/9H2O/9Agua-solo/basicity/water CONF159

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF159_orca
O	-2.755242	-0.563987	-1.472556
H	-2.928513	0.335441	-1.168011
H	-3.528326	-0.804745	-1.996474
H	2.119314	2.312362	0.512786
H	-0.425394	-2.321588	0.235839
H	-2.458803	-1.615826	-0.082258
O	-1.629427	-0.257546	2.661749
H	-1.921130	-0.954099	2.039938
O	1.189622	1.963750	0.329446
H	1.043515	1.079811	0.900817
H	-1.543917	-0.708337	3.508140
H	1.120609	1.740376	-0.678230
O	0.508583	-2.174731	-0.030780
H	0.954249	-3.020458	0.085237
O	3.577346	2.855660	0.808266
H	3.562943	3.814270	0.709102
O	-2.125439	-2.134272	0.680618
H	-2.686334	-2.914390	0.737647
O	0.884444	-0.075022	1.683486
H	-0.018407	-0.079010	2.087435
H	0.879633	-0.852240	1.082397
O	-0.104776	-0.921988	-2.448131
H	0.213402	-1.436850	-1.682232
H	-1.041389	-0.761966	-2.239289
O	1.040287	1.444784	-2.129885
H	0.437797	2.081250	-2.530362
H	0.609781	0.556335	-2.262847
H	3.754711	2.710593	1.744486

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.964424
O1	H2	0.965267
H4	O9	1.009689
H5	O13	0.982327
H6	O17	0.980764
O7	H11	0.962758
O7	H8	0.978226
O9	H12	1.034442
O9	H10	1.062620
O13	H14	0.962981
O15	H16	0.963833
O15	H28	0.963852
O17	H18	0.962517
O19	H21	0.982547
O19	H20	0.989106
O22	H23	0.976177
O22	H24	0.972865
O25	H26	0.963569
O25	H27	0.996171

Solvation input


CPCM Dielectric	-0.14329905Eh
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	-687.04096246	Eh
Nuclear Repulsion	593.93847393	Eh
Electronic Energy	-1280.97943639	Eh
One Electron Energy	-2117.32428816	Eh
Two Electron Energy	836.34485176	Eh
Potential Energy	-1369.67123989	Eh
Kinetic Energy	682.63027743	Eh
Virial Ratio	2.00646131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.55784	0.31991	-2.23793
y	-0.93273	0.71165	-0.22108
z	0.68706	0.09057	0.77763
μ [Debye]			6.04814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04096246	Eh
Dispersion correction	-0.00982534	Eh
Final Single Point Energy	-686.97446519	Eh
CPCM Dielectric	-0.14329905	Eh
Nuclear Repulsion	593.93847393	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF159_orca
O	-2.756214	-0.563921	-1.472229
H	-2.932711	0.336059	-1.176111
H	-3.525179	-0.809410	-1.998339
H	2.118285	2.314444	0.513283
H	-0.425479	-2.319495	0.238004
H	-2.460286	-1.616094	-0.083831
O	-1.629084	-0.258245	2.664491
H	-1.919922	-0.950246	2.038153
O	1.189855	1.962106	0.330371
H	1.049583	1.075487	0.899091
H	-1.541685	-0.715040	3.507148
H	1.120231	1.740589	-0.677840
O	0.508049	-2.173653	-0.030281
H	0.952789	-3.019640	0.086049
O	3.577671	2.855338	0.807601
H	3.563055	3.814019	0.709617
O	-2.126273	-2.131370	0.680939
H	-2.685472	-2.912572	0.740210
O	0.884791	-0.075807	1.685464
H	-0.019151	-0.076650	2.087011
H	0.879725	-0.853260	1.084674
O	-0.105012	-0.921560	-2.448312
H	0.212844	-1.434986	-1.681454
H	-1.042289	-0.762926	-2.241205
O	1.039465	1.445193	-2.129307
H	0.435608	2.081359	-2.527778
H	0.609338	0.556677	-2.262746
H	3.756605	2.711182	1.743669

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.963516
O1	H2	0.963743
H4	O9	1.009743
H5	O13	0.982202
H6	O17	0.980789
O7	H11	0.962482
O7	H8	0.977625
O9	H12	1.034605
O9	H10	1.062644
O13	H14	0.962819
O15	H16	0.963786
O15	H28	0.963858
O17	H18	0.962545
O19	H21	0.982552
O19	H20	0.989117
O22	H23	0.976069
O22	H24	0.972906
O25	H26	0.963395
O25	H27	0.996130

Solvation input


CPCM Dielectric	-0.14337258Eh
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	-687.04096920	Eh
Nuclear Repulsion	593.95645886	Eh
Electronic Energy	-1280.99742806	Eh
One Electron Energy	-2117.35391907	Eh
Two Electron Energy	836.35649100	Eh
Potential Energy	-1369.68008907	Eh
Kinetic Energy	682.63911987	Eh
Virial Ratio	2.00644828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.55231	0.32064	-2.23167
y	-0.93642	0.71101	-0.22541
z	0.67027	0.08883	0.75910
μ [Debye]			6.01897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0409692	Eh
Dispersion correction	-0.00982564	Eh
Final Single Point Energy	-686.97447898	Eh
CPCM Dielectric	-0.14337258	Eh
Nuclear Repulsion	593.95645886	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF159_orca
O	-2.756214	-0.563921	-1.472229
H	-2.932711	0.336059	-1.176111
H	-3.525179	-0.809410	-1.998339
H	2.118285	2.314444	0.513283
H	-0.425479	-2.319495	0.238004
H	-2.460286	-1.616094	-0.083831
O	-1.629084	-0.258245	2.664491
H	-1.919922	-0.950246	2.038153
O	1.189855	1.962106	0.330371
H	1.049583	1.075487	0.899091
H	-1.541685	-0.715040	3.507148
H	1.120231	1.740589	-0.677840
O	0.508049	-2.173653	-0.030281
H	0.952789	-3.019640	0.086049
O	3.577671	2.855338	0.807601
H	3.563055	3.814019	0.709617
O	-2.126273	-2.131370	0.680939
H	-2.685472	-2.912572	0.740210
O	0.884791	-0.075807	1.685464
H	-0.019151	-0.076650	2.087011
H	0.879725	-0.853260	1.084674
O	-0.105012	-0.921560	-2.448312
H	0.212844	-1.434986	-1.681454
H	-1.042289	-0.762926	-2.241205
O	1.039465	1.445193	-2.129307
H	0.435608	2.081359	-2.527778
H	0.609338	0.556677	-2.262746
H	3.756605	2.711182	1.743669

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.963516
O1	H2	0.963743
H4	O9	1.009743
H5	O13	0.982202
H6	O17	0.980789
O7	H11	0.962482
O7	H8	0.977625
O9	H12	1.034605
O9	H10	1.062644
O13	H14	0.962819
O15	H16	0.963786
O15	H28	0.963858
O17	H18	0.962545
O19	H21	0.982552
O19	H20	0.989117
O22	H23	0.976069
O22	H24	0.972906
O25	H26	0.963395
O25	H27	0.996130

Solvation input


CPCM Dielectric	-0.14337294Eh
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	-687.04094144	Eh
Nuclear Repulsion	593.95645886	Eh
Electronic Energy	-1280.99740030	Eh
One Electron Energy	-2117.35236042	Eh
Two Electron Energy	836.35496012	Eh
Potential Energy	-1369.67834314	Eh
Kinetic Energy	682.63740170	Eh
Virial Ratio	2.00645077

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.55231	0.32046	-2.23185
y	-0.93642	0.71102	-0.22540
z	0.67027	0.08870	0.75897
μ [Debye]			6.01929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04094144	Eh
Dispersion correction	-0.00982564	Eh
Final Single Point Energy	-686.97445121	Eh
CPCM Dielectric	-0.14337294	Eh
Nuclear Repulsion	593.95645886	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/water CONF159_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497378
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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