/7H2O/7H2O-solo/water CONF69

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF69_orca
O	-0.218782	0.689159	-1.800862
H	0.211670	-0.042180	-2.284104
H	0.436879	0.910380	-1.110962
H	1.488005	-1.006973	0.221038
O	-2.064059	0.284349	2.232742
H	-1.946189	-0.177175	1.375789
O	-1.569645	-0.983328	-0.116568
H	-1.186478	-0.339322	-0.756389
H	-2.867129	0.804137	2.123874
H	-2.300816	-1.404750	-0.577758
O	1.204916	-1.919583	0.039151
H	0.237804	-1.855170	0.080051
O	1.156827	-1.600915	-2.737911
H	2.018469	-1.252082	-2.986709
H	1.246346	-1.810052	-1.786196
O	1.578883	0.904902	0.332686
H	1.040465	1.329127	1.043380
H	2.386020	1.425338	0.267088
O	-0.001744	2.039805	2.182367
H	-0.352468	2.798578	1.702467
H	-0.761315	1.413292	2.229046

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	H2	0.976560
O1	H3	0.977135
H4	O11	0.972666
O5	H6	0.980442
O5	H9	0.962784
O7	H8	0.985359
O7	H10	0.961719
O11	H12	0.970117
O13	H15	0.978526
O13	H14	0.962295
O16	H17	0.987394
O16	H18	0.962615
O19	H21	0.985721
O19	H20	0.963871

Solvation input


CPCM Dielectric	-0.06334674Eh
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	-534.00756666	Eh
Nuclear Repulsion	384.91079556	Eh
Electronic Energy	-918.91836221	Eh
One Electron Energy	-1502.72606281	Eh
Two Electron Energy	583.80770060	Eh
Potential Energy	-1064.67089055	Eh
Kinetic Energy	530.66332390	Eh
Virial Ratio	2.00630200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43410	-0.11000	-0.54410
y	1.63507	0.07093	1.70600
z	-0.60146	0.16412	-0.43733
μ [Debye]			4.68529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00756666	Eh
Dispersion correction	-0.00730971	Eh
Final Single Point Energy	-533.95665939	Eh
CPCM Dielectric	-0.06334674	Eh
Nuclear Repulsion	384.91079556	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF69_orca
O	-0.220064	0.690693	-1.800129
H	0.208539	-0.041975	-2.282584
H	0.435989	0.911385	-1.110633
H	1.488576	-1.005978	0.220844
O	-2.067031	0.285739	2.233861
H	-1.945602	-0.183965	1.380260
O	-1.568656	-0.984068	-0.116313
H	-1.184690	-0.340147	-0.756368
H	-2.864560	0.810217	2.114028
H	-2.301077	-1.404301	-0.577568
O	1.206324	-1.919227	0.040358
H	0.239372	-1.855730	0.081742
O	1.156394	-1.599462	-2.737685
H	2.017708	-1.249410	-2.984359
H	1.245152	-1.809913	-1.785851
O	1.581407	0.903030	0.330602
H	1.040668	1.324668	1.042011
H	2.385864	1.426119	0.265148
O	-0.001807	2.037544	2.179204
H	-0.351865	2.799522	1.706568
H	-0.762981	1.412792	2.229085

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	H2	0.976353
O1	H3	0.976993
H4	O11	0.972762
O5	H6	0.981836
O5	H9	0.962024
O7	H8	0.985766
O7	H10	0.962181
O11	H12	0.969918
O13	H15	0.978854
O13	H14	0.961897
O16	H17	0.988069
O16	H18	0.961799
O19	H21	0.985996
O19	H20	0.962567

Solvation input


CPCM Dielectric	-0.06326420Eh
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	-534.00757363	Eh
Nuclear Repulsion	384.92443039	Eh
Electronic Energy	-918.93200402	Eh
One Electron Energy	-1502.74646018	Eh
Two Electron Energy	583.81445615	Eh
Potential Energy	-1064.67103861	Eh
Kinetic Energy	530.66346498	Eh
Virial Ratio	2.00630175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43453	-0.10993	-0.54446
y	1.63541	0.07272	1.70813
z	-0.59720	0.16365	-0.43355
μ [Debye]			4.68830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00757363	Eh
Dispersion correction	-0.0073113	Eh
Final Single Point Energy	-533.95666979	Eh
CPCM Dielectric	-0.0632642	Eh
Nuclear Repulsion	384.92443039	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF69_orca
O	-0.220064	0.690693	-1.800129
H	0.208539	-0.041975	-2.282584
H	0.435989	0.911385	-1.110633
H	1.488576	-1.005978	0.220844
O	-2.067031	0.285739	2.233861
H	-1.945602	-0.183965	1.380260
O	-1.568656	-0.984068	-0.116313
H	-1.184690	-0.340147	-0.756368
H	-2.864560	0.810217	2.114028
H	-2.301077	-1.404301	-0.577568
O	1.206324	-1.919227	0.040358
H	0.239372	-1.855730	0.081742
O	1.156394	-1.599462	-2.737685
H	2.017708	-1.249410	-2.984359
H	1.245152	-1.809913	-1.785851
O	1.581407	0.903030	0.330602
H	1.040668	1.324668	1.042011
H	2.385864	1.426119	0.265148
O	-0.001807	2.037544	2.179204
H	-0.351865	2.799522	1.706568
H	-0.762981	1.412792	2.229085

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	H2	0.976353
O1	H3	0.976993
H4	O11	0.972762
O5	H6	0.981836
O5	H9	0.962024
O7	H8	0.985766
O7	H10	0.962181
O11	H12	0.969918
O13	H15	0.978854
O13	H14	0.961897
O16	H17	0.988069
O16	H18	0.961799
O19	H21	0.985996
O19	H20	0.962567

Solvation input


CPCM Dielectric	-0.06326532Eh
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	-534.00756557	Eh
Nuclear Repulsion	384.92443039	Eh
Electronic Energy	-918.93199596	Eh
One Electron Energy	-1502.74619730	Eh
Two Electron Energy	583.81420134	Eh
Potential Energy	-1064.67049839	Eh
Kinetic Energy	530.66293282	Eh
Virial Ratio	2.00630274

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43453	-0.10983	-0.54436
y	1.63541	0.07297	1.70838
z	-0.59720	0.16356	-0.43363
μ [Debye]			4.68886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00756557	Eh
Dispersion correction	-0.0073113	Eh
Final Single Point Energy	-533.95666173	Eh
CPCM Dielectric	-0.06326532	Eh
Nuclear Repulsion	384.92443039	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF69_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496145
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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