/7H2O/7H2O-solo/gas CONF2

Title:	/7H2O/7H2O-solo/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496217
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 CONF2_orca
O	-2.373412	-1.209596	-0.103937
H	-1.506122	-1.586982	0.172044
H	-3.000771	-1.932709	-0.095575
H	2.420246	1.997815	-0.119397
O	-1.462517	1.443043	0.753198
H	-1.244492	1.413205	-0.205228
O	-1.029582	0.728621	-1.858039
H	-1.644890	0.008634	-1.666102
H	-2.111957	0.731127	0.825882
H	-0.161817	0.295985	-1.901301
O	2.580436	1.089868	0.150846
H	1.983066	0.936290	0.916431
O	0.100748	-1.992404	0.601340
H	0.619070	-1.733039	-0.177513
H	0.345321	-1.336513	1.269552
O	1.447233	-0.625967	-1.521656
H	1.956672	0.017782	-0.969835
H	2.052812	-0.973922	-2.177933
O	0.656283	0.543830	1.953391
H	-0.168839	0.934851	1.537805
H	0.657116	0.800249	2.876863

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	0.985280
O1	H3	0.957362
H4	O11	0.960760
O5	H9	0.966374
O5	H6	0.983364
O7	H10	0.970599
O7	H8	0.966346
O11	H12	0.983137
O13	H14	0.970845
O13	H15	0.967738
O16	H17	0.989165
O16	H18	0.958383
O19	H21	0.958411
O19	H20	1.003213

Total SCF energy

	Value	Units
Total Energy	-533.97137978	Eh
Nuclear Repulsion	398.00631842	Eh
Electronic Energy	-931.97769820	Eh
One Electron Energy	-1529.11208628	Eh
Two Electron Energy	597.13438808	Eh
Potential Energy	-1064.72726082	Eh
Kinetic Energy	530.75588103	Eh
Virial Ratio	2.00605834

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29719	0.16084	0.45802
y	-0.31798	0.14284	-0.17514
z	0.27918	0.01547	0.29464
μ [Debye]			1.45411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.97137978	Eh
Dispersion correction	-0.00769254	Eh
Final Single Point Energy	-533.91865653	Eh
Nuclear Repulsion	398.00631842	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF2_orca
O	-2.372865	-1.211102	-0.107328
H	-1.507191	-1.587156	0.175537
H	-3.001462	-1.933102	-0.094136
H	2.421633	2.001808	-0.118919
O	-1.462137	1.443706	0.752629
H	-1.246084	1.414042	-0.206172
O	-1.030020	0.730101	-1.860112
H	-1.646057	0.011385	-1.665733
H	-2.111802	0.732231	0.826418
H	-0.163114	0.296103	-1.902940
O	2.580559	1.094226	0.148372
H	1.983487	0.939058	0.913648
O	0.100524	-1.994596	0.600324
H	0.620408	-1.733922	-0.177084
H	0.343635	-1.339402	1.269920
O	1.446240	-0.621831	-1.524401
H	1.962421	0.006858	-0.960528
H	2.051925	-0.974222	-2.178229
O	0.657543	0.545238	1.952734
H	-0.171415	0.930826	1.539972
H	0.658374	0.799920	2.876859

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	0.985302
O1	H3	0.957388
H4	O11	0.959378
O5	H9	0.966285
O5	H6	0.983289
O7	H10	0.970420
O7	H8	0.966353
O11	H12	0.982965
O13	H14	0.970873
O13	H15	0.967854
O16	H17	0.989770
O16	H18	0.958397
O19	H21	0.958577
O19	H20	1.003106

Total SCF energy

	Value	Units
Total Energy	-533.97130173	Eh
Nuclear Repulsion	397.86996739	Eh
Electronic Energy	-931.84126911	Eh
One Electron Energy	-1528.83962128	Eh
Two Electron Energy	596.99835217	Eh
Potential Energy	-1064.72801455	Eh
Kinetic Energy	530.75671282	Eh
Virial Ratio	2.00605661

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29555	0.16137	0.45692
y	-0.33882	0.14789	-0.19093
z	0.31145	0.00829	0.31974
μ [Debye]			1.49829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.97130173	Eh
Dispersion correction	-0.0076863	Eh
Final Single Point Energy	-533.91866665	Eh
Nuclear Repulsion	397.86996739	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF2_orca
O	-2.373733	-1.209869	-0.101492
H	-1.505983	-1.589833	0.169227
H	-3.002171	-1.932090	-0.093838
H	2.426895	2.001243	-0.117883
O	-1.463226	1.442667	0.752762
H	-1.246637	1.414552	-0.205977
O	-1.029897	0.730240	-1.860554
H	-1.646026	0.011303	-1.667426
H	-2.111892	0.730246	0.825492
H	-0.162703	0.296566	-1.901852
O	2.581880	1.093380	0.149311
H	1.983260	0.940351	0.913586
O	0.099853	-1.997167	0.602393
H	0.618881	-1.737077	-0.175746
H	0.343337	-1.341169	1.270998
O	1.447125	-0.625420	-1.520596
H	1.957167	0.017267	-0.967341
H	2.052587	-0.973391	-2.176981
O	0.656690	0.543602	1.952835
H	-0.168451	0.934283	1.537513
H	0.657648	0.800484	2.876406

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	0.985216
O1	H3	0.957390
H4	O11	0.958972
O5	H9	0.966230
O5	H6	0.983301
O7	H10	0.970466
O7	H8	0.966325
O11	H12	0.982792
O13	H14	0.970844
O13	H15	0.967807
O16	H17	0.989586
O16	H18	0.958389
O19	H21	0.958631
O19	H20	1.002986

Total SCF energy

	Value	Units
Total Energy	-533.97129250	Eh
Nuclear Repulsion	397.81781711	Eh
Electronic Energy	-931.78910961	Eh
One Electron Energy	-1528.73519928	Eh
Two Electron Energy	596.94608968	Eh
Potential Energy	-1064.72888973	Eh
Kinetic Energy	530.75759723	Eh
Virial Ratio	2.00605492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29842	0.16120	0.45962
y	-0.31807	0.14330	-0.17477
z	0.28039	0.01499	0.29537
μ [Debye]			1.45803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9712925	Eh
Dispersion correction	-0.00768393	Eh
Final Single Point Energy	-533.91867994	Eh
Nuclear Repulsion	397.81781711	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF2_orca
O	-2.372714	-1.211673	-0.108133
H	-1.508427	-1.588466	0.177724
H	-3.003032	-1.932152	-0.092265
H	2.430259	2.003207	-0.117173
O	-1.463829	1.443138	0.752639
H	-1.246373	1.415317	-0.205784
O	-1.030704	0.730569	-1.861573
H	-1.646544	0.011227	-1.669317
H	-2.111458	0.729718	0.825037
H	-0.163200	0.297413	-1.902131
O	2.582924	1.094415	0.148958
H	1.984581	0.941521	0.913333
O	0.099363	-1.999483	0.601966
H	0.619079	-1.738991	-0.175485
H	0.342865	-1.344165	1.271193
O	1.446895	-0.624838	-1.519717
H	1.956921	0.018734	-0.967581
H	2.052126	-0.972801	-2.176313
O	0.657011	0.543947	1.952046
H	-0.169194	0.933087	1.537711
H	0.658055	0.800441	2.875695

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	0.985231
O1	H3	0.957415
H4	O11	0.959185
O5	H9	0.966247
O5	H6	0.983176
O7	H10	0.970480
O7	H8	0.966268
O11	H12	0.982680
O13	H14	0.970768
O13	H15	0.967781
O16	H17	0.989528
O16	H18	0.958385
O19	H21	0.958602
O19	H20	1.002855

Total SCF energy

	Value	Units
Total Energy	-533.97124362	Eh
Nuclear Repulsion	397.72887360	Eh
Electronic Energy	-931.70011722	Eh
One Electron Energy	-1528.56028036	Eh
Two Electron Energy	596.86016314	Eh
Potential Energy	-1064.72865780	Eh
Kinetic Energy	530.75741418	Eh
Virial Ratio	2.00605518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29779	0.16121	0.45900
y	-0.31468	0.14228	-0.17240
z	0.30154	0.01080	0.31234
μ [Debye]			1.47767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.97124362	Eh
Dispersion correction	-0.00767961	Eh
Final Single Point Energy	-533.91868092	Eh
Nuclear Repulsion	397.7288736	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF2_orca
O	-2.372714	-1.211673	-0.108133
H	-1.508427	-1.588466	0.177724
H	-3.003032	-1.932152	-0.092265
H	2.430259	2.003207	-0.117173
O	-1.463829	1.443138	0.752639
H	-1.246373	1.415317	-0.205784
O	-1.030704	0.730569	-1.861573
H	-1.646544	0.011227	-1.669317
H	-2.111458	0.729718	0.825037
H	-0.163200	0.297413	-1.902131
O	2.582924	1.094415	0.148958
H	1.984581	0.941521	0.913333
O	0.099363	-1.999483	0.601966
H	0.619079	-1.738991	-0.175485
H	0.342865	-1.344165	1.271193
O	1.446895	-0.624838	-1.519717
H	1.956921	0.018734	-0.967581
H	2.052126	-0.972801	-2.176313
O	0.657011	0.543947	1.952046
H	-0.169194	0.933087	1.537711
H	0.658055	0.800441	2.875695

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	0.985231
O1	H3	0.957415
H4	O11	0.959185
O5	H9	0.966247
O5	H6	0.983176
O7	H10	0.970480
O7	H8	0.966268
O11	H12	0.982680
O13	H14	0.970768
O13	H15	0.967781
O16	H17	0.989528
O16	H18	0.958385
O19	H21	0.958602
O19	H20	1.002855

Total SCF energy

	Value	Units
Total Energy	-533.97124071	Eh
Nuclear Repulsion	397.72887360	Eh
Electronic Energy	-931.70011431	Eh
One Electron Energy	-1528.56001767	Eh
Two Electron Energy	596.85990336	Eh
Potential Energy	-1064.72846012	Eh
Kinetic Energy	530.75721941	Eh
Virial Ratio	2.00605554

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29779	0.16120	0.45899
y	-0.31468	0.14226	-0.17242
z	0.30154	0.01058	0.31211
μ [Debye]			1.47735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.97124071	Eh
Dispersion correction	-0.00767961	Eh
Final Single Point Energy	-533.91867801	Eh
Nuclear Repulsion	397.7288736	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