/7H2O/7H2O-solo/gas CONF55

Title:	/7H2O/7H2O-solo/gas CONF55_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496289
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF55_orca
O	0.427834	1.042115	1.534004
H	-0.257582	0.359861	1.571641
H	0.226721	1.518202	0.711210
H	1.944308	0.335707	1.391994
O	-3.016538	1.114088	-0.483617
H	-2.715003	0.383992	0.094744
O	-1.649713	-0.883082	0.774474
H	-1.101600	-1.068259	-0.042409
H	-3.393990	0.680946	-1.251694
H	-1.934178	-1.727784	1.126158
O	2.792156	-0.158953	1.269950
H	3.032268	-0.481891	2.139396
O	-0.202921	-1.065800	-1.380422
H	0.686441	-1.429257	-1.154473
H	-0.068029	-0.125501	-1.552445
O	2.200362	-1.951310	-0.599327
H	2.892433	-1.894001	-1.259442
H	2.469836	-1.334823	0.124054
O	-0.495745	1.905220	-1.020243
H	-0.405369	2.778650	-1.403266
H	-1.457236	1.754103	-0.873342

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	0.971646
O1	H2	0.967823
H4	O11	0.989156
O5	H9	0.959179
O5	H6	0.979012
O7	H10	0.958188
O7	H8	1.001008
O11	H12	0.958060
O13	H14	0.986975
O13	H15	0.965376
O16	H18	0.987903
O16	H17	0.958122
O19	H21	0.984318
O19	H20	0.957995

Total SCF energy

	Value	Units
Total Energy	-533.96619401	Eh
Nuclear Repulsion	386.16973901	Eh
Electronic Energy	-920.13593302	Eh
One Electron Energy	-1505.66994420	Eh
Two Electron Energy	585.53401117	Eh
Potential Energy	-1064.74714186	Eh
Kinetic Energy	530.78094785	Eh
Virial Ratio	2.00600106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15969	-0.07027	-0.22996
y	-0.21193	0.07906	-0.13286
z	-0.47237	0.06594	-0.40643
μ [Debye]			1.23407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96619401	Eh
Dispersion correction	-0.00721206	Eh
Final Single Point Energy	-533.91574686	Eh
Nuclear Repulsion	386.16973901	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF55_orca
O	0.427649	1.042619	1.534228
H	-0.257646	0.360261	1.572081
H	0.226332	1.518382	0.711348
H	1.943662	0.335793	1.393183
O	-3.015878	1.114062	-0.482671
H	-2.715964	0.382821	0.095036
O	-1.648871	-0.883036	0.773816
H	-1.101167	-1.068534	-0.043296
H	-3.394844	0.682310	-1.250838
H	-1.933643	-1.727620	1.125732
O	2.791526	-0.158399	1.269452
H	3.033212	-0.481310	2.138472
O	-0.202926	-1.066330	-1.381494
H	0.685985	-1.430303	-1.154353
H	-0.067346	-0.126189	-1.553330
O	2.199934	-1.951246	-0.599017
H	2.892657	-1.895106	-1.258559
H	2.469509	-1.334668	0.124257
O	-0.495501	1.905408	-1.020585
H	-0.405210	2.779594	-1.401655
H	-1.457008	1.753720	-0.874867

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	0.971602
O1	H2	0.967819
H4	O11	0.989145
O5	H9	0.959221
O5	H6	0.978983
O7	H10	0.958260
O7	H8	1.001030
O11	H12	0.958060
O13	H14	0.987032
O13	H15	0.965285
O16	H18	0.987909
O16	H17	0.958130
O19	H21	0.984245
O19	H20	0.957898

Total SCF energy

	Value	Units
Total Energy	-533.96619709	Eh
Nuclear Repulsion	386.17825213	Eh
Electronic Energy	-920.14444922	Eh
One Electron Energy	-1505.69027698	Eh
Two Electron Energy	585.54582776	Eh
Potential Energy	-1064.74784708	Eh
Kinetic Energy	530.78164999	Eh
Virial Ratio	2.00599973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16093	-0.07004	-0.23097
y	-0.21392	0.07930	-0.13462
z	-0.46966	0.06580	-0.40385
μ [Debye]			1.23104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96619709	Eh
Dispersion correction	-0.00721135	Eh
Final Single Point Energy	-533.91575739	Eh
Nuclear Repulsion	386.17825213	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF55_orca
O	0.427706	1.042668	1.534380
H	-0.257568	0.360291	1.572090
H	0.226280	1.518591	0.711614
H	1.943837	0.336412	1.392027
O	-3.016448	1.114243	-0.482567
H	-2.715201	0.383731	0.095409
O	-1.648762	-0.883191	0.773490
H	-1.100681	-1.068505	-0.043427
H	-3.394295	0.681594	-1.250757
H	-1.933479	-1.727859	1.125235
O	2.791497	-0.158475	1.269448
H	3.032061	-0.481119	2.138865
O	-0.202750	-1.066782	-1.381730
H	0.686475	-1.430120	-1.154827
H	-0.067750	-0.126675	-1.554155
O	2.199887	-1.951699	-0.598619
H	2.892389	-1.895241	-1.258361
H	2.469319	-1.334840	0.124485
O	-0.495689	1.905316	-1.020573
H	-0.405307	2.779306	-1.402067
H	-1.457057	1.754583	-0.873021

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	0.971606
O1	H2	0.967812
H4	O11	0.989175
O5	H9	0.959202
O5	H6	0.979007
O7	H10	0.958255
O7	H8	1.001043
O11	H12	0.958048
O13	H14	0.987026
O13	H15	0.965275
O16	H18	0.987921
O16	H17	0.958126
O19	H21	0.984236
O19	H20	0.957896

Total SCF energy

	Value	Units
Total Energy	-533.96618630	Eh
Nuclear Repulsion	386.16531532	Eh
Electronic Energy	-920.13150162	Eh
One Electron Energy	-1505.66190167	Eh
Two Electron Energy	585.53040005	Eh
Potential Energy	-1064.74771316	Eh
Kinetic Energy	530.78152687	Eh
Virial Ratio	2.00599994

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15970	-0.06970	-0.22940
y	-0.21143	0.07903	-0.13240
z	-0.46991	0.06570	-0.40420
μ [Debye]			1.22833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9661863	Eh
Dispersion correction	-0.00721129	Eh
Final Single Point Energy	-533.91575415	Eh
Nuclear Repulsion	386.16531532	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF55_orca
O	0.427422	1.042929	1.534992
H	-0.257674	0.360329	1.571976
H	0.226745	1.518661	0.711901
H	1.943409	0.336529	1.391796
O	-3.016547	1.114592	-0.482059
H	-2.713930	0.384030	0.095172
O	-1.648234	-0.883581	0.773404
H	-1.101109	-1.068522	-0.044272
H	-3.395304	0.682073	-1.249844
H	-1.933025	-1.728347	1.124721
O	2.791279	-0.158076	1.269238
H	3.032178	-0.480400	2.138682
O	-0.202483	-1.067258	-1.382082
H	0.686795	-1.430534	-1.155310
H	-0.067485	-0.127130	-1.554543
O	2.199676	-1.952253	-0.598006
H	2.892018	-1.895777	-1.257910
H	2.468900	-1.334809	0.124708
O	-0.495479	1.906265	-1.019168
H	-0.405682	2.779766	-1.402044
H	-1.457004	1.753746	-0.874416

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	0.971633
O1	H2	0.967816
H4	O11	0.989211
O5	H9	0.959178
O5	H6	0.979027
O7	H10	0.958206
O7	H8	1.001071
O11	H12	0.958049
O13	H14	0.987021
O13	H15	0.965302
O16	H18	0.987944
O16	H17	0.958123
O19	H21	0.984249
O19	H20	0.957947

Total SCF energy

	Value	Units
Total Energy	-533.96616741	Eh
Nuclear Repulsion	386.14987493	Eh
Electronic Energy	-920.11604234	Eh
One Electron Energy	-1505.62947317	Eh
Two Electron Energy	585.51343083	Eh
Potential Energy	-1064.74720471	Eh
Kinetic Energy	530.78103731	Eh
Virial Ratio	2.00600084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16018	-0.06968	-0.22986
y	-0.21277	0.07874	-0.13403
z	-0.47613	0.06622	-0.40991
μ [Debye]			1.24216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96616741	Eh
Dispersion correction	-0.00721086	Eh
Final Single Point Energy	-533.91574405	Eh
Nuclear Repulsion	386.14987493	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF55_orca
O	0.427225	1.043236	1.534710
H	-0.257840	0.360617	1.572150
H	0.226276	1.518656	0.711491
H	1.942961	0.336580	1.392187
O	-3.016240	1.114620	-0.481768
H	-2.714401	0.383450	0.095087
O	-1.648151	-0.883697	0.772901
H	-1.100353	-1.068660	-0.044323
H	-3.395813	0.682892	-1.249600
H	-1.932629	-1.728482	1.124399
O	2.790986	-0.157590	1.268866
H	3.032804	-0.479785	2.138111
O	-0.202433	-1.067398	-1.382642
H	0.686586	-1.431136	-1.155474
H	-0.066900	-0.127284	-1.554799
O	2.199304	-1.952309	-0.597738
H	2.892056	-1.896517	-1.257272
H	2.468520	-1.334792	0.124939
O	-0.495407	1.905472	-1.020538
H	-0.405382	2.780192	-1.400637
H	-1.456703	1.754170	-0.873116

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	0.971645
O1	H2	0.967825
H4	O11	0.989221
O5	H9	0.959182
O5	H6	0.979019
O7	H10	0.958196
O7	H8	1.001074
O11	H12	0.958057
O13	H14	0.987049
O13	H15	0.965309
O16	H18	0.987961
O16	H17	0.958125
O19	H21	0.984233
O19	H20	0.957974

Total SCF energy

	Value	Units
Total Energy	-533.96618318	Eh
Nuclear Repulsion	386.16077349	Eh
Electronic Energy	-920.12695667	Eh
One Electron Energy	-1505.65279279	Eh
Two Electron Energy	585.52583612	Eh
Potential Energy	-1064.74744632	Eh
Kinetic Energy	530.78126314	Eh
Virial Ratio	2.00600044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15930	-0.06967	-0.22897
y	-0.21206	0.07888	-0.13318
z	-0.46982	0.06604	-0.40377
μ [Debye]			1.22745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96618318	Eh
Dispersion correction	-0.007211	Eh
Final Single Point Energy	-533.91575783	Eh
Nuclear Repulsion	386.16077349	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF55_orca
O	0.427540	1.042838	1.534683
H	-0.257579	0.360283	1.572279
H	0.225320	1.519516	0.712518
H	1.943617	0.337435	1.391290
O	-3.016158	1.114443	-0.481567
H	-2.715450	0.383556	0.096213
O	-1.647977	-0.883411	0.772385
H	-1.099796	-1.068953	-0.044407
H	-3.394885	0.682334	-1.249611
H	-1.932941	-1.728010	1.124095
O	2.791109	-0.157819	1.268759
H	3.031852	-0.479981	2.138308
O	-0.202422	-1.067547	-1.382928
H	0.686568	-1.430894	-1.154979
H	-0.067069	-0.127624	-1.555981
O	2.199304	-1.952327	-0.597771
H	2.892198	-1.896868	-1.257185
H	2.468758	-1.335021	0.124983
O	-0.495478	1.905947	-1.019255
H	-0.405045	2.779679	-1.401361
H	-1.456998	1.754658	-0.873532

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	0.971633
O1	H2	0.967824
H4	O11	0.989208
O5	H9	0.959189
O5	H6	0.979005
O7	H10	0.958255
O7	H8	1.001038
O11	H12	0.958051
O13	H14	0.987059
O13	H15	0.965258
O16	H18	0.987950
O16	H17	0.958126
O19	H21	0.984197
O19	H20	0.957910

Total SCF energy

	Value	Units
Total Energy	-533.96618245	Eh
Nuclear Repulsion	386.17046623	Eh
Electronic Energy	-920.13664869	Eh
One Electron Energy	-1505.67489752	Eh
Two Electron Energy	585.53824883	Eh
Potential Energy	-1064.74802482	Eh
Kinetic Energy	530.78184237	Eh
Virial Ratio	2.00599934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16088	-0.06952	-0.23040
y	-0.21153	0.07879	-0.13274
z	-0.47110	0.06573	-0.40537
μ [Debye]			1.23226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96618245	Eh
Dispersion correction	-0.00721066	Eh
Final Single Point Energy	-533.91575911	Eh
Nuclear Repulsion	386.17046623	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF55_orca
O	0.427540	1.042838	1.534683
H	-0.257579	0.360283	1.572279
H	0.225320	1.519516	0.712518
H	1.943617	0.337435	1.391290
O	-3.016158	1.114443	-0.481567
H	-2.715450	0.383556	0.096213
O	-1.647977	-0.883411	0.772385
H	-1.099796	-1.068953	-0.044407
H	-3.394885	0.682334	-1.249611
H	-1.932941	-1.728010	1.124095
O	2.791109	-0.157819	1.268759
H	3.031852	-0.479981	2.138308
O	-0.202422	-1.067547	-1.382928
H	0.686568	-1.430894	-1.154979
H	-0.067069	-0.127624	-1.555981
O	2.199304	-1.952327	-0.597771
H	2.892198	-1.896868	-1.257185
H	2.468758	-1.335021	0.124983
O	-0.495478	1.905947	-1.019255
H	-0.405045	2.779679	-1.401361
H	-1.456998	1.754658	-0.873532

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	0.971633
O1	H2	0.967824
H4	O11	0.989208
O5	H9	0.959189
O5	H6	0.979005
O7	H10	0.958255
O7	H8	1.001038
O11	H12	0.958051
O13	H14	0.987059
O13	H15	0.965258
O16	H18	0.987950
O16	H17	0.958126
O19	H21	0.984197
O19	H20	0.957910

Total SCF energy

	Value	Units
Total Energy	-533.96617726	Eh
Nuclear Repulsion	386.17046623	Eh
Electronic Energy	-920.13664350	Eh
One Electron Energy	-1505.67463247	Eh
Two Electron Energy	585.53798897	Eh
Potential Energy	-1064.74790785	Eh
Kinetic Energy	530.78173059	Eh
Virial Ratio	2.00599954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16088	-0.06943	-0.23031
y	-0.21153	0.07876	-0.13277
z	-0.47110	0.06568	-0.40543
μ [Debye]			1.23229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96617726	Eh
Dispersion correction	-0.00721066	Eh
Final Single Point Energy	-533.91575393	Eh
Nuclear Repulsion	386.17046623	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

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