/7H2O/7H2O-solo/gas CONF20

Title:	/7H2O/7H2O-solo/gas CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496219
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF20_orca
O	-1.424611	1.672541	-0.164746
H	-1.396076	1.567260	0.807048
H	-1.729660	0.817320	-0.492423
H	1.462572	-1.122434	-1.478217
O	1.087276	1.696522	-1.028075
H	1.349871	2.581295	-1.283530
O	-1.393229	-1.242226	-0.860725
H	-0.584475	-1.171161	-1.449408
H	0.154337	1.762001	-0.703699
H	-1.991638	-1.862813	-1.279797
O	0.820071	-0.959261	-2.199320
H	0.883364	0.001478	-2.295248
O	2.254769	-0.718124	0.154095
H	2.092455	0.221644	-0.007711
H	1.561666	-0.988320	0.771121
O	-0.259774	-1.436647	1.544736
H	-0.747049	-1.467965	0.686776
H	-0.385083	-2.286809	1.969489
O	-1.074973	1.024975	2.507725
H	-0.297863	1.460622	2.859670
H	-0.799636	0.108292	2.325850

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	0.977897
O1	H3	0.965313
H4	O11	0.979501
O5	H9	0.989890
O5	H6	0.957620
O7	H8	1.002836
O7	H10	0.958563
O11	H12	0.967589
O13	H15	0.966498
O13	H14	0.967311
O16	H18	0.958589
O16	H17	0.987174
O19	H20	0.957890
O19	H21	0.974267

Total SCF energy

	Value	Units
Total Energy	-533.96807996	Eh
Nuclear Repulsion	395.76114764	Eh
Electronic Energy	-929.72922760	Eh
One Electron Energy	-1524.50921748	Eh
Two Electron Energy	594.77998988	Eh
Potential Energy	-1064.72924488	Eh
Kinetic Energy	530.76116492	Eh
Virial Ratio	2.00604211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37146	-0.05871	-0.43017
y	-0.37885	-0.10881	-0.48767
z	0.43494	-0.01541	0.41953
μ [Debye]			1.96701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96807996	Eh
Dispersion correction	-0.00758686	Eh
Final Single Point Energy	-533.91620221	Eh
Nuclear Repulsion	395.76114764	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF20_orca
O	-1.424584	1.671719	-0.164882
H	-1.396807	1.566899	0.806804
H	-1.728933	0.815980	-0.492323
H	1.462358	-1.122276	-1.478644
O	1.087933	1.696800	-1.027426
H	1.350248	2.581413	-1.283383
O	-1.392303	-1.241655	-0.861065
H	-0.583494	-1.172794	-1.449632
H	0.154286	1.762008	-0.705014
H	-1.992373	-1.860946	-1.279839
O	0.820329	-0.959406	-2.200244
H	0.883039	0.001351	-2.296140
O	2.255093	-0.718860	0.153304
H	2.093459	0.221161	-0.009278
H	1.563793	-0.987322	0.773098
O	-0.255398	-1.438173	1.543630
H	-0.754546	-1.462610	0.692248
H	-0.383997	-2.287715	1.968428
O	-1.076380	1.024345	2.508180
H	-0.298882	1.460475	2.860746
H	-0.800531	0.107795	2.325041

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	0.977718
O1	H3	0.965471
H4	O11	0.979507
O5	H9	0.989898
O5	H6	0.957530
O7	H8	1.002659
O7	H10	0.958633
O11	H12	0.967565
O13	H15	0.966495
O13	H14	0.967573
O16	H18	0.958495
O16	H17	0.987217
O19	H20	0.958653
O19	H21	0.974524

Total SCF energy

	Value	Units
Total Energy	-533.96808561	Eh
Nuclear Repulsion	395.73400502	Eh
Electronic Energy	-929.70209064	Eh
One Electron Energy	-1524.45904987	Eh
Two Electron Energy	594.75695923	Eh
Potential Energy	-1064.72700398	Eh
Kinetic Energy	530.75891837	Eh
Virial Ratio	2.00604637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38435	-0.05593	-0.44028
y	-0.37133	-0.11073	-0.48206
z	0.44042	-0.01511	0.42531
μ [Debye]			1.98052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96808561	Eh
Dispersion correction	-0.00758566	Eh
Final Single Point Energy	-533.91619996	Eh
Nuclear Repulsion	395.73400502	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF20_orca
O	-1.424575	1.671479	-0.165413
H	-1.397209	1.566972	0.806280
H	-1.728197	0.815419	-0.492780
H	1.461876	-1.122626	-1.478315
O	1.087932	1.696697	-1.028552
H	1.350309	2.581637	-1.283284
O	-1.393082	-1.240296	-0.860599
H	-0.584415	-1.171167	-1.449382
H	0.155187	1.761960	-0.703617
H	-1.993361	-1.859248	-1.279574
O	0.819924	-0.959822	-2.200036
H	0.883258	0.000804	-2.296682
O	2.255491	-0.718677	0.153220
H	2.093251	0.221254	-0.009343
H	1.563459	-0.988057	0.771846
O	-0.257459	-1.437690	1.545346
H	-0.748295	-1.466623	0.689541
H	-0.383114	-2.288034	1.969373
O	-1.077406	1.024740	2.508308
H	-0.300180	1.461276	2.861137
H	-0.801086	0.108191	2.326134

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	0.977680
O1	H3	0.965502
H4	O11	0.979535
O5	H9	0.989876
O5	H6	0.957522
O7	H8	1.002690
O7	H10	0.958633
O11	H12	0.967550
O13	H15	0.966526
O13	H14	0.967584
O16	H18	0.958474
O16	H17	0.986995
O19	H20	0.958714
O19	H21	0.974475

Total SCF energy

	Value	Units
Total Energy	-533.96808465	Eh
Nuclear Repulsion	395.70995692	Eh
Electronic Energy	-929.67804157	Eh
One Electron Energy	-1524.40841181	Eh
Two Electron Energy	594.73037024	Eh
Potential Energy	-1064.72699358	Eh
Kinetic Energy	530.75890893	Eh
Virial Ratio	2.00604639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37470	-0.05758	-0.43228
y	-0.37548	-0.11036	-0.48584
z	0.43848	-0.01551	0.42297
μ [Debye]			1.97184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96808465	Eh
Dispersion correction	-0.00758522	Eh
Final Single Point Energy	-533.91620678	Eh
Nuclear Repulsion	395.70995692	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF20_orca
O	-1.424468	1.670984	-0.165828
H	-1.397479	1.566814	0.805895
H	-1.727112	0.814509	-0.493034
H	1.462268	-1.123038	-1.478918
O	1.089041	1.697057	-1.026315
H	1.350933	2.581499	-1.283435
O	-1.393522	-1.239508	-0.860021
H	-0.585323	-1.169693	-1.449382
H	0.154580	1.761857	-0.706362
H	-1.994564	-1.857280	-1.279567
O	0.819541	-0.960549	-2.200005
H	0.883418	-0.000094	-2.297860
O	2.255531	-0.718646	0.152183
H	2.093865	0.221461	-0.009434
H	1.564066	-0.987958	0.771427
O	-0.256547	-1.437846	1.545905
H	-0.747250	-1.466912	0.690153
H	-0.382072	-2.288304	1.969857
O	-1.078759	1.024328	2.508781
H	-0.302502	1.461431	2.862196
H	-0.801342	0.108078	2.327370

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	0.977663
O1	H3	0.965508
H4	O11	0.979524
O5	H9	0.989842
O5	H6	0.957568
O7	H8	1.002699
O7	H10	0.958599
O11	H12	0.967538
O13	H15	0.966497
O13	H14	0.967500
O16	H18	0.958525
O16	H17	0.986887
O19	H20	0.958403
O19	H21	0.974363

Total SCF energy

	Value	Units
Total Energy	-533.96807522	Eh
Nuclear Repulsion	395.69709987	Eh
Electronic Energy	-929.66517509	Eh
One Electron Energy	-1524.38452270	Eh
Two Electron Energy	594.71934761	Eh
Potential Energy	-1064.72743526	Eh
Kinetic Energy	530.75936004	Eh
Virial Ratio	2.00604552

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37468	-0.05735	-0.43203
y	-0.37395	-0.11137	-0.48532
z	0.43242	-0.01418	0.41824
μ [Debye]			1.96412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96807522	Eh
Dispersion correction	-0.00758419	Eh
Final Single Point Energy	-533.91620751	Eh
Nuclear Repulsion	395.69709987	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF20_orca
O	-1.424468	1.670984	-0.165828
H	-1.397479	1.566814	0.805895
H	-1.727112	0.814509	-0.493034
H	1.462268	-1.123038	-1.478918
O	1.089041	1.697057	-1.026315
H	1.350933	2.581499	-1.283435
O	-1.393522	-1.239508	-0.860021
H	-0.585323	-1.169693	-1.449382
H	0.154580	1.761857	-0.706362
H	-1.994564	-1.857280	-1.279567
O	0.819541	-0.960549	-2.200005
H	0.883418	-0.000094	-2.297860
O	2.255531	-0.718646	0.152183
H	2.093865	0.221461	-0.009434
H	1.564066	-0.987958	0.771427
O	-0.256547	-1.437846	1.545905
H	-0.747250	-1.466912	0.690153
H	-0.382072	-2.288304	1.969857
O	-1.078759	1.024328	2.508781
H	-0.302502	1.461431	2.862196
H	-0.801342	0.108078	2.327370

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	0.977663
O1	H3	0.965508
H4	O11	0.979524
O5	H9	0.989842
O5	H6	0.957568
O7	H8	1.002699
O7	H10	0.958599
O11	H12	0.967538
O13	H15	0.966497
O13	H14	0.967500
O16	H18	0.958525
O16	H17	0.986887
O19	H20	0.958403
O19	H21	0.974363

Total SCF energy

	Value	Units
Total Energy	-533.96807787	Eh
Nuclear Repulsion	395.69709987	Eh
Electronic Energy	-929.66517774	Eh
One Electron Energy	-1524.38460514	Eh
Two Electron Energy	594.71942740	Eh
Potential Energy	-1064.72759812	Eh
Kinetic Energy	530.75952025	Eh
Virial Ratio	2.00604522

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37468	-0.05734	-0.43202
y	-0.37395	-0.11139	-0.48534
z	0.43242	-0.01412	0.41829
μ [Debye]			1.96422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96807787	Eh
Dispersion correction	-0.00758419	Eh
Final Single Point Energy	-533.91621016	Eh
Nuclear Repulsion	395.69709987	Eh

Report data

This HTML file

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

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