/7H2O/7H2O-solo/gas CONF4

Title:	/7H2O/7H2O-solo/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496259
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 CONF4_orca
O	-0.876627	1.755616	-0.653332
H	-0.082553	1.723169	-0.036812
H	-1.010473	2.675616	-0.888284
H	3.299889	0.573836	-1.322048
O	-2.579142	0.279748	0.817520
H	-2.901758	-0.398486	0.218091
O	-0.244647	-2.368110	-0.231352
H	-0.241737	-1.887980	0.617890
H	-2.090143	0.914359	0.247405
H	0.531575	-2.930943	-0.208620
O	2.681811	0.080208	-0.780577
H	1.923726	-0.149723	-1.371452
O	0.427106	-0.430841	-2.129009
H	0.095563	-1.158146	-1.568576
H	-0.109095	0.334616	-1.882552
O	-0.468047	-0.759560	2.023004
H	-1.317233	-0.367327	1.694273
H	-0.633523	-1.075909	2.912266
O	1.130595	1.444864	0.959811
H	1.814070	1.000146	0.408258
H	0.786582	0.750394	1.540794

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	0.958915
O1	H2	1.005835
H4	O11	0.958582
O5	H9	0.983302
O5	H6	0.960936
O7	H8	0.975574
O7	H10	0.959072
O11	H12	0.988279
O13	H15	0.966528
O13	H14	0.976206
O16	H17	0.991478
O16	H18	0.958251
O19	H21	0.968594
O19	H20	0.984440

Total SCF energy

	Value	Units
Total Energy	-533.96863084	Eh
Nuclear Repulsion	395.24847187	Eh
Electronic Energy	-929.21710271	Eh
One Electron Energy	-1523.65312960	Eh
Two Electron Energy	594.43602688	Eh
Potential Energy	-1064.74131614	Eh
Kinetic Energy	530.77268530	Eh
Virial Ratio	2.00602131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06426	-0.13537	-0.19963
y	-0.00019	0.00170	0.00151
z	0.29008	0.08849	0.37857
μ [Debye]			1.08785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96863084	Eh
Dispersion correction	-0.00751215	Eh
Final Single Point Energy	-533.91734657	Eh
Nuclear Repulsion	395.24847187	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF4_orca
O	-0.873466	1.755212	-0.655760
H	-0.089040	1.726524	-0.027358
H	-1.010371	2.674961	-0.889212
H	3.302207	0.572448	-1.319190
O	-2.579473	0.280436	0.817363
H	-2.906529	-0.395486	0.218993
O	-0.243387	-2.370551	-0.230704
H	-0.241968	-1.888557	0.617024
H	-2.090044	0.914397	0.246483
H	0.533234	-2.932188	-0.206508
O	2.682827	0.076511	-0.782205
H	1.922688	-0.141216	-1.374823
O	0.426509	-0.434303	-2.130584
H	0.093163	-1.159065	-1.567785
H	-0.106423	0.334485	-1.884975
O	-0.467707	-0.760240	2.023586
H	-1.317487	-0.369961	1.693515
H	-0.633896	-1.077792	2.912570
O	1.132848	1.446413	0.959020
H	1.814036	0.999826	0.406106
H	0.788215	0.753694	1.541139

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	0.958739
O1	H2	1.005503
H4	O11	0.958091
O5	H9	0.983540
O5	H6	0.960147
O7	H8	0.975173
O7	H10	0.958729
O11	H12	0.988136
O13	H15	0.967148
O13	H14	0.976290
O16	H17	0.991661
O16	H18	0.958515
O19	H21	0.968243
O19	H20	0.984465

Total SCF energy

	Value	Units
Total Energy	-533.96856375	Eh
Nuclear Repulsion	395.09141777	Eh
Electronic Energy	-929.05998152	Eh
One Electron Energy	-1523.33729797	Eh
Two Electron Energy	594.27731645	Eh
Potential Energy	-1064.74248573	Eh
Kinetic Energy	530.77392198	Eh
Virial Ratio	2.00601884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08200	-0.13229	-0.21429
y	0.02090	-0.00274	0.01817
z	0.30344	0.08552	0.38896
μ [Debye]			1.12971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96856375	Eh
Dispersion correction	-0.00750558	Eh
Final Single Point Energy	-533.91735188	Eh
Nuclear Repulsion	395.09141777	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF4_orca
O	-0.875182	1.756931	-0.653868
H	-0.081994	1.725509	-0.037526
H	-1.010421	2.676587	-0.888207
H	3.300335	0.572658	-1.321276
O	-2.580931	0.280345	0.818805
H	-2.911602	-0.393489	0.220653
O	-0.242342	-2.371634	-0.231037
H	-0.241705	-1.889387	0.616216
H	-2.091708	0.914258	0.247778
H	0.534819	-2.932245	-0.206727
O	2.682586	0.078247	-0.781419
H	1.924145	-0.147340	-1.373066
O	0.427053	-0.433518	-2.131807
H	0.095319	-1.159883	-1.569917
H	-0.106390	0.334550	-1.884110
O	-0.468099	-0.761516	2.023991
H	-1.317724	-0.370694	1.694308
H	-0.634480	-1.080288	2.912630
O	1.132155	1.448368	0.960483
H	1.814033	1.002252	0.408069
H	0.788072	0.755827	1.542727

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	0.958630
O1	H2	1.004994
H4	O11	0.957863
O5	H9	0.983492
O5	H6	0.959782
O7	H8	0.974885
O7	H10	0.958569
O11	H12	0.988012
O13	H15	0.967390
O13	H14	0.976409
O16	H17	0.991613
O16	H18	0.958633
O19	H21	0.967995
O19	H20	0.984448

Total SCF energy

	Value	Units
Total Energy	-533.96849585	Eh
Nuclear Repulsion	394.94948605	Eh
Electronic Energy	-928.91798190	Eh
One Electron Energy	-1523.05253084	Eh
Two Electron Energy	594.13454893	Eh
Potential Energy	-1064.74276750	Eh
Kinetic Energy	530.77427165	Eh
Virial Ratio	2.00601805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07473	-0.13370	-0.20843
y	0.01154	-0.00048	0.01107
z	0.29237	0.08772	0.38009
μ [Debye]			1.10220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96849585	Eh
Dispersion correction	-0.0074996	Eh
Final Single Point Energy	-533.91735971	Eh
Nuclear Repulsion	394.94948605	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF4_orca
O	-0.873772	1.756781	-0.655605
H	-0.085596	1.727453	-0.033032
H	-1.010579	2.676416	-0.889352
H	3.299924	0.572572	-1.322954
O	-2.581848	0.282114	0.819521
H	-2.916237	-0.390927	0.222313
O	-0.240339	-2.372505	-0.231816
H	-0.241512	-1.890952	0.615796
H	-2.091766	0.914366	0.247734
H	0.537210	-2.932630	-0.206700
O	2.682893	0.078883	-0.781367
H	1.925528	-0.151251	-1.372470
O	0.427617	-0.433165	-2.132527
H	0.096613	-1.160941	-1.572123
H	-0.107934	0.333241	-1.884971
O	-0.468885	-0.762366	2.023692
H	-1.318021	-0.370229	1.694966
H	-0.635446	-1.082388	2.911784
O	1.133450	1.449865	0.960693
H	1.814929	1.002902	0.408848
H	0.789711	0.758304	1.544270

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	0.958688
O1	H2	1.004828
H4	O11	0.958004
O5	H9	0.983292
O5	H6	0.959926
O7	H8	0.974854
O7	H10	0.958621
O11	H12	0.987910
O13	H15	0.967201
O13	H14	0.976358
O16	H17	0.991395
O16	H18	0.958574
O19	H21	0.967975
O19	H20	0.984237

Total SCF energy

	Value	Units
Total Energy	-533.96844771	Eh
Nuclear Repulsion	394.83767529	Eh
Electronic Energy	-928.80612300	Eh
One Electron Energy	-1522.83551138	Eh
Two Electron Energy	594.02938837	Eh
Potential Energy	-1064.74261826	Eh
Kinetic Energy	530.77417055	Eh
Virial Ratio	2.00601815

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08441	-0.13229	-0.21670
y	0.00560	0.00177	0.00737
z	0.29876	0.08583	0.38459
μ [Debye]			1.12220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96844771	Eh
Dispersion correction	-0.00749342	Eh
Final Single Point Energy	-533.9173627	Eh
Nuclear Repulsion	394.83767529	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF4_orca
O	-0.873772	1.756781	-0.655605
H	-0.085596	1.727453	-0.033032
H	-1.010579	2.676416	-0.889352
H	3.299924	0.572572	-1.322954
O	-2.581848	0.282114	0.819521
H	-2.916237	-0.390927	0.222313
O	-0.240339	-2.372505	-0.231816
H	-0.241512	-1.890952	0.615796
H	-2.091766	0.914366	0.247734
H	0.537210	-2.932630	-0.206700
O	2.682893	0.078883	-0.781367
H	1.925528	-0.151251	-1.372470
O	0.427617	-0.433165	-2.132527
H	0.096613	-1.160941	-1.572123
H	-0.107934	0.333241	-1.884971
O	-0.468885	-0.762366	2.023692
H	-1.318021	-0.370229	1.694966
H	-0.635446	-1.082388	2.911784
O	1.133450	1.449865	0.960693
H	1.814929	1.002902	0.408848
H	0.789711	0.758304	1.544270

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	0.958688
O1	H2	1.004828
H4	O11	0.958004
O5	H9	0.983292
O5	H6	0.959926
O7	H8	0.974854
O7	H10	0.958621
O11	H12	0.987910
O13	H15	0.967201
O13	H14	0.976358
O16	H17	0.991395
O16	H18	0.958574
O19	H21	0.967975
O19	H20	0.984237

Total SCF energy

	Value	Units
Total Energy	-533.96845474	Eh
Nuclear Repulsion	394.83767529	Eh
Electronic Energy	-928.80613003	Eh
One Electron Energy	-1522.83580103	Eh
Two Electron Energy	594.02967100	Eh
Potential Energy	-1064.74304777	Eh
Kinetic Energy	530.77459304	Eh
Virial Ratio	2.00601736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08441	-0.13225	-0.21666
y	0.00560	0.00184	0.00744
z	0.29876	0.08576	0.38452
μ [Debye]			1.12199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96845474	Eh
Dispersion correction	-0.00749342	Eh
Final Single Point Energy	-533.91736973	Eh
Nuclear Repulsion	394.83767529	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