/7H2O/7H2O-solo/water CONF157

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF157_orca
O	-1.112938	1.379184	0.786051
H	-0.163161	1.669127	0.818084
H	-1.614338	2.078260	1.218791
H	2.981897	-0.281395	-0.535213
O	-1.622046	0.957886	-1.865823
H	-1.205231	1.686558	-2.333875
O	-0.481781	-2.670445	0.255357
H	-0.633734	-2.052865	1.005760
H	-1.498823	1.173965	-0.918026
H	-1.366403	-2.916257	-0.036127
O	2.432035	0.348616	-1.012070
H	1.649551	-0.178260	-1.315068
O	0.306698	-1.047929	-1.831063
H	-0.396986	-0.371146	-1.892629
H	0.042923	-1.623340	-1.082057
O	-0.929222	-0.912395	2.285839
H	-1.031535	-0.075956	1.784336
H	-1.817136	-1.119214	2.594151
O	1.467052	2.000795	0.876865
H	1.844545	1.402527	0.185862
H	1.744330	1.609936	1.712446

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	0.963002
O1	H2	0.993564
H4	O11	0.962629
O5	H6	0.961130
O5	H9	0.979894
O7	H8	0.983666
O7	H10	0.963298
O11	H12	0.990801
O13	H14	0.978262
O13	H15	0.980655
O16	H17	0.980614
O16	H18	0.962404
O19	H21	0.963249
O19	H20	0.988894

Solvation input


CPCM Dielectric	-0.06944108Eh
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	-534.00672966	Eh
Nuclear Repulsion	381.67199953	Eh
Electronic Energy	-915.67872919	Eh
One Electron Energy	-1496.48337220	Eh
Two Electron Energy	580.80464301	Eh
Potential Energy	-1064.69973593	Eh
Kinetic Energy	530.69300627	Eh
Virial Ratio	2.00624414

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31821	-0.12692	-1.44513
y	0.74123	0.22961	0.97085
z	1.84461	0.27658	2.12119
μ [Debye]			6.97509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00672966	Eh
Dispersion correction	-0.00688218	Eh
Final Single Point Energy	-533.95834203	Eh
CPCM Dielectric	-0.06944108	Eh
Nuclear Repulsion	381.67199953	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF157_orca
O	-1.113056	1.380058	0.789125
H	-0.162752	1.668816	0.820045
H	-1.613245	2.081482	1.219130
H	2.981005	-0.282242	-0.532537
O	-1.625532	0.957117	-1.863404
H	-1.198449	1.683047	-2.328038
O	-0.481754	-2.667067	0.253060
H	-0.637718	-2.050618	1.003578
H	-1.501266	1.167415	-0.914177
H	-1.364070	-2.920254	-0.035064
O	2.433566	0.347492	-1.011257
H	1.651555	-0.179589	-1.315562
O	0.307491	-1.045514	-1.833018
H	-0.397434	-0.369447	-1.891815
H	0.043387	-1.623868	-1.086196
O	-0.930636	-0.911794	2.284963
H	-1.033367	-0.074724	1.784834
H	-1.818477	-1.120230	2.591462
O	1.465555	2.000797	0.873389
H	1.843898	1.401562	0.183732
H	1.746982	1.615203	1.709284

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	0.962855
O1	H2	0.993688
H4	O11	0.961991
O5	H6	0.961904
O5	H9	0.980153
O7	H8	0.983672
O7	H10	0.962081
O11	H12	0.990937
O13	H14	0.978490
O13	H15	0.980810
O16	H17	0.980494
O16	H18	0.962106
O19	H21	0.962603
O19	H20	0.988864

Solvation input


CPCM Dielectric	-0.06937324Eh
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	-534.00675685	Eh
Nuclear Repulsion	381.73737403	Eh
Electronic Energy	-915.74413089	Eh
One Electron Energy	-1496.61007036	Eh
Two Electron Energy	580.86593947	Eh
Potential Energy	-1064.70444399	Eh
Kinetic Energy	530.69768713	Eh
Virial Ratio	2.00623532

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30782	-0.12564	-1.43347
y	0.72780	0.22981	0.95761
z	1.85030	0.27633	2.12663
μ [Debye]			6.95839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00675685	Eh
Dispersion correction	-0.00688405	Eh
Final Single Point Energy	-533.9583565	Eh
CPCM Dielectric	-0.06937324	Eh
Nuclear Repulsion	381.73737403	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF157_orca
O	-1.113056	1.380058	0.789125
H	-0.162752	1.668816	0.820045
H	-1.613245	2.081482	1.219130
H	2.981005	-0.282242	-0.532537
O	-1.625532	0.957117	-1.863404
H	-1.198449	1.683047	-2.328038
O	-0.481754	-2.667067	0.253060
H	-0.637718	-2.050618	1.003578
H	-1.501266	1.167415	-0.914177
H	-1.364070	-2.920254	-0.035064
O	2.433566	0.347492	-1.011257
H	1.651555	-0.179589	-1.315562
O	0.307491	-1.045514	-1.833018
H	-0.397434	-0.369447	-1.891815
H	0.043387	-1.623868	-1.086196
O	-0.930636	-0.911794	2.284963
H	-1.033367	-0.074724	1.784834
H	-1.818477	-1.120230	2.591462
O	1.465555	2.000797	0.873389
H	1.843898	1.401562	0.183732
H	1.746982	1.615203	1.709284

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	0.962855
O1	H2	0.993688
H4	O11	0.961991
O5	H6	0.961904
O5	H9	0.980153
O7	H8	0.983672
O7	H10	0.962081
O11	H12	0.990937
O13	H14	0.978490
O13	H15	0.980810
O16	H17	0.980494
O16	H18	0.962106
O19	H21	0.962603
O19	H20	0.988864

Solvation input


CPCM Dielectric	-0.06937439Eh
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	-534.00674552	Eh
Nuclear Repulsion	381.73737403	Eh
Electronic Energy	-915.74411955	Eh
One Electron Energy	-1496.60952120	Eh
Two Electron Energy	580.86540165	Eh
Potential Energy	-1064.70372524	Eh
Kinetic Energy	530.69697972	Eh
Virial Ratio	2.00623664

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30782	-0.12571	-1.43354
y	0.72780	0.22973	0.95752
z	1.85030	0.27646	2.12676
μ [Debye]			6.95868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00674552	Eh
Dispersion correction	-0.00688405	Eh
Final Single Point Energy	-533.95834516	Eh
CPCM Dielectric	-0.06937439	Eh
Nuclear Repulsion	381.73737403	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF157_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496045
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