/7H2O/7H2O-solo/gas CONF39

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF39_orca
O	-0.848076	1.192402	-1.350441
H	-0.415832	1.815670	-0.738834
H	-1.485678	0.697979	-0.785873
H	2.599482	0.579928	0.398553
O	0.190076	0.189519	2.118943
H	0.956170	-0.115953	1.571279
O	-0.867199	-2.640171	-0.761573
H	-0.244466	-2.072585	-1.248467
H	0.411846	0.004950	3.032876
H	-0.330687	-3.117525	-0.128226
O	2.235019	-0.303772	0.491607
H	1.839460	-0.504957	-0.384754
O	0.835604	-0.678927	-1.788250
H	1.166790	-0.663061	-2.688347
H	0.181807	0.092574	-1.694423
O	-2.161228	-0.423423	0.410737
H	-1.554341	-0.288843	1.149770
H	-1.895989	-1.282113	0.035689
O	0.414760	2.593612	0.750752
H	0.266076	1.876894	1.393057
H	-0.081738	3.346689	1.073111

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	0.974352
O1	H3	0.984747
H4	O11	0.960426
O5	H9	0.958395
O5	H6	0.990025
O7	H10	0.957518
O7	H8	0.973147
O11	H12	0.982319
O13	H15	1.015612
O13	H14	0.959224
O16	H17	0.965709
O16	H18	0.973838
O19	H20	0.973831
O19	H21	0.957889

Total SCF energy

	Value	Units
Total Energy	-533.96640276	Eh
Nuclear Repulsion	396.35964167	Eh
Electronic Energy	-930.32604443	Eh
One Electron Energy	-1525.76981292	Eh
Two Electron Energy	595.44376849	Eh
Potential Energy	-1064.74279239	Eh
Kinetic Energy	530.77638962	Eh
Virial Ratio	2.00601009

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.51073	-0.06644	1.44429
y	0.42548	-0.04076	0.38471
z	1.03367	-0.13272	0.90095
μ [Debye]			4.43592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96640276	Eh
Dispersion correction	-0.00761532	Eh
Final Single Point Energy	-533.91530449	Eh
Nuclear Repulsion	396.35964167	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF39_orca
O	-0.847518	1.192750	-1.350141
H	-0.414186	1.816727	-0.740670
H	-1.484207	0.699358	-0.783506
H	2.602372	0.577919	0.399857
O	0.190242	0.189989	2.118480
H	0.956173	-0.115125	1.570295
O	-0.866947	-2.640200	-0.760545
H	-0.244563	-2.072174	-1.247940
H	0.412415	0.004848	3.032253
H	-0.329224	-3.118192	-0.127517
O	2.236003	-0.305128	0.492356
H	1.838445	-0.504311	-0.383640
O	0.836488	-0.677208	-1.788492
H	1.165975	-0.663376	-2.688883
H	0.178787	0.091109	-1.696228
O	-2.163154	-0.423836	0.411684
H	-1.553858	-0.289198	1.148598
H	-1.897008	-1.281271	0.034070
O	0.413215	2.593676	0.750696
H	0.266827	1.876195	1.393008
H	-0.084420	3.346334	1.073453

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	0.973950
O1	H3	0.984827
H4	O11	0.960497
O5	H9	0.958446
O5	H6	0.990077
O7	H10	0.958304
O7	H8	0.973432
O11	H12	0.982393
O13	H15	1.015576
O13	H14	0.958883
O16	H17	0.965614
O16	H18	0.973972
O19	H20	0.974050
O19	H21	0.958283

Total SCF energy

	Value	Units
Total Energy	-533.96639655	Eh
Nuclear Repulsion	396.31348772	Eh
Electronic Energy	-930.27988428	Eh
One Electron Energy	-1525.67578356	Eh
Two Electron Energy	595.39589929	Eh
Potential Energy	-1064.74059426	Eh
Kinetic Energy	530.77419771	Eh
Virial Ratio	2.00601423

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.51229	-0.06630	1.44599
y	0.42347	-0.04072	0.38275
z	1.02803	-0.13185	0.89617
μ [Debye]			4.43215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96639655	Eh
Dispersion correction	-0.00761444	Eh
Final Single Point Energy	-533.91531361	Eh
Nuclear Repulsion	396.31348772	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF39_orca
O	-0.847429	1.192845	-1.350256
H	-0.415558	1.817656	-0.740807
H	-1.484589	0.699436	-0.784217
H	2.605254	0.575232	0.400273
O	0.190744	0.190378	2.117378
H	0.957137	-0.114900	1.569909
O	-0.867034	-2.640141	-0.759975
H	-0.244347	-2.072581	-1.247597
H	0.412202	0.005193	3.031344
H	-0.329162	-3.118310	-0.126798
O	2.236264	-0.306826	0.492124
H	1.838421	-0.504395	-0.384155
O	0.835726	-0.677087	-1.788894
H	1.165278	-0.663774	-2.689144
H	0.182936	0.095128	-1.694822
O	-2.163307	-0.423638	0.411734
H	-1.554404	-0.289220	1.148971
H	-1.897959	-1.281873	0.035333
O	0.412217	2.593962	0.750848
H	0.265993	1.875706	1.392479
H	-0.086528	3.346091	1.073461

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	0.973822
O1	H3	0.984797
H4	O11	0.960529
O5	H9	0.958473
O5	H6	0.990088
O7	H10	0.958574
O7	H8	0.973467
O11	H12	0.982434
O13	H15	1.015530
O13	H14	0.958766
O16	H17	0.965582
O16	H18	0.973989
O19	H20	0.974148
O19	H21	0.958396

Total SCF energy

	Value	Units
Total Energy	-533.96639059	Eh
Nuclear Repulsion	396.30976718	Eh
Electronic Energy	-930.27615777	Eh
One Electron Energy	-1525.67220045	Eh
Two Electron Energy	595.39604268	Eh
Potential Energy	-1064.74019667	Eh
Kinetic Energy	530.77380607	Eh
Virial Ratio	2.00601496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.51516	-0.06721	1.44795
y	0.42484	-0.04135	0.38349
z	1.03072	-0.13257	0.89815
μ [Debye]			4.43927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96639059	Eh
Dispersion correction	-0.00761326	Eh
Final Single Point Energy	-533.91531483	Eh
Nuclear Repulsion	396.30976718	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF39_orca
O	-0.847429	1.192845	-1.350256
H	-0.415558	1.817656	-0.740807
H	-1.484589	0.699436	-0.784217
H	2.605254	0.575232	0.400273
O	0.190744	0.190378	2.117378
H	0.957137	-0.114900	1.569909
O	-0.867034	-2.640141	-0.759975
H	-0.244347	-2.072581	-1.247597
H	0.412202	0.005193	3.031344
H	-0.329162	-3.118310	-0.126798
O	2.236264	-0.306826	0.492124
H	1.838421	-0.504395	-0.384155
O	0.835726	-0.677087	-1.788894
H	1.165278	-0.663774	-2.689144
H	0.182936	0.095128	-1.694822
O	-2.163307	-0.423638	0.411734
H	-1.554404	-0.289220	1.148971
H	-1.897959	-1.281873	0.035333
O	0.412217	2.593962	0.750848
H	0.265993	1.875706	1.392479
H	-0.086528	3.346091	1.073461

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	0.973822
O1	H3	0.984797
H4	O11	0.960529
O5	H9	0.958473
O5	H6	0.990088
O7	H10	0.958574
O7	H8	0.973467
O11	H12	0.982434
O13	H15	1.015530
O13	H14	0.958766
O16	H17	0.965582
O16	H18	0.973989
O19	H20	0.974148
O19	H21	0.958396

Total SCF energy

	Value	Units
Total Energy	-533.96638563	Eh
Nuclear Repulsion	396.30976718	Eh
Electronic Energy	-930.27615281	Eh
One Electron Energy	-1525.67184529	Eh
Two Electron Energy	595.39569247	Eh
Potential Energy	-1064.73987989	Eh
Kinetic Energy	530.77349426	Eh
Virial Ratio	2.00601554

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.51516	-0.06725	1.44791
y	0.42484	-0.04139	0.38345
z	1.03072	-0.13259	0.89813
μ [Debye]			4.43914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96638563	Eh
Dispersion correction	-0.00761326	Eh
Final Single Point Energy	-533.91530988	Eh
Nuclear Repulsion	396.30976718	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/gas CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496257
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