/9H2O/9Agua-solo/water CONF200

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF200_orca
O	1.170284	-0.552048	2.100533
H	0.382212	-0.976660	1.705063
H	1.554583	-0.053267	1.358300
H	-1.881830	0.322463	-1.347139
H	-1.486688	-0.844876	0.333736
H	1.500318	0.037606	-1.662824
O	1.819497	1.040576	-0.186671
H	2.584732	1.623886	-0.183023
O	-0.416920	2.382228	0.593709
H	-0.475063	3.338598	0.502743
H	1.047469	1.613837	0.015917
H	-0.344227	2.198075	1.563026
O	-1.016455	-1.607316	0.772259
H	-1.690872	-2.112942	1.236155
O	-2.162452	0.451882	-0.412009
H	-1.623628	1.199269	-0.091377
O	1.258385	-0.586171	-2.374040
H	1.104971	-1.430810	-1.901422
O	-1.286805	0.050459	-2.959331
H	-1.686525	-0.786819	-3.219249
H	-0.339189	-0.169619	-2.778168
O	0.748917	-2.866371	-0.885628
H	1.533421	-2.890198	-0.326435
H	0.063401	-2.463875	-0.311086
O	-0.131506	1.589591	3.143023
H	0.362376	0.781645	2.864011
H	-1.001083	1.263845	3.395861

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	H3	0.973333
O1	H2	0.978647
H4	O15	0.984869
H5	O13	0.997365
H6	O17	0.976451
O7	H11	0.982699
O7	H8	0.962210
O9	H12	0.989329
O9	H10	0.962444
O13	H14	0.962131
O15	H16	0.975563
O17	H18	0.979959
O19	H21	0.989561
O19	H20	0.963518
O22	H23	0.963697
O22	H24	0.980833
O25	H26	0.987190
O25	H27	0.962394

Solvation input


CPCM Dielectric	-0.07441091Eh
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	-686.59315876	Eh
Nuclear Repulsion	607.30719319	Eh
Electronic Energy	-1293.90035196	Eh
One Electron Energy	-2156.68251165	Eh
Two Electron Energy	862.78215969	Eh
Potential Energy	-1368.87123542	Eh
Kinetic Energy	682.27807665	Eh
Virial Ratio	2.00632452

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30091	0.00206	-0.29885
y	0.70293	0.24352	0.94645
z	1.30714	0.24079	1.54792
μ [Debye]			4.67383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59315876	Eh
Dispersion correction	-0.01054205	Eh
Final Single Point Energy	-686.5236349	Eh
CPCM Dielectric	-0.07441091	Eh
Nuclear Repulsion	607.30719319	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF200_orca
O	1.169960	-0.550180	2.100733
H	0.387381	-0.982911	1.703519
H	1.557809	-0.058550	1.355552
H	-1.877271	0.330497	-1.349160
H	-1.486494	-0.841168	0.339811
H	1.495645	0.039446	-1.660901
O	1.821041	1.041572	-0.186636
H	2.586447	1.624618	-0.182830
O	-0.414797	2.383035	0.591031
H	-0.475602	3.339492	0.503422
H	1.049665	1.614729	0.018279
H	-0.360342	2.194561	1.560840
O	-1.016828	-1.608016	0.770582
H	-1.690625	-2.113703	1.235286
O	-2.163416	0.451644	-0.415029
H	-1.629042	1.198896	-0.086285
O	1.259790	-0.585291	-2.373175
H	1.108599	-1.430751	-1.901340
O	-1.284727	0.049347	-2.961267
H	-1.685204	-0.787226	-3.217157
H	-0.339246	-0.173881	-2.777145
O	0.746587	-2.865053	-0.887767
H	1.530916	-2.893709	-0.330573
H	0.061574	-2.468746	-0.308527
O	-0.130946	1.593050	3.142456
H	0.365610	0.786513	2.865536
H	-0.999163	1.264771	3.396671

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	H3	0.973356
O1	H2	0.978501
H4	O15	0.984457
H5	O13	0.997099
H6	O17	0.976349
O7	H11	0.982609
O7	H8	0.962187
O9	H12	0.989453
O9	H10	0.962384
O13	H14	0.962118
O15	H16	0.975712
O17	H18	0.979944
O19	H21	0.988770
O19	H20	0.962141
O22	H23	0.962527
O22	H24	0.980725
O25	H26	0.986790
O25	H27	0.962389

Solvation input


CPCM Dielectric	-0.07433547Eh
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	-686.59307326	Eh
Nuclear Repulsion	607.24610900	Eh
Electronic Energy	-1293.83918227	Eh
One Electron Energy	-2156.56607386	Eh
Two Electron Energy	862.72689159	Eh
Potential Energy	-1368.87956470	Eh
Kinetic Energy	682.28649144	Eh
Virial Ratio	2.00631198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31020	0.00110	-0.30910
y	0.68475	0.24301	0.92776
z	1.33439	0.24424	1.57863
μ [Debye]			4.72006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59307326	Eh
Dispersion correction	-0.01053716	Eh
Final Single Point Energy	-686.52360519	Eh
CPCM Dielectric	-0.07433547	Eh
Nuclear Repulsion	607.246109	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF200_orca
O	1.173771	-0.552112	2.100549
H	0.387679	-0.979817	1.705501
H	1.558363	-0.056857	1.356227
H	-1.882197	0.327114	-1.347223
H	-1.486723	-0.846369	0.333547
H	1.497940	0.037558	-1.659170
O	1.820253	1.043119	-0.187189
H	2.585499	1.626399	-0.182621
O	-0.416900	2.383642	0.591244
H	-0.478563	3.339920	0.502451
H	1.048406	1.615817	0.017614
H	-0.348525	2.197503	1.560231
O	-1.016048	-1.608099	0.771588
H	-1.690221	-2.114499	1.234943
O	-2.165368	0.452194	-0.412863
H	-1.628129	1.198971	-0.088413
O	1.260093	-0.586228	-2.371601
H	1.107139	-1.431681	-1.900196
O	-1.284041	0.050624	-2.959737
H	-1.681818	-0.786389	-3.216997
H	-0.338641	-0.171218	-2.775078
O	0.744876	-2.867443	-0.887982
H	1.528867	-2.894274	-0.330935
H	0.059924	-2.467571	-0.311123
O	-0.131574	1.592216	3.142933
H	0.363899	0.785581	2.864929
H	-1.000642	1.264890	3.395307

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	H3	0.973244
O1	H2	0.978231
H4	O15	0.984307
H5	O13	0.996819
H6	O17	0.976339
O7	H11	0.982688
O7	H8	0.962205
O9	H12	0.989070
O9	H10	0.962369
O13	H14	0.962106
O15	H16	0.975484
O17	H18	0.980004
O19	H21	0.988481
O19	H20	0.961769
O22	H23	0.962114
O22	H24	0.980726
O25	H26	0.986630
O25	H27	0.962348

Solvation input


CPCM Dielectric	-0.07444232Eh
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	-686.59303992	Eh
Nuclear Repulsion	607.16533609	Eh
Electronic Energy	-1293.75837601	Eh
One Electron Energy	-2156.38953489	Eh
Two Electron Energy	862.63115888	Eh
Potential Energy	-1368.88130131	Eh
Kinetic Energy	682.28826139	Eh
Virial Ratio	2.00630933

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30620	0.00079	-0.30541
y	0.69024	0.24517	0.93541
z	1.31938	0.24609	1.56547
μ [Debye]			4.69991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59303992	Eh
Dispersion correction	-0.01053586	Eh
Final Single Point Energy	-686.52360925	Eh
CPCM Dielectric	-0.07444232	Eh
Nuclear Repulsion	607.16533609	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF200_orca
O	1.173771	-0.552112	2.100549
H	0.387679	-0.979817	1.705501
H	1.558363	-0.056857	1.356227
H	-1.882197	0.327114	-1.347223
H	-1.486723	-0.846369	0.333547
H	1.497940	0.037558	-1.659170
O	1.820253	1.043119	-0.187189
H	2.585499	1.626399	-0.182621
O	-0.416900	2.383642	0.591244
H	-0.478563	3.339920	0.502451
H	1.048406	1.615817	0.017614
H	-0.348525	2.197503	1.560231
O	-1.016048	-1.608099	0.771588
H	-1.690221	-2.114499	1.234943
O	-2.165368	0.452194	-0.412863
H	-1.628129	1.198971	-0.088413
O	1.260093	-0.586228	-2.371601
H	1.107139	-1.431681	-1.900196
O	-1.284041	0.050624	-2.959737
H	-1.681818	-0.786389	-3.216997
H	-0.338641	-0.171218	-2.775078
O	0.744876	-2.867443	-0.887982
H	1.528867	-2.894274	-0.330935
H	0.059924	-2.467571	-0.311123
O	-0.131574	1.592216	3.142933
H	0.363899	0.785581	2.864929
H	-1.000642	1.264890	3.395307

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	H3	0.973244
O1	H2	0.978231
H4	O15	0.984307
H5	O13	0.996819
H6	O17	0.976339
O7	H11	0.982688
O7	H8	0.962205
O9	H12	0.989070
O9	H10	0.962369
O13	H14	0.962106
O15	H16	0.975484
O17	H18	0.980004
O19	H21	0.988481
O19	H20	0.961769
O22	H23	0.962114
O22	H24	0.980726
O25	H26	0.986630
O25	H27	0.962348

Solvation input


CPCM Dielectric	-0.07444297Eh
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	-686.59303601	Eh
Nuclear Repulsion	607.16533609	Eh
Electronic Energy	-1293.75837210	Eh
One Electron Energy	-2156.38917431	Eh
Two Electron Energy	862.63080221	Eh
Potential Energy	-1368.88092416	Eh
Kinetic Energy	682.28788815	Eh
Virial Ratio	2.00630987

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30620	0.00076	-0.30544
y	0.69024	0.24525	0.93549
z	1.31938	0.24612	1.56550
μ [Debye]			4.70009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59303601	Eh
Dispersion correction	-0.01053586	Eh
Final Single Point Energy	-686.52360534	Eh
CPCM Dielectric	-0.07444297	Eh
Nuclear Repulsion	607.16533609	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF200_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497198
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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