/15H2O/15-agua/water CONF446

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF446_orca
O	1.663366	-1.880537	-0.954002
H	-3.732863	0.297413	-0.431206
H	1.023007	3.393559	-0.026556
O	-0.086735	-0.167752	2.312450
H	-0.442595	0.391769	1.586192
O	3.906617	-1.087531	0.243776
H	4.286768	-0.422225	-0.364218
H	-0.010817	-1.072817	1.928443
H	3.471082	-0.547138	0.929689
O	-3.691867	0.975769	0.292161
H	-4.386352	1.616048	0.110574
O	0.197831	3.847663	0.231142
H	0.342021	4.095139	1.154542
O	2.463092	0.664445	1.889001
H	1.552150	0.360751	2.116591
H	2.818409	1.061748	2.690529
O	0.119052	-2.670706	1.208968
H	0.642301	-2.466703	0.410715
H	-0.802434	-2.751959	0.900942
O	-1.017881	1.387007	0.280919
H	-1.998329	1.383007	0.246510
H	-0.716122	2.319981	0.315456
O	-3.106304	-0.750929	2.434867
H	-2.182019	-0.523564	2.610742
H	-3.404986	-0.070240	1.804803
O	4.754013	1.027890	-1.375532
H	4.595190	0.801801	-2.298149
H	3.957519	1.528559	-1.111371
O	-2.596787	-2.633950	0.523552
H	-2.832481	-2.018365	1.256417
H	-3.085110	-3.444576	0.702636
O	-3.620610	-0.980331	-1.508322
H	-2.893098	-0.801735	-2.143374
H	-3.263946	-1.648346	-0.893287
O	-1.609188	-0.491045	-3.321456
H	-0.841935	-0.152003	-2.813512
H	-1.914948	0.266888	-3.829551
O	0.476602	0.443545	-1.776072
H	-0.118247	0.713262	-1.040165
H	0.891183	-0.398665	-1.486080
O	2.357156	2.166158	-0.468789
H	1.782661	1.600929	-1.021837
H	1.864795	-2.503868	-1.660028
H	2.383659	1.702651	0.394357
H	2.537623	-1.623737	-0.557153

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	0.993861
O1	H43	0.963114
H2	O10	0.992526
H3	O12	0.976491
O4	H8	0.986087
O4	H5	0.983438
O6	H7	0.978163
O6	H9	0.975803
O10	H11	0.961894
O12	H13	0.966800
O14	H16	0.962573
O14	H15	0.986835
O17	H18	0.976020
O17	H19	0.974997
O20	H22	0.981169
O20	H21	0.981060
O23	H24	0.967951
O23	H25	0.974438
O26	H28	0.977166
O26	H27	0.963101
O29	H31	0.963143
O29	H30	0.985691
O32	H33	0.982070
O32	H34	0.975562
O35	H36	0.980629
O35	H37	0.962347
O38	H40	0.982492
O38	H39	0.983947
O41	H42	0.977441
O41	H44	0.980083

Solvation input


CPCM Dielectric	-0.10316625Eh
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	-1144.34472255	Eh
Nuclear Repulsion	1438.26280932	Eh
Electronic Energy	-2582.60753187	Eh
One Electron Energy	-4445.81820969	Eh
Two Electron Energy	1863.21067783	Eh
Potential Energy	-2281.39861748	Eh
Kinetic Energy	1137.05389494	Eh
Virial Ratio	2.00641203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74465	-0.03625	-0.78090
y	1.15546	0.21398	1.36944
z	-0.45170	-0.03856	-0.49026
μ [Debye]			4.19630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34472255	Eh
Dispersion correction	-0.0202024	Eh
Final Single Point Energy	-1144.21893023	Eh
CPCM Dielectric	-0.10316625	Eh
Nuclear Repulsion	1438.26280932	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF446_orca
O	1.664278	-1.875804	-0.955360
H	-3.730550	0.297165	-0.435531
H	1.023796	3.395138	-0.024739
O	-0.082210	-0.166055	2.313175
H	-0.440852	0.391381	1.586895
O	3.907900	-1.086922	0.243979
H	4.284264	-0.420306	-0.365431
H	-0.008920	-1.071090	1.930128
H	3.472008	-0.547258	0.930338
O	-3.691460	0.974023	0.289659
H	-4.383829	1.616137	0.106285
O	0.198470	3.845728	0.240154
H	0.346031	4.088293	1.160095
O	2.463790	0.667158	1.888105
H	1.555187	0.358580	2.117742
H	2.817768	1.068878	2.687475
O	0.119863	-2.666991	1.209851
H	0.641413	-2.461938	0.410081
H	-0.801886	-2.750902	0.903056
O	-1.017949	1.384944	0.282475
H	-1.998380	1.380220	0.246356
H	-0.717498	2.318513	0.313789
O	-3.108870	-0.753064	2.433379
H	-2.185117	-0.524083	2.609226
H	-3.407561	-0.072453	1.802732
O	4.754031	1.027303	-1.379501
H	4.584607	0.787274	-2.295868
H	3.959663	1.529651	-1.111679
O	-2.595210	-2.633298	0.523135
H	-2.832666	-2.016290	1.254271
H	-3.083146	-3.443306	0.703708
O	-3.619941	-0.981189	-1.509738
H	-2.890428	-0.802638	-2.141928
H	-3.265714	-1.648784	-0.892873
O	-1.610214	-0.490299	-3.323693
H	-0.842005	-0.153401	-2.815625
H	-1.917669	0.270013	-3.826411
O	0.473777	0.444551	-1.776646
H	-0.117656	0.713528	-1.037687
H	0.890066	-0.397097	-1.488493
O	2.357110	2.165111	-0.470276
H	1.779868	1.602031	-1.021941
H	1.866665	-2.500828	-1.658894
H	2.383155	1.700888	0.392439
H	2.536463	-1.625254	-0.550894

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	0.993516
O1	H43	0.962588
H2	O10	0.992756
H3	O12	0.976915
O4	H8	0.985487
O4	H5	0.983281
O6	H7	0.978472
O6	H9	0.975873
O10	H11	0.961931
O12	H13	0.962758
O14	H16	0.962118
O14	H15	0.986668
O17	H18	0.976572
O17	H19	0.975082
O20	H22	0.981225
O20	H21	0.981107
O23	H24	0.967819
O23	H25	0.974763
O26	H28	0.977294
O26	H27	0.962313
O29	H31	0.962705
O29	H30	0.985720
O32	H33	0.981699
O32	H34	0.975542
O35	H36	0.980703
O35	H37	0.961940
O38	H40	0.982191
O38	H39	0.983973
O41	H42	0.977037
O41	H44	0.980030

Solvation input


CPCM Dielectric	-0.10311271Eh
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	-1144.34470025	Eh
Nuclear Repulsion	1438.47371824	Eh
Electronic Energy	-2582.81841849	Eh
One Electron Energy	-4446.20375690	Eh
Two Electron Energy	1863.38533841	Eh
Potential Energy	-2281.41496138	Eh
Kinetic Energy	1137.07026113	Eh
Virial Ratio	2.00639753

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75716	-0.04101	-0.79817
y	1.14172	0.21208	1.35381
z	-0.44179	-0.03627	-0.47806
μ [Debye]			4.17538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34470025	Eh
Dispersion correction	-0.02021255	Eh
Final Single Point Energy	-1144.21894094	Eh
CPCM Dielectric	-0.10311271	Eh
Nuclear Repulsion	1438.47371824	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF446_orca
O	1.664278	-1.875804	-0.955360
H	-3.730550	0.297165	-0.435531
H	1.023796	3.395138	-0.024739
O	-0.082210	-0.166055	2.313175
H	-0.440852	0.391381	1.586895
O	3.907900	-1.086922	0.243979
H	4.284264	-0.420306	-0.365431
H	-0.008920	-1.071090	1.930128
H	3.472008	-0.547258	0.930338
O	-3.691460	0.974023	0.289659
H	-4.383829	1.616137	0.106285
O	0.198470	3.845728	0.240154
H	0.346031	4.088293	1.160095
O	2.463790	0.667158	1.888105
H	1.555187	0.358580	2.117742
H	2.817768	1.068878	2.687475
O	0.119863	-2.666991	1.209851
H	0.641413	-2.461938	0.410081
H	-0.801886	-2.750902	0.903056
O	-1.017949	1.384944	0.282475
H	-1.998380	1.380220	0.246356
H	-0.717498	2.318513	0.313789
O	-3.108870	-0.753064	2.433379
H	-2.185117	-0.524083	2.609226
H	-3.407561	-0.072453	1.802732
O	4.754031	1.027303	-1.379501
H	4.584607	0.787274	-2.295868
H	3.959663	1.529651	-1.111679
O	-2.595210	-2.633298	0.523135
H	-2.832666	-2.016290	1.254271
H	-3.083146	-3.443306	0.703708
O	-3.619941	-0.981189	-1.509738
H	-2.890428	-0.802638	-2.141928
H	-3.265714	-1.648784	-0.892873
O	-1.610214	-0.490299	-3.323693
H	-0.842005	-0.153401	-2.815625
H	-1.917669	0.270013	-3.826411
O	0.473777	0.444551	-1.776646
H	-0.117656	0.713528	-1.037687
H	0.890066	-0.397097	-1.488493
O	2.357110	2.165111	-0.470276
H	1.779868	1.602031	-1.021941
H	1.866665	-2.500828	-1.658894
H	2.383155	1.700888	0.392439
H	2.536463	-1.625254	-0.550894

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	0.993516
O1	H43	0.962588
H2	O10	0.992756
H3	O12	0.976915
O4	H8	0.985487
O4	H5	0.983281
O6	H7	0.978472
O6	H9	0.975873
O10	H11	0.961931
O12	H13	0.962758
O14	H16	0.962118
O14	H15	0.986668
O17	H18	0.976572
O17	H19	0.975082
O20	H22	0.981225
O20	H21	0.981107
O23	H24	0.967819
O23	H25	0.974763
O26	H28	0.977294
O26	H27	0.962313
O29	H31	0.962705
O29	H30	0.985720
O32	H33	0.981699
O32	H34	0.975542
O35	H36	0.980703
O35	H37	0.961940
O38	H40	0.982191
O38	H39	0.983973
O41	H42	0.977037
O41	H44	0.980030

Solvation input


CPCM Dielectric	-0.10311359Eh
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	-1144.34465657	Eh
Nuclear Repulsion	1438.47371824	Eh
Electronic Energy	-2582.81837481	Eh
One Electron Energy	-4446.20177096	Eh
Two Electron Energy	1863.38339615	Eh
Potential Energy	-2281.41209431	Eh
Kinetic Energy	1137.06743774	Eh
Virial Ratio	2.00639999

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75716	-0.04123	-0.79839
y	1.14172	0.21221	1.35393
z	-0.44179	-0.03604	-0.47783
μ [Debye]			4.17573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34465657	Eh
Dispersion correction	-0.02021255	Eh
Final Single Point Energy	-1144.21889726	Eh
CPCM Dielectric	-0.10311359	Eh
Nuclear Repulsion	1438.47371824	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF446_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496805
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