/7H2O/7H2O-solo/water CONF16

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF16_orca
O	-1.686552	1.619660	-0.431632
H	-0.858614	2.108454	-0.201822
H	-2.327700	2.287101	-0.701506
H	0.310203	0.075224	1.618301
O	-1.494097	-0.462618	1.515677
H	-1.290468	-1.189452	0.901999
O	-0.405669	-0.109322	-2.137859
H	0.505236	0.140137	-1.938195
H	-1.732419	0.271931	0.925618
H	-0.943943	0.529794	-1.623729
O	1.236523	0.361018	1.500751
H	1.629736	-0.342933	0.947736
O	-0.521715	-2.246072	-0.485807
H	-0.543231	-1.522465	-1.157173
H	-0.923627	-3.011142	-0.908925
O	2.167689	-1.877339	0.061992
H	2.378318	-2.400155	0.845385
H	1.252229	-2.142843	-0.158578
O	0.710335	2.659389	0.205433
H	0.991795	1.826522	0.663032
H	0.580030	3.294224	0.920635

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	0.988541
O1	H3	0.964044
H4	O11	0.976507
O5	H9	0.971869
O5	H6	0.972807
O7	H8	0.965320
O7	H10	0.981090
O11	H12	0.977747
O13	H14	0.987321
O13	H15	0.962234
O16	H17	0.965094
O16	H18	0.978371
O19	H21	0.965147
O19	H20	0.991102

Solvation input


CPCM Dielectric	-0.05972563Eh
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	-534.00869491	Eh
Nuclear Repulsion	392.66348461	Eh
Electronic Energy	-926.67217952	Eh
One Electron Energy	-1518.13287088	Eh
Two Electron Energy	591.46069136	Eh
Potential Energy	-1064.64095077	Eh
Kinetic Energy	530.63225587	Eh
Virial Ratio	2.00636305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82028	-0.11658	-0.93686
y	0.02910	-0.01958	0.00952
z	-0.26996	-0.25810	-0.52806
μ [Debye]			2.73364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00869491	Eh
Dispersion correction	-0.00762184	Eh
Final Single Point Energy	-533.95716107	Eh
CPCM Dielectric	-0.05972563	Eh
Nuclear Repulsion	392.66348461	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF16_orca
O	-1.687692	1.620250	-0.432991
H	-0.859978	2.107784	-0.201226
H	-2.324940	2.287072	-0.707636
H	0.310854	0.076064	1.621060
O	-1.492726	-0.460832	1.515785
H	-1.286956	-1.186862	0.902427
O	-0.410847	-0.109458	-2.139038
H	0.499504	0.139067	-1.944223
H	-1.730134	0.274155	0.926095
H	-0.944592	0.529862	-1.622054
O	1.237955	0.360071	1.507552
H	1.630577	-0.340819	0.951288
O	-0.522365	-2.244842	-0.487275
H	-0.540389	-1.524450	-1.161535
H	-0.921539	-3.011806	-0.909566
O	2.164160	-1.873304	0.066285
H	2.381922	-2.405183	0.838676
H	1.250533	-2.141290	-0.156448
O	0.709585	2.654433	0.207577
H	0.990479	1.826512	0.669876
H	0.580637	3.292697	0.916704

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	0.988188
O1	H3	0.962375
H4	O11	0.976248
O5	H9	0.971752
O5	H6	0.972455
O7	H8	0.963564
O7	H10	0.980248
O11	H12	0.977153
O13	H14	0.986872
O13	H15	0.962239
O16	H17	0.962758
O16	H18	0.977825
O19	H21	0.962741
O19	H20	0.988977

Solvation input


CPCM Dielectric	-0.05964491Eh
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	-534.00869931	Eh
Nuclear Repulsion	392.77771950	Eh
Electronic Energy	-926.78641881	Eh
One Electron Energy	-1518.35937734	Eh
Two Electron Energy	591.57295852	Eh
Potential Energy	-1064.67194175	Eh
Kinetic Energy	530.66324244	Eh
Virial Ratio	2.00630429

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79920	-0.11785	-0.91705
y	0.02511	-0.01928	0.00583
z	-0.29329	-0.25868	-0.55196
μ [Debye]			2.72065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00869931	Eh
Dispersion correction	-0.00762035	Eh
Final Single Point Energy	-533.95718102	Eh
CPCM Dielectric	-0.05964491	Eh
Nuclear Repulsion	392.7777195	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF16_orca
O	-1.687692	1.620250	-0.432991
H	-0.859978	2.107784	-0.201226
H	-2.324940	2.287072	-0.707636
H	0.310854	0.076064	1.621060
O	-1.492726	-0.460832	1.515785
H	-1.286956	-1.186862	0.902427
O	-0.410847	-0.109458	-2.139038
H	0.499504	0.139067	-1.944223
H	-1.730134	0.274155	0.926095
H	-0.944592	0.529862	-1.622054
O	1.237955	0.360071	1.507552
H	1.630577	-0.340819	0.951288
O	-0.522365	-2.244842	-0.487275
H	-0.540389	-1.524450	-1.161535
H	-0.921539	-3.011806	-0.909566
O	2.164160	-1.873304	0.066285
H	2.381922	-2.405183	0.838676
H	1.250533	-2.141290	-0.156448
O	0.709585	2.654433	0.207577
H	0.990479	1.826512	0.669876
H	0.580637	3.292697	0.916704

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	0.988188
O1	H3	0.962375
H4	O11	0.976248
O5	H9	0.971752
O5	H6	0.972455
O7	H8	0.963564
O7	H10	0.980248
O11	H12	0.977153
O13	H14	0.986872
O13	H15	0.962239
O16	H17	0.962758
O16	H18	0.977825
O19	H21	0.962741
O19	H20	0.988977

Solvation input


CPCM Dielectric	-0.05964838Eh
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	-534.00860644	Eh
Nuclear Repulsion	392.77771950	Eh
Electronic Energy	-926.78632593	Eh
One Electron Energy	-1518.35281091	Eh
Two Electron Energy	591.56648497	Eh
Potential Energy	-1064.66400381	Eh
Kinetic Energy	530.65539738	Eh
Virial Ratio	2.00631900

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79920	-0.11770	-0.91690
y	0.02511	-0.01890	0.00621
z	-0.29329	-0.25826	-0.55154
μ [Debye]			2.71978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00860644	Eh
Dispersion correction	-0.00762035	Eh
Final Single Point Energy	-533.95708814	Eh
CPCM Dielectric	-0.05964838	Eh
Nuclear Repulsion	392.7777195	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496047
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