/9H2O/9Agua-solo/water CONF91

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF91_orca
O	2.210594	0.135209	0.720304
H	2.000626	0.911791	0.157258
H	3.126574	0.253339	0.990914
H	-1.551463	0.502026	-1.256419
H	-1.935276	-0.568940	0.525203
H	1.804556	-1.173701	-0.586753
O	1.309058	2.140151	-0.903855
H	1.907007	2.664760	-1.445132
O	-0.849055	2.579013	0.950501
H	-0.116259	2.639291	0.317034
H	0.835595	1.540820	-1.523908
H	-0.537385	1.907327	1.592323
O	-1.677034	-1.243996	1.206650
H	-2.491011	-1.475215	1.665408
O	-2.217160	0.674497	-0.564342
H	-1.825625	1.406970	-0.043562
O	1.416856	-1.705090	-1.305106
H	0.789458	-2.311478	-0.853007
O	-0.062975	0.263903	-2.299158
H	-0.047667	0.245897	-3.261117
H	0.460942	-0.524195	-1.995038
O	-0.388041	-3.301985	-0.008376
H	-0.901662	-2.594220	0.438892
H	-0.974170	-3.629274	-0.697343
O	0.089815	0.488161	2.548483
H	0.891963	0.348352	2.012702
H	-0.544229	-0.159357	2.188023

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	0.962395
O1	H2	0.981930
H4	O15	0.975638
H5	O13	0.993358
H6	O17	0.974021
O7	H8	0.962153
O7	H11	0.983784
O9	H10	0.970517
O9	H12	0.979916
O13	H14	0.962538
O15	H16	0.980320
O17	H18	0.982715
O19	H21	0.994020
O19	H20	0.962249
O22	H23	0.982235
O22	H24	0.961946
O25	H26	0.974705
O25	H27	0.975306

Solvation input


CPCM Dielectric	-0.07423774Eh
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	-686.59795403	Eh
Nuclear Repulsion	614.56465467	Eh
Electronic Energy	-1301.16260869	Eh
One Electron Energy	-2171.37306327	Eh
Two Electron Energy	870.21045458	Eh
Potential Energy	-1368.86004507	Eh
Kinetic Energy	682.26209104	Eh
Virial Ratio	2.00635513

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02202	0.20543	1.22745
y	-0.06287	-0.07648	-0.13935
z	-2.05154	-0.27661	-2.32815
μ [Debye]			6.69913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59795403	Eh
Dispersion correction	-0.010742	Eh
Final Single Point Energy	-686.52519474	Eh
CPCM Dielectric	-0.07423774	Eh
Nuclear Repulsion	614.56465467	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF91_orca
O	2.209902	0.136298	0.721955
H	1.998802	0.912179	0.158305
H	3.127275	0.253250	0.988260
H	-1.551409	0.499197	-1.256060
H	-1.935319	-0.569324	0.526919
H	1.800429	-1.175612	-0.581105
O	1.309033	2.141447	-0.904265
H	1.913615	2.657465	-1.446535
O	-0.850363	2.579502	0.948587
H	-0.115797	2.639918	0.317228
H	0.829803	1.544890	-1.522691
H	-0.539538	1.909463	1.592483
O	-1.675792	-1.244617	1.207506
H	-2.489482	-1.477702	1.666040
O	-2.217000	0.672598	-0.564134
H	-1.826616	1.407528	-0.045999
O	1.418481	-1.704692	-1.304178
H	0.787538	-2.312802	-0.858956
O	-0.063035	0.263130	-2.299215
H	-0.049398	0.247649	-3.261231
H	0.467968	-0.521464	-1.998329
O	-0.388212	-3.303054	-0.010862
H	-0.897230	-2.595997	0.442920
H	-0.978608	-3.623826	-0.699238
O	0.088691	0.491092	2.547481
H	0.893003	0.348218	2.015690
H	-0.542714	-0.160661	2.190042

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	0.962377
O1	H2	0.981965
H4	O15	0.975623
H5	O13	0.993264
H6	O17	0.973984
O7	H8	0.962211
O7	H11	0.983866
O9	H10	0.970490
O9	H12	0.979881
O13	H14	0.962639
O15	H16	0.980299
O17	H18	0.982909
O19	H21	0.994024
O19	H20	0.962237
O22	H23	0.982317
O22	H24	0.961937
O25	H26	0.974747
O25	H27	0.975303

Solvation input


CPCM Dielectric	-0.07412660Eh
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	-686.59795195	Eh
Nuclear Repulsion	614.52845611	Eh
Electronic Energy	-1301.12640806	Eh
One Electron Energy	-2171.30657496	Eh
Two Electron Energy	870.18016690	Eh
Potential Energy	-1368.85873630	Eh
Kinetic Energy	682.26078435	Eh
Virial Ratio	2.00635705

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02290	0.20588	1.22878
y	-0.06745	-0.07632	-0.14378
z	-2.04595	-0.27541	-2.32136
μ [Debye]			6.68607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59795195	Eh
Dispersion correction	-0.01073992	Eh
Final Single Point Energy	-686.52520195	Eh
CPCM Dielectric	-0.0741266	Eh
Nuclear Repulsion	614.52845611	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF91_orca
O	2.209902	0.136298	0.721955
H	1.998802	0.912179	0.158305
H	3.127275	0.253250	0.988260
H	-1.551409	0.499197	-1.256060
H	-1.935319	-0.569324	0.526919
H	1.800429	-1.175612	-0.581105
O	1.309033	2.141447	-0.904265
H	1.913615	2.657465	-1.446535
O	-0.850363	2.579502	0.948587
H	-0.115797	2.639918	0.317228
H	0.829803	1.544890	-1.522691
H	-0.539538	1.909463	1.592483
O	-1.675792	-1.244617	1.207506
H	-2.489482	-1.477702	1.666040
O	-2.217000	0.672598	-0.564134
H	-1.826616	1.407528	-0.045999
O	1.418481	-1.704692	-1.304178
H	0.787538	-2.312802	-0.858956
O	-0.063035	0.263130	-2.299215
H	-0.049398	0.247649	-3.261231
H	0.467968	-0.521464	-1.998329
O	-0.388212	-3.303054	-0.010862
H	-0.897230	-2.595997	0.442920
H	-0.978608	-3.623826	-0.699238
O	0.088691	0.491092	2.547481
H	0.893003	0.348218	2.015690
H	-0.542714	-0.160661	2.190042

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	0.962377
O1	H2	0.981965
H4	O15	0.975623
H5	O13	0.993264
H6	O17	0.973984
O7	H8	0.962211
O7	H11	0.983866
O9	H10	0.970490
O9	H12	0.979881
O13	H14	0.962639
O15	H16	0.980299
O17	H18	0.982909
O19	H21	0.994024
O19	H20	0.962237
O22	H23	0.982317
O22	H24	0.961937
O25	H26	0.974747
O25	H27	0.975303

Solvation input


CPCM Dielectric	-0.07412547Eh
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	-686.59794919	Eh
Nuclear Repulsion	614.52845611	Eh
Electronic Energy	-1301.12640530	Eh
One Electron Energy	-2171.30628186	Eh
Two Electron Energy	870.17987656	Eh
Potential Energy	-1368.85848859	Eh
Kinetic Energy	682.26053940	Eh
Virial Ratio	2.00635741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02290	0.20570	1.22860
y	-0.06745	-0.07627	-0.14373
z	-2.04595	-0.27532	-2.32127
μ [Debye]			6.68565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59794919	Eh
Dispersion correction	-0.01073992	Eh
Final Single Point Energy	-686.52519919	Eh
CPCM Dielectric	-0.07412547	Eh
Nuclear Repulsion	614.52845611	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF91_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497309
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 )

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