44	0.975350
O41	H42	0.975386

Solvation input


CPCM Dielectric	-0.09773418Eh
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	-1144.34896259	Eh
Nuclear Repulsion	1467.93679248	Eh
Electronic Energy	-2612.28575507	Eh
One Electron Energy	-4504.99713495	Eh
Two Electron Energy	1892.71137988	Eh
Potential Energy	-2281.41673601	Eh
Kinetic Energy	1137.06777342	Eh
Virial Ratio	2.00640348

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18063	-0.12985	-1.31048
y	-1.43546	-0.37200	-1.80745
z	0.29248	-0.00342	0.28907
μ [Debye]			5.72205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34896259	Eh
Dispersion correction	-0.02120306	Eh
Final Single Point Energy	-1144.22151488	Eh
CPCM Dielectric	-0.09773418	Eh
Nuclear Repulsion	1467.93679248	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496729
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