/7H2O/7H2O-solo/water CONF33

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF33_orca
O	1.148918	1.241683	-1.406863
H	1.500637	1.156118	-0.496384
H	0.730475	0.381339	-1.587441
H	1.501216	1.962438	1.499611
O	-0.095456	-0.701079	1.900138
H	-0.856502	-0.406694	1.334529
O	-1.988385	0.025644	0.157024
H	-1.750276	0.958083	-0.038036
H	-0.439450	-0.785921	2.795006
H	-1.572754	-0.467620	-0.572312
O	1.870494	1.102703	1.271811
H	1.186846	0.463221	1.565288
O	-0.252907	-1.222676	-1.687143
H	0.125696	-1.864270	-1.045129
H	-0.414190	-1.718100	-2.495580
O	0.676057	-2.816775	0.322145
H	0.014245	-3.510466	0.404969
H	0.423256	-2.154964	0.997863
O	-1.089928	2.535002	-0.545278
H	-1.611333	2.787699	-1.315215
H	-0.268402	2.140278	-0.918629

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	0.979796
O1	H3	0.973599
H4	O11	0.963018
O5	H9	0.962455
O5	H6	0.992858
O7	H8	0.981930
O7	H10	0.973648
O11	H12	0.981041
O13	H15	0.961784
O13	H14	0.983446
O16	H18	0.979029
O16	H17	0.962321
O19	H21	0.984938
O19	H20	0.963598

Solvation input


CPCM Dielectric	-0.06208957Eh
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	-534.01063037	Eh
Nuclear Repulsion	393.81397214	Eh
Electronic Energy	-927.82460251	Eh
One Electron Energy	-1520.62385210	Eh
Two Electron Energy	592.79924959	Eh
Potential Energy	-1064.67028232	Eh
Kinetic Energy	530.65965194	Eh
Virial Ratio	2.00631474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63819	-0.01723	-1.65542
y	-1.15520	-0.28532	-1.44053
z	0.08729	0.15562	0.24291
μ [Debye]			5.61187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01063037	Eh
Dispersion correction	-0.00758233	Eh
Final Single Point Energy	-533.95826617	Eh
CPCM Dielectric	-0.06208957	Eh
Nuclear Repulsion	393.81397214	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF33_orca
O	1.148713	1.240289	-1.408782
H	1.500060	1.152478	-0.498566
H	0.731537	0.379686	-1.590689
H	1.508386	1.965285	1.511110
O	-0.094251	-0.701669	1.898115
H	-0.854903	-0.407602	1.332570
O	-1.989450	0.026522	0.157311
H	-1.755644	0.959510	-0.039040
H	-0.438136	-0.785434	2.793091
H	-1.572732	-0.465577	-0.572757
O	1.867263	1.105427	1.269803
H	1.182252	0.469733	1.565282
O	-0.250297	-1.223835	-1.687841
H	0.125619	-1.866966	-1.045460
H	-0.416787	-1.719746	-2.494996
O	0.676616	-2.819152	0.322029
H	0.010602	-3.508774	0.404081
H	0.426656	-2.155696	0.997464
O	-1.090344	2.537604	-0.543875
H	-1.610983	2.779053	-1.316178
H	-0.265920	2.144508	-0.912292

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	0.979617
O1	H3	0.973531
H4	O11	0.962485
O5	H9	0.962422
O5	H6	0.992425
O7	H8	0.981675
O7	H10	0.974071
O11	H12	0.980130
O13	H15	0.961845
O13	H14	0.983658
O16	H18	0.979217
O16	H17	0.962230
O19	H21	0.984850
O19	H20	0.962193

Solvation input


CPCM Dielectric	-0.06210633Eh
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	-534.01057484	Eh
Nuclear Repulsion	393.75282539	Eh
Electronic Energy	-927.76340023	Eh
One Electron Energy	-1520.50461705	Eh
Two Electron Energy	592.74121682	Eh
Potential Energy	-1064.67558075	Eh
Kinetic Energy	530.66500590	Eh
Virial Ratio	2.00630448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63683	-0.01841	-1.65524
y	-1.15691	-0.28531	-1.44222
z	0.09997	0.15765	0.25761
μ [Debye]			5.61858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01057484	Eh
Dispersion correction	-0.00757892	Eh
Final Single Point Energy	-533.95826776	Eh
CPCM Dielectric	-0.06210633	Eh
Nuclear Repulsion	393.75282539	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF33_orca
O	1.148713	1.240289	-1.408782
H	1.500060	1.152478	-0.498566
H	0.731537	0.379686	-1.590689
H	1.508386	1.965285	1.511110
O	-0.094251	-0.701669	1.898115
H	-0.854903	-0.407602	1.332570
O	-1.989450	0.026522	0.157311
H	-1.755644	0.959510	-0.039040
H	-0.438136	-0.785434	2.793091
H	-1.572732	-0.465577	-0.572757
O	1.867263	1.105427	1.269803
H	1.182252	0.469733	1.565282
O	-0.250297	-1.223835	-1.687841
H	0.125619	-1.866966	-1.045460
H	-0.416787	-1.719746	-2.494996
O	0.676616	-2.819152	0.322029
H	0.010602	-3.508774	0.404081
H	0.426656	-2.155696	0.997464
O	-1.090344	2.537604	-0.543875
H	-1.610983	2.779053	-1.316178
H	-0.265920	2.144508	-0.912292

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	0.979617
O1	H3	0.973531
H4	O11	0.962485
O5	H9	0.962422
O5	H6	0.992425
O7	H8	0.981675
O7	H10	0.974071
O11	H12	0.980130
O13	H15	0.961845
O13	H14	0.983658
O16	H18	0.979217
O16	H17	0.962230
O19	H21	0.984850
O19	H20	0.962193

Solvation input


CPCM Dielectric	-0.06210626Eh
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	-534.01055858	Eh
Nuclear Repulsion	393.75282539	Eh
Electronic Energy	-927.76338397	Eh
One Electron Energy	-1520.50366716	Eh
Two Electron Energy	592.74028319	Eh
Potential Energy	-1064.67443982	Eh
Kinetic Energy	530.66388124	Eh
Virial Ratio	2.00630659

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63683	-0.01847	-1.65531
y	-1.15691	-0.28509	-1.44200
z	0.09997	0.15768	0.25765
μ [Debye]			5.61835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01055858	Eh
Dispersion correction	-0.00757892	Eh
Final Single Point Energy	-533.9582515	Eh
CPCM Dielectric	-0.06210626	Eh
Nuclear Repulsion	393.75282539	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF33_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496085
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