/8H2O/8h2O-solo/gas CONF4

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF4_orca
O	1.128265	-0.482691	2.027268
H	1.469936	-0.538353	2.921275
H	0.394453	0.208834	2.034978
H	-2.177808	-0.183132	-0.494743
H	1.499017	-0.651552	-1.429643
O	-0.804176	1.209847	1.845276
H	-1.499153	0.651543	1.429732
O	-0.128724	-2.385899	0.592839
H	0.380626	-1.803559	1.199498
H	-0.528761	1.815177	1.138783
H	-0.049763	-3.279259	0.929729
O	-2.369716	-0.505989	0.398357
H	-1.826649	-1.302230	0.484952
O	0.804055	-1.209816	-1.845290
H	0.528614	-1.815234	-1.138912
O	0.128265	2.385957	-0.592552
H	-0.380605	1.803610	-1.199653
H	0.048869	3.279453	-0.928972
O	-1.128484	0.482740	-2.027216
H	-1.469975	0.538686	-2.921277
H	-0.394222	-0.208298	-2.035147
O	2.369581	0.505833	-0.398173
H	1.826744	1.302211	-0.484864
H	2.177437	0.183023	0.494911

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	1.008338
O1	H2	0.958690
H4	O12	0.968862
H5	O14	0.983562
O6	H10	0.970263
O6	H7	0.983551
O8	H11	0.958030
O8	H9	0.983154
O12	H13	0.967688
O14	H15	0.970242
O16	H18	0.958028
O16	H17	0.983183
O19	H20	0.958692
O19	H21	1.008334
O22	H24	0.968878
O22	H23	0.967680

Total SCF energy

	Value	Units
Total Energy	-610.26582845	Eh
Nuclear Repulsion	509.85353550	Eh
Electronic Energy	-1120.11936395	Eh
One Electron Energy	-1857.53010296	Eh
Two Electron Energy	737.41073901	Eh
Potential Energy	-1216.81969269	Eh
Kinetic Energy	606.55386425	Eh
Virial Ratio	2.00611976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00052	-0.00007	0.00045
y	0.00079	-0.00020	0.00059
z	-0.00031	0.00002	-0.00029
μ [Debye]			0.00203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.26582845	Eh
Dispersion correction	-0.00948991	Eh
Final Single Point Energy	-610.20214104	Eh
Nuclear Repulsion	509.8535355	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF4_orca
O	1.129056	-0.481394	2.026321
H	1.469975	-0.538426	2.920496
H	0.391524	0.206577	2.035330
H	-2.177082	-0.180606	-0.492509
H	1.501158	-0.654922	-1.427390
O	-0.803767	1.209521	1.843875
H	-1.501217	0.655068	1.427475
O	-0.127368	-2.385753	0.592749
H	0.379935	-1.802671	1.200408
H	-0.525778	1.814514	1.137863
H	-0.046669	-3.279623	0.928087
O	-2.370761	-0.506598	0.398899
H	-1.827775	-1.302740	0.483785
O	0.803775	-1.209239	-1.844065
H	0.525874	-1.814640	-1.138378
O	0.127656	2.385884	-0.592854
H	-0.380973	1.803025	-1.199600
H	0.045944	3.279924	-0.927496
O	-1.128799	0.482007	-2.026614
H	-1.469586	0.538654	-2.920861
H	-0.392945	-0.207728	-2.034619
O	2.370716	0.506592	-0.398839
H	1.827982	1.302896	-0.483620
H	2.176994	0.180585	0.492559

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	1.008632
O1	H2	0.958659
H4	O12	0.968706
H5	O14	0.983478
O6	H10	0.970437
O6	H7	0.983485
O8	H11	0.958106
O8	H9	0.983153
O12	H13	0.967410
O14	H15	0.970430
O16	H18	0.958107
O16	H17	0.983142
O19	H20	0.958657
O19	H21	1.008603
O22	H24	0.968710
O22	H23	0.967392

Total SCF energy

	Value	Units
Total Energy	-610.26582844	Eh
Nuclear Repulsion	509.89478625	Eh
Electronic Energy	-1120.16061469	Eh
One Electron Energy	-1857.61102403	Eh
Two Electron Energy	737.45040934	Eh
Potential Energy	-1216.82038585	Eh
Kinetic Energy	606.55455741	Eh
Virial Ratio	2.00611861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00304	0.00070	-0.00234
y	-0.00179	0.00042	-0.00137
z	0.00215	-0.00040	0.00176
μ [Debye]			0.00821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.26582844	Eh
Dispersion correction	-0.00949174	Eh
Final Single Point Energy	-610.20213361	Eh
Nuclear Repulsion	509.89478625	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF4_orca
O	1.128026	-0.482069	2.026297
H	1.468866	-0.538143	2.920547
H	0.394187	0.210149	2.032785
H	-2.177310	-0.180569	-0.493276
H	1.500680	-0.654125	-1.428580
O	-0.803261	1.209406	1.843415
H	-1.500884	0.654029	1.428664
O	-0.127942	-2.385782	0.592930
H	0.380601	-1.802803	1.199626
H	-0.526181	1.813402	1.136055
H	-0.044639	-3.280235	0.926128
O	-2.371897	-0.505428	0.398262
H	-1.830140	-1.302195	0.484087
O	0.803020	-1.209514	-1.843277
H	0.525871	-1.813399	-1.135870
O	0.127166	2.385823	-0.592445
H	-0.380185	1.802638	-1.199936
H	0.043833	3.280285	-0.925610
O	-1.128391	0.481864	-2.026034
H	-1.469079	0.538543	-2.920306
H	-0.393195	-0.208881	-2.033412
O	2.371706	0.505254	-0.398090
H	1.830089	1.302085	-0.484161
H	2.176862	0.180560	0.493460

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	1.008825
O1	H2	0.958644
H4	O12	0.968627
H5	O14	0.983443
O6	H10	0.970537
O6	H7	0.983433
O8	H11	0.958127
O8	H9	0.983138
O12	H13	0.967318
O14	H15	0.970522
O16	H18	0.958126
O16	H17	0.983135
O19	H20	0.958647
O19	H21	1.008809
O22	H24	0.968634
O22	H23	0.967314

Total SCF energy

	Value	Units
Total Energy	-610.26583110	Eh
Nuclear Repulsion	509.92768305	Eh
Electronic Energy	-1120.19351414	Eh
One Electron Energy	-1857.67530554	Eh
Two Electron Energy	737.48179139	Eh
Potential Energy	-1216.82089907	Eh
Kinetic Energy	606.55506798	Eh
Virial Ratio	2.00611777

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00210	-0.00039	0.00171
y	0.00186	-0.00044	0.00142
z	-0.00159	0.00023	-0.00137
μ [Debye]			0.00663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.2658311	Eh
Dispersion correction	-0.00949322	Eh
Final Single Point Energy	-610.20213566	Eh
Nuclear Repulsion	509.92768305	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF4_orca
O	1.128026	-0.482069	2.026297
H	1.468866	-0.538143	2.920547
H	0.394187	0.210149	2.032785
H	-2.177310	-0.180569	-0.493276
H	1.500680	-0.654125	-1.428580
O	-0.803261	1.209406	1.843415
H	-1.500884	0.654029	1.428664
O	-0.127942	-2.385782	0.592930
H	0.380601	-1.802803	1.199626
H	-0.526181	1.813402	1.136055
H	-0.044639	-3.280235	0.926128
O	-2.371897	-0.505428	0.398262
H	-1.830140	-1.302195	0.484087
O	0.803020	-1.209514	-1.843277
H	0.525871	-1.813399	-1.135870
O	0.127166	2.385823	-0.592445
H	-0.380185	1.802638	-1.199936
H	0.043833	3.280285	-0.925610
O	-1.128391	0.481864	-2.026034
H	-1.469079	0.538543	-2.920306
H	-0.393195	-0.208881	-2.033412
O	2.371706	0.505254	-0.398090
H	1.830089	1.302085	-0.484161
H	2.176862	0.180560	0.493460

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	1.008825
O1	H2	0.958644
H4	O12	0.968627
H5	O14	0.983443
O6	H10	0.970537
O6	H7	0.983433
O8	H11	0.958127
O8	H9	0.983138
O12	H13	0.967318
O14	H15	0.970522
O16	H18	0.958126
O16	H17	0.983135
O19	H20	0.958647
O19	H21	1.008809
O22	H24	0.968634
O22	H23	0.967314

Total SCF energy

	Value	Units
Total Energy	-610.26583116	Eh
Nuclear Repulsion	509.92768305	Eh
Electronic Energy	-1120.19351420	Eh
One Electron Energy	-1857.67534071	Eh
Two Electron Energy	737.48182650	Eh
Potential Energy	-1216.82090955	Eh
Kinetic Energy	606.55507839	Eh
Virial Ratio	2.00611775

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00210	-0.00044	0.00166
y	0.00186	-0.00047	0.00139
z	-0.00159	0.00026	-0.00133
μ [Debye]			0.00647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.26583116	Eh
Dispersion correction	-0.00949322	Eh
Final Single Point Energy	-610.20213572	Eh
Nuclear Repulsion	509.92768305	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-solo/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495689
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16O8
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