/15H2O/15-agua/water CONF166

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF166_orca
O	1.801722	1.817618	1.037900
H	-1.549101	3.297084	0.177543
H	0.223258	3.598788	-0.963212
O	2.196089	1.296065	-1.627743
H	2.660559	0.439135	-1.653818
O	3.128850	-1.348177	-1.596802
H	3.803082	-1.699571	-2.187035
H	1.256945	1.042048	-1.708408
H	2.267380	-1.700481	-1.929402
O	-2.484706	2.988097	0.238259
H	-3.022336	3.783188	0.304764
O	0.072842	3.791760	-0.031722
H	0.671648	3.175692	0.434008
O	-2.895364	1.135921	-1.808811
H	-2.797401	1.864964	-1.166091
H	-3.294865	0.419075	-1.282102
O	-1.999227	-2.907706	-0.156197
H	-1.736338	-2.886110	-1.081782
H	-1.172416	-2.757964	0.338252
O	-2.775418	0.822168	1.957864
H	-2.728899	1.656244	1.451891
H	-3.222841	0.204995	1.346461
O	-3.749436	-0.856786	-0.021716
H	-4.626980	-1.251213	-0.009867
H	-3.114079	-1.609871	-0.052141
O	2.928311	-2.194145	1.038991
H	3.053122	-1.951286	0.100417
H	3.158591	-1.377673	1.531430
O	-0.365868	0.176458	-1.473310
H	-1.258469	0.525344	-1.699892
H	-0.358069	0.128877	-0.490315
O	0.330564	-2.532927	1.413318
H	1.310550	-2.444969	1.252261
H	0.240716	-2.929630	2.284993
O	-0.269838	0.097142	1.256675
H	-0.107021	-0.856643	1.425574
H	-1.170682	0.317161	1.593599
O	0.670394	-2.189492	-2.285659
H	0.529149	-2.807417	-1.560857
H	0.195302	-1.369550	-2.011445
O	3.607940	0.162471	2.321859
H	2.998496	0.799420	1.892315
H	2.053480	1.632602	0.103630
H	4.467824	0.358606	1.937507
H	1.045372	1.209607	1.198167

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	0.983579
O1	H43	0.985126
H2	O10	0.987176
H3	O12	0.963087
O4	H5	0.975060
O4	H8	0.976229
O6	H9	0.988368
O6	H7	0.962518
O10	H11	0.962101
O12	H13	0.977248
O14	H15	0.976826
O14	H16	0.975137
O17	H18	0.962437
O17	H19	0.974946
O20	H21	0.976655
O20	H22	0.977192
O23	H24	0.962183
O23	H25	0.985769
O26	H27	0.977486
O26	H28	0.980893
O29	H31	0.984177
O29	H30	0.984783
O32	H33	0.997020
O32	H34	0.961906
O35	H37	0.986634
O35	H36	0.982213
O38	H40	0.986514
O38	H39	0.962870
O41	H42	0.980629
O41	H44	0.962079

Solvation input


CPCM Dielectric	-0.10432603Eh
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	-1144.34322741	Eh
Nuclear Repulsion	1462.31925488	Eh
Electronic Energy	-2606.66248229	Eh
One Electron Energy	-4493.66780587	Eh
Two Electron Energy	1887.00532358	Eh
Potential Energy	-2281.42651117	Eh
Kinetic Energy	1137.08328377	Eh
Virial Ratio	2.00638471

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51418	-0.22347	-0.73765
y	-1.42041	-0.24047	-1.66088
z	-0.79021	-0.02679	-0.81701
μ [Debye]			5.06459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34322741	Eh
Dispersion correction	-0.02102908	Eh
Final Single Point Energy	-1144.21861946	Eh
CPCM Dielectric	-0.10432603	Eh
Nuclear Repulsion	1462.31925488	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF166_orca
O	1.802031	1.817923	1.037798
H	-1.549901	3.296774	0.176600
H	0.224201	3.598268	-0.963486
O	2.198353	1.297164	-1.628160
H	2.661779	0.439664	-1.653508
O	3.129368	-1.348470	-1.597040
H	3.803897	-1.700127	-2.186575
H	1.259271	1.043347	-1.709588
H	2.268423	-1.699770	-1.931021
O	-2.485670	2.988164	0.237055
H	-3.022970	3.783447	0.303179
O	0.072479	3.791960	-0.032511
H	0.671748	3.177820	0.434257
O	-2.896524	1.134168	-1.809175
H	-2.799279	1.864197	-1.167497
H	-3.294677	0.417749	-1.280787
O	-2.000437	-2.910937	-0.155642
H	-1.737272	-2.888486	-1.080836
H	-1.174083	-2.759603	0.338841
O	-2.776335	0.823365	1.958836
H	-2.730694	1.656946	1.451922
H	-3.222699	0.205481	1.347375
O	-3.747925	-0.857919	-0.019951
H	-4.625796	-1.251469	-0.007358
H	-3.113568	-1.612081	-0.050759
O	2.928388	-2.196002	1.037757
H	3.054330	-1.953042	0.099567
H	3.157286	-1.379093	1.530295
O	-0.365688	0.178128	-1.472783
H	-1.258629	0.526371	-1.698992
H	-0.357926	0.131199	-0.489985
O	0.330878	-2.531888	1.412494
H	1.310794	-2.445367	1.251510
H	0.240889	-2.926558	2.285471
O	-0.270072	0.098746	1.257012
H	-0.106941	-0.855044	1.425945
H	-1.170539	0.318756	1.594622
O	0.670500	-2.187582	-2.287166
H	0.529661	-2.804794	-1.562175
H	0.195900	-1.368289	-2.012733
O	3.606151	0.159598	2.322830
H	2.997852	0.797655	1.893956
H	2.054401	1.633168	0.103706
H	4.466532	0.355752	1.939588
H	1.045372	1.209636	1.196490

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	0.983732
O1	H43	0.985065
H2	O10	0.987197
H3	O12	0.962939
O4	H5	0.975045
O4	H8	0.976181
O6	H9	0.988019
O6	H7	0.962395
O10	H11	0.962049
O12	H13	0.976813
O14	H15	0.976806
O14	H16	0.975180
O17	H18	0.962156
O17	H19	0.974821
O20	H21	0.976679
O20	H22	0.977193
O23	H24	0.962132
O23	H25	0.985961
O26	H27	0.977288
O26	H28	0.980983
O29	H31	0.983948
O29	H30	0.984778
O32	H33	0.996813
O32	H34	0.962264
O35	H37	0.986522
O35	H36	0.982276
O38	H40	0.985799
O38	H39	0.962496
O41	H42	0.980346
O41	H44	0.962084

Solvation input


CPCM Dielectric	-0.10433211Eh
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	-1144.34316249	Eh
Nuclear Repulsion	1462.14565986	Eh
Electronic Energy	-2606.48882235	Eh
One Electron Energy	-4493.31850600	Eh
Two Electron Energy	1886.82968365	Eh
Potential Energy	-2281.43117404	Eh
Kinetic Energy	1137.08801156	Eh
Virial Ratio	2.00638047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51076	-0.22187	-0.73263
y	-1.41529	-0.24150	-1.65678
z	-0.78632	-0.02717	-0.81349
μ [Debye]			5.04753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34316249	Eh
Dispersion correction	-0.02102256	Eh
Final Single Point Energy	-1144.21862171	Eh
CPCM Dielectric	-0.10433211	Eh
Nuclear Repulsion	1462.14565986	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF166_orca
O	1.802031	1.817923	1.037798
H	-1.549901	3.296774	0.176600
H	0.224201	3.598268	-0.963486
O	2.198353	1.297164	-1.628160
H	2.661779	0.439664	-1.653508
O	3.129368	-1.348470	-1.597040
H	3.803897	-1.700127	-2.186575
H	1.259271	1.043347	-1.709588
H	2.268423	-1.699770	-1.931021
O	-2.485670	2.988164	0.237055
H	-3.022970	3.783447	0.303179
O	0.072479	3.791960	-0.032511
H	0.671748	3.177820	0.434257
O	-2.896524	1.134168	-1.809175
H	-2.799279	1.864197	-1.167497
H	-3.294677	0.417749	-1.280787
O	-2.000437	-2.910937	-0.155642
H	-1.737272	-2.888486	-1.080836
H	-1.174083	-2.759603	0.338841
O	-2.776335	0.823365	1.958836
H	-2.730694	1.656946	1.451922
H	-3.222699	0.205481	1.347375
O	-3.747925	-0.857919	-0.019951
H	-4.625796	-1.251469	-0.007358
H	-3.113568	-1.612081	-0.050759
O	2.928388	-2.196002	1.037757
H	3.054330	-1.953042	0.099567
H	3.157286	-1.379093	1.530295
O	-0.365688	0.178128	-1.472783
H	-1.258629	0.526371	-1.698992
H	-0.357926	0.131199	-0.489985
O	0.330878	-2.531888	1.412494
H	1.310794	-2.445367	1.251510
H	0.240889	-2.926558	2.285471
O	-0.270072	0.098746	1.257012
H	-0.106941	-0.855044	1.425945
H	-1.170539	0.318756	1.594622
O	0.670500	-2.187582	-2.287166
H	0.529661	-2.804794	-1.562175
H	0.195900	-1.368289	-2.012733
O	3.606151	0.159598	2.322830
H	2.997852	0.797655	1.893956
H	2.054401	1.633168	0.103706
H	4.466532	0.355752	1.939588
H	1.045372	1.209636	1.196490

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	0.983732
O1	H43	0.985065
H2	O10	0.987197
H3	O12	0.962939
O4	H5	0.975045
O4	H8	0.976181
O6	H9	0.988019
O6	H7	0.962395
O10	H11	0.962049
O12	H13	0.976813
O14	H15	0.976806
O14	H16	0.975180
O17	H18	0.962156
O17	H19	0.974821
O20	H21	0.976679
O20	H22	0.977193
O23	H24	0.962132
O23	H25	0.985961
O26	H27	0.977288
O26	H28	0.980983
O29	H31	0.983948
O29	H30	0.984778
O32	H33	0.996813
O32	H34	0.962264
O35	H37	0.986522
O35	H36	0.982276
O38	H40	0.985799
O38	H39	0.962496
O41	H42	0.980346
O41	H44	0.962084

Solvation input


CPCM Dielectric	-0.10433243Eh
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	-1144.34315393	Eh
Nuclear Repulsion	1462.14565986	Eh
Electronic Energy	-2606.48881379	Eh
One Electron Energy	-4493.31788673	Eh
Two Electron Energy	1886.82907293	Eh
Potential Energy	-2281.43057520	Eh
Kinetic Energy	1137.08742127	Eh
Virial Ratio	2.00638098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51076	-0.22182	-0.73258
y	-1.41529	-0.24152	-1.65681
z	-0.78632	-0.02725	-0.81357
μ [Debye]			5.04762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34315393	Eh
Dispersion correction	-0.02102256	Eh
Final Single Point Energy	-1144.21861315	Eh
CPCM Dielectric	-0.10433243	Eh
Nuclear Repulsion	1462.14565986	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF166_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496741
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