/7H2O/7H2O-solo/water CONF38

Title:	/7H2O/7H2O-solo/water CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496091
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF38_orca
O	-0.749102	1.808199	-0.800504
H	-0.237028	2.048005	0.013871
H	-1.204408	2.608982	-1.077338
H	0.292303	0.925846	-1.931037
O	-0.177430	-1.953121	-1.279306
H	-0.926189	-1.576336	-0.783047
O	-2.029359	-0.402306	0.198914
H	-2.989591	-0.354316	0.162138
H	0.157546	-1.193007	-1.803162
H	-1.704804	0.437038	-0.188121
O	0.839350	0.328734	-2.484346
H	1.702663	0.315935	-2.041590
O	1.655573	-1.797538	0.717816
H	1.032823	-1.916312	-0.043622
H	1.744246	-2.674189	1.121867
O	-0.019610	-0.290729	2.266912
H	0.625817	-0.848382	1.774210
H	-0.833135	-0.374865	1.745313
O	0.589283	2.216493	1.473964
H	1.524064	2.209959	1.244067
H	0.413231	1.311520	1.828315

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	0.961870
O1	H2	0.991430
H4	O11	0.980793
O5	H9	0.982042
O5	H6	0.974105
O7	H8	0.962134
O7	H10	0.979607
O11	H12	0.970312
O13	H15	0.969349
O13	H14	0.990814
O16	H18	0.970035
O16	H17	0.985042
O19	H21	0.987692
O19	H20	0.962658

Solvation input


CPCM Dielectric	-0.06150576Eh
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	-534.01013158	Eh
Nuclear Repulsion	392.35991787	Eh
Electronic Energy	-926.37004945	Eh
One Electron Energy	-1517.56667660	Eh
Two Electron Energy	591.19662715	Eh
Potential Energy	-1064.63609307	Eh
Kinetic Energy	530.62596149	Eh
Virial Ratio	2.00637769

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51596	-0.15078	-0.66674
y	0.91594	0.30025	1.21618
z	-0.13737	-0.09630	-0.23367
μ [Debye]			3.57504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01013158	Eh
Dispersion correction	-0.00746406	Eh
Final Single Point Energy	-533.95788756	Eh
CPCM Dielectric	-0.06150576	Eh
Nuclear Repulsion	392.35991787	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF38_orca
O	-0.749647	1.806869	-0.800852
H	-0.241575	2.048287	0.015392
H	-1.208938	2.605766	-1.078174
H	0.298884	0.934586	-1.932581
O	-0.177271	-1.954965	-1.280332
H	-0.923262	-1.560291	-0.794679
O	-2.030811	-0.401661	0.205828
H	-2.990886	-0.357293	0.166247
H	0.175463	-1.205622	-1.805392
H	-1.707591	0.434181	-0.190546
O	0.839906	0.328728	-2.480376
H	1.699097	0.321260	-2.044918
O	1.658609	-1.803147	0.713159
H	1.012725	-1.921121	-0.024325
H	1.733186	-2.672019	1.120687
O	-0.015698	-0.295701	2.269511
H	0.636745	-0.834750	1.767242
H	-0.827250	-0.376823	1.742924
O	0.589914	2.215830	1.473115
H	1.523412	2.204351	1.239529
H	0.411134	1.313023	1.833693

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	0.962337
O1	H2	0.991299
H4	O11	0.979718
O5	H9	0.980624
O5	H6	0.973719
O7	H8	0.961914
O7	H10	0.979906
O11	H12	0.963270
O13	H15	0.962590
O13	H14	0.987404
O16	H18	0.970820
O16	H17	0.984139
O19	H21	0.988453
O19	H20	0.962347

Solvation input


CPCM Dielectric	-0.06164302Eh
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	-534.01023255	Eh
Nuclear Repulsion	392.35557636	Eh
Electronic Energy	-926.36580891	Eh
One Electron Energy	-1517.50628013	Eh
Two Electron Energy	591.14047122	Eh
Potential Energy	-1064.66407716	Eh
Kinetic Energy	530.65384461	Eh
Virial Ratio	2.00632500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53176	-0.15152	-0.68328
y	0.95025	0.30139	1.25164
z	-0.15399	-0.09300	-0.24700
μ [Debye]			3.67856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01023255	Eh
Dispersion correction	-0.0074644	Eh
Final Single Point Energy	-533.95808959	Eh
CPCM Dielectric	-0.06164302	Eh
Nuclear Repulsion	392.35557636	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF38_orca
O	-0.750704	1.805300	-0.801990
H	-0.241483	2.047069	0.013356
H	-1.212243	2.603450	-1.078080
H	0.300371	0.934068	-1.936012
O	-0.176614	-1.954862	-1.280088
H	-0.922908	-1.560136	-0.795637
O	-2.030245	-0.402701	0.208099
H	-2.990468	-0.361015	0.169401
H	0.174313	-1.205561	-1.804928
H	-1.709497	0.435699	-0.184674
O	0.845560	0.329648	-2.480553
H	1.701839	0.327074	-2.043401
O	1.659522	-1.805457	0.716023
H	1.022620	-1.911694	-0.028404
H	1.715758	-2.677111	1.117424
O	-0.015192	-0.294243	2.270241
H	0.635322	-0.838391	1.773141
H	-0.826534	-0.377064	1.743121
O	0.590389	2.216675	1.471461
H	1.522862	2.204825	1.234134
H	0.413451	1.313893	1.832489

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	0.962438
O1	H2	0.991235
H4	O11	0.979326
O5	H9	0.979826
O5	H6	0.973374
O7	H8	0.961906
O7	H10	0.979829
O11	H12	0.961417
O13	H15	0.961283
O13	H14	0.985445
O16	H18	0.971077
O16	H17	0.983043
O19	H21	0.988263
O19	H20	0.962274

Solvation input


CPCM Dielectric	-0.06167663Eh
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	-534.01019013	Eh
Nuclear Repulsion	392.29783889	Eh
Electronic Energy	-926.30802902	Eh
One Electron Energy	-1517.37781205	Eh
Two Electron Energy	591.06978303	Eh
Potential Energy	-1064.67803954	Eh
Kinetic Energy	530.66784941	Eh
Virial Ratio	2.00629837

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55105	-0.15101	-0.70206
y	0.95421	0.29926	1.25347
z	-0.16186	-0.09005	-0.25190
μ [Debye]			3.70747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01019013	Eh
Dispersion correction	-0.00746265	Eh
Final Single Point Energy	-533.95812166	Eh
CPCM Dielectric	-0.06167663	Eh
Nuclear Repulsion	392.29783889	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF38_orca
O	-0.754394	1.803440	-0.803561
H	-0.245138	2.045965	0.011351
H	-1.220011	2.599889	-1.077604
H	0.304682	0.935826	-1.939319
O	-0.178093	-1.952583	-1.285087
H	-0.921468	-1.555772	-0.798318
O	-2.028382	-0.403668	0.215094
H	-2.988894	-0.367426	0.176733
H	0.175507	-1.202988	-1.806407
H	-1.711932	0.433959	-0.182751
O	0.854751	0.335227	-2.482264
H	1.709742	0.336704	-2.042790
O	1.663486	-1.813309	0.716216
H	1.023769	-1.909821	-0.025946
H	1.691972	-2.685068	1.122137
O	-0.013107	-0.293453	2.272653
H	0.638871	-0.836173	1.777250
H	-0.823378	-0.378253	1.743893
O	0.591335	2.217964	1.468146
H	1.522121	2.202621	1.224206
H	0.414608	1.316305	1.831390

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	0.962408
O1	H2	0.991081
H4	O11	0.978818
O5	H9	0.979132
O5	H6	0.973144
O7	H8	0.961961
O7	H10	0.979816
O11	H12	0.961327
O13	H15	0.962054
O13	H14	0.984559
O16	H18	0.971245
O16	H17	0.982367
O19	H21	0.988012
O19	H20	0.962343

Solvation input


CPCM Dielectric	-0.06197076Eh
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	-534.01009431	Eh
Nuclear Repulsion	392.02270056	Eh
Electronic Energy	-926.03279487	Eh
One Electron Energy	-1516.80656491	Eh
Two Electron Energy	590.77377004	Eh
Potential Energy	-1064.68101638	Eh
Kinetic Energy	530.67092207	Eh
Virial Ratio	2.00629236

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58327	-0.15249	-0.73576
y	0.95599	0.29992	1.25592
z	-0.15696	-0.08621	-0.24317
μ [Debye]			3.75103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01009431	Eh
Dispersion correction	-0.00745677	Eh
Final Single Point Energy	-533.95814486	Eh
CPCM Dielectric	-0.06197076	Eh
Nuclear Repulsion	392.02270056	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF38_orca
O	-0.761835	1.801068	-0.805885
H	-0.251481	2.045418	0.007502
H	-1.231576	2.595666	-1.077897
H	0.311569	0.943416	-1.942115
O	-0.178576	-1.947485	-1.291356
H	-0.920224	-1.548737	-0.803279
O	-2.024920	-0.407096	0.222852
H	-2.985697	-0.375482	0.187397
H	0.179738	-1.198915	-1.810674
H	-1.713203	0.432003	-0.175554
O	0.864158	0.345134	-2.484446
H	1.718826	0.346608	-2.041846
O	1.664384	-1.828147	0.720639
H	1.027852	-1.914220	-0.025492
H	1.666455	-2.699258	1.130978
O	-0.011468	-0.291135	2.275872
H	0.641131	-0.833452	1.781922
H	-0.820744	-0.376420	1.745560
O	0.592998	2.219764	1.461635
H	1.522031	2.200884	1.211062
H	0.416515	1.319641	1.827988

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	0.962306
O1	H2	0.990841
H4	O11	0.978478
O5	H9	0.978998
O5	H6	0.973273
O7	H8	0.961951
O7	H10	0.979787
O11	H12	0.962473
O13	H15	0.962921
O13	H14	0.984527
O16	H18	0.971304
O16	H17	0.981825
O19	H21	0.987716
O19	H20	0.962417

Solvation input


CPCM Dielectric	-0.06224656Eh
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	-534.00999413	Eh
Nuclear Repulsion	391.67313630	Eh
Electronic Energy	-925.68313043	Eh
One Electron Energy	-1516.09704248	Eh
Two Electron Energy	590.41391205	Eh
Potential Energy	-1064.67641575	Eh
Kinetic Energy	530.66642162	Eh
Virial Ratio	2.00630070

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60620	-0.15610	-0.76230
y	0.95967	0.30154	1.26121
z	-0.15238	-0.08314	-0.23552
μ [Debye]			3.79335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00999413	Eh
Dispersion correction	-0.00744688	Eh
Final Single Point Energy	-533.95815926	Eh
CPCM Dielectric	-0.06224656	Eh
Nuclear Repulsion	391.6731363	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF38_orca
O	-0.761835	1.801068	-0.805885
H	-0.251481	2.045418	0.007502
H	-1.231576	2.595666	-1.077897
H	0.311569	0.943416	-1.942115
O	-0.178576	-1.947485	-1.291356
H	-0.920224	-1.548737	-0.803279
O	-2.024920	-0.407096	0.222852
H	-2.985697	-0.375482	0.187397
H	0.179738	-1.198915	-1.810674
H	-1.713203	0.432003	-0.175554
O	0.864158	0.345134	-2.484446
H	1.718826	0.346608	-2.041846
O	1.664384	-1.828147	0.720639
H	1.027852	-1.914220	-0.025492
H	1.666455	-2.699258	1.130978
O	-0.011468	-0.291135	2.275872
H	0.641131	-0.833452	1.781922
H	-0.820744	-0.376420	1.745560
O	0.592998	2.219764	1.461635
H	1.522031	2.200884	1.211062
H	0.416515	1.319641	1.827988

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	0.962306
O1	H2	0.990841
H4	O11	0.978478
O5	H9	0.978998
O5	H6	0.973273
O7	H8	0.961951
O7	H10	0.979787
O11	H12	0.962473
O13	H15	0.962921
O13	H14	0.984527
O16	H18	0.971304
O16	H17	0.981825
O19	H21	0.987716
O19	H20	0.962417

Solvation input


CPCM Dielectric	-0.06224524Eh
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	-534.00998448	Eh
Nuclear Repulsion	391.67313630	Eh
Electronic Energy	-925.68312078	Eh
One Electron Energy	-1516.09655387	Eh
Two Electron Energy	590.41343309	Eh
Potential Energy	-1064.67578860	Eh
Kinetic Energy	530.66580412	Eh
Virial Ratio	2.00630186

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60620	-0.15598	-0.76218
y	0.95967	0.30156	1.26123
z	-0.15238	-0.08323	-0.23561
μ [Debye]			3.79327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00998448	Eh
Dispersion correction	-0.00744688	Eh
Final Single Point Energy	-533.95814962	Eh
CPCM Dielectric	-0.06224524	Eh
Nuclear Repulsion	391.6731363	Eh

Report data

This HTML file

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

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