/7H2O/7H2O-solo/gas CONF17

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF17_orca
O	-1.176000	0.834093	-2.489359
H	-0.795708	1.695548	-2.667968
H	-1.551154	0.895184	-1.592290
H	3.073828	0.603639	-0.447541
O	-0.998975	-1.801919	0.413313
H	-1.466198	-0.943974	0.355239
O	-1.894911	0.780353	0.192872
H	-1.115828	1.183838	0.693742
H	-1.671107	-2.482667	0.467858
H	-2.694087	1.143920	0.578792
O	2.190221	0.449549	-0.111563
H	1.718533	-0.099499	-0.788449
O	0.774491	-1.024141	-1.795226
H	0.246829	-1.556034	-1.183644
H	0.126343	-0.416882	-2.202074
O	0.970341	-0.878429	2.343175
H	0.319048	-1.384839	1.836163
H	1.694336	-0.740502	1.720584
O	0.175467	1.626995	1.465753
H	0.915419	1.572333	0.837176
H	0.364441	0.860352	2.044786

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	0.958451
O1	H3	0.974272
H4	O11	0.957803
O5	H6	0.978642
O5	H9	0.958204
O7	H10	0.959061
O7	H8	1.010268
O11	H12	0.991019
O13	H14	0.967145
O13	H15	0.976926
O16	H18	0.964786
O16	H17	0.968346
O19	H20	0.972433
O19	H21	0.979149

Total SCF energy

	Value	Units
Total Energy	-533.96882459	Eh
Nuclear Repulsion	396.94610388	Eh
Electronic Energy	-930.91492847	Eh
One Electron Energy	-1526.91524786	Eh
Two Electron Energy	596.00031939	Eh
Potential Energy	-1064.72599558	Eh
Kinetic Energy	530.75717099	Eh
Virial Ratio	2.00605108

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76292	-0.08123	-0.84415
y	0.29750	-0.02242	0.27508
z	-0.32092	0.06825	-0.25267
μ [Debye]			2.34632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96882459	Eh
Dispersion correction	-0.00763944	Eh
Final Single Point Energy	-533.91657414	Eh
Nuclear Repulsion	396.94610388	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF17_orca
O	-1.177633	0.833972	-2.490256
H	-0.795744	1.694558	-2.668854
H	-1.550984	0.895291	-1.592540
H	3.072055	0.606120	-0.450201
O	-0.998706	-1.801645	0.415382
H	-1.466127	-0.944315	0.351583
O	-1.894572	0.780772	0.192781
H	-1.116027	1.183675	0.694730
H	-1.670805	-2.482577	0.466934
H	-2.694000	1.143916	0.578495
O	2.190172	0.449470	-0.112304
H	1.718799	-0.101912	-0.787573
O	0.774065	-1.025050	-1.796050
H	0.245069	-1.554050	-1.183145
H	0.128774	-0.413541	-2.200977
O	0.969450	-0.878125	2.344755
H	0.319822	-1.386031	1.837630
H	1.694937	-0.742297	1.723880
O	0.176079	1.626696	1.465367
H	0.915447	1.571040	0.836419
H	0.365257	0.860948	2.045282

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	0.958303
O1	H3	0.974189
H4	O11	0.957304
O5	H6	0.978554
O5	H9	0.958146
O7	H10	0.959028
O7	H8	1.010156
O11	H12	0.991061
O13	H14	0.967125
O13	H15	0.976888
O16	H18	0.964503
O16	H17	0.968071
O19	H20	0.972285
O19	H21	0.979010

Total SCF energy

	Value	Units
Total Energy	-533.96878718	Eh
Nuclear Repulsion	396.91189541	Eh
Electronic Energy	-930.88068260	Eh
One Electron Energy	-1526.84144598	Eh
Two Electron Energy	595.96076339	Eh
Potential Energy	-1064.72873212	Eh
Kinetic Energy	530.75994494	Eh
Virial Ratio	2.00604575

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75848	-0.08214	-0.84062
y	0.29852	-0.02321	0.27531
z	-0.32270	0.07010	-0.25260
μ [Debye]			2.33823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96878718	Eh
Dispersion correction	-0.00763847	Eh
Final Single Point Energy	-533.91657034	Eh
Nuclear Repulsion	396.91189541	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF17_orca
O	-1.177349	0.834236	-2.490602
H	-0.796035	1.694955	-2.669542
H	-1.551313	0.895885	-1.593185
H	3.070898	0.608455	-0.451942
O	-0.998114	-1.801681	0.413592
H	-1.465470	-0.944009	0.355114
O	-1.894199	0.780919	0.192138
H	-1.115582	1.183755	0.694007
H	-1.670286	-2.482475	0.465816
H	-2.693583	1.144068	0.577932
O	2.190521	0.448612	-0.111889
H	1.718160	-0.100755	-0.788011
O	0.773683	-1.024868	-1.795922
H	0.245006	-1.554377	-1.183185
H	0.127952	-0.414420	-2.201569
O	0.969256	-0.878756	2.346573
H	0.319136	-1.385377	1.838890
H	1.695271	-0.743731	1.726317
O	0.176525	1.626198	1.465221
H	0.915770	1.569758	0.836230
H	0.365082	0.860524	2.045355

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	0.958257
O1	H3	0.974170
H4	O11	0.957209
O5	H6	0.978490
O5	H9	0.958135
O7	H10	0.959025
O7	H8	1.010145
O11	H12	0.990994
O13	H14	0.967122
O13	H15	0.976814
O16	H18	0.964389
O16	H17	0.968020
O19	H20	0.972265
O19	H21	0.978962

Total SCF energy

	Value	Units
Total Energy	-533.96877838	Eh
Nuclear Repulsion	396.90269536	Eh
Electronic Energy	-930.87147374	Eh
One Electron Energy	-1526.82374115	Eh
Two Electron Energy	595.95226741	Eh
Potential Energy	-1064.72997198	Eh
Kinetic Energy	530.76119360	Eh
Virial Ratio	2.00604337

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76214	-0.08128	-0.84342
y	0.30209	-0.02437	0.27773
z	-0.32129	0.07016	-0.25113
μ [Debye]			2.34556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96877838	Eh
Dispersion correction	-0.00763784	Eh
Final Single Point Energy	-533.91657341	Eh
Nuclear Repulsion	396.90269536	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF17_orca
O	-1.177349	0.834236	-2.490602
H	-0.796035	1.694955	-2.669542
H	-1.551313	0.895885	-1.593185
H	3.070898	0.608455	-0.451942
O	-0.998114	-1.801681	0.413592
H	-1.465470	-0.944009	0.355114
O	-1.894199	0.780919	0.192138
H	-1.115582	1.183755	0.694007
H	-1.670286	-2.482475	0.465816
H	-2.693583	1.144068	0.577932
O	2.190521	0.448612	-0.111889
H	1.718160	-0.100755	-0.788011
O	0.773683	-1.024868	-1.795922
H	0.245006	-1.554377	-1.183185
H	0.127952	-0.414420	-2.201569
O	0.969256	-0.878756	2.346573
H	0.319136	-1.385377	1.838890
H	1.695271	-0.743731	1.726317
O	0.176525	1.626198	1.465221
H	0.915770	1.569758	0.836230
H	0.365082	0.860524	2.045355

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	0.958257
O1	H3	0.974170
H4	O11	0.957209
O5	H6	0.978490
O5	H9	0.958135
O7	H10	0.959025
O7	H8	1.010145
O11	H12	0.990994
O13	H14	0.967122
O13	H15	0.976814
O16	H18	0.964389
O16	H17	0.968020
O19	H20	0.972265
O19	H21	0.978962

Total SCF energy

	Value	Units
Total Energy	-533.96878273	Eh
Nuclear Repulsion	396.90269536	Eh
Electronic Energy	-930.87147809	Eh
One Electron Energy	-1526.82397325	Eh
Two Electron Energy	595.95249516	Eh
Potential Energy	-1064.73025130	Eh
Kinetic Energy	530.76146857	Eh
Virial Ratio	2.00604285

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76214	-0.08125	-0.84339
y	0.30209	-0.02441	0.27769
z	-0.32129	0.07014	-0.25115
μ [Debye]			2.34548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96878273	Eh
Dispersion correction	-0.00763784	Eh
Final Single Point Energy	-533.91657776	Eh
Nuclear Repulsion	396.90269536	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/gas CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496195
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results