/7H2O/7H2O-solo/gas CONF53

Title:	/7H2O/7H2O-solo/gas CONF53_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496285
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF53_orca
O	-0.020072	1.127257	-1.559854
H	-0.850649	0.752419	-1.226541
H	0.589723	0.375044	-1.538849
H	0.878453	2.089086	1.676109
O	0.109630	-0.866034	1.517001
H	-0.793034	-0.715041	1.209919
O	-2.120647	-0.490319	-0.441124
H	-3.065146	-0.397404	-0.572342
H	0.382850	-0.015891	1.938067
H	-1.853902	-1.331645	-0.875008
O	0.818680	1.531225	2.488611
H	1.686489	1.569900	2.893890
O	-1.003756	-2.726358	-1.471050
H	-1.052865	-3.444490	-0.837106
H	-0.098784	-2.364871	-1.374497
O	1.246142	-1.356373	-0.774981
H	2.164419	-1.621919	-0.698521
H	0.912280	-1.168162	0.150565
O	1.000166	2.861647	0.194289
H	0.512997	3.681870	0.109948
H	0.627479	2.253233	-0.490021

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	0.970288
O1	H3	0.968564
H4	O11	0.987391
O5	H9	0.987263
O5	H6	0.965350
O7	H8	0.958086
O7	H10	0.983482
O11	H12	0.958561
O13	H15	0.979270
O13	H14	0.959172
O16	H17	0.958954
O16	H18	1.001760
O19	H21	0.988607
O19	H20	0.957712

Total SCF energy

	Value	Units
Total Energy	-533.96597368	Eh
Nuclear Repulsion	386.05689182	Eh
Electronic Energy	-920.02286551	Eh
One Electron Energy	-1505.46085141	Eh
Two Electron Energy	585.43798590	Eh
Potential Energy	-1064.74255400	Eh
Kinetic Energy	530.77658032	Eh
Virial Ratio	2.00600892

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01662	-0.02787	-0.04449
y	-0.41615	-0.01111	-0.42726
z	0.38274	-0.11833	0.26441
μ [Debye]			1.28214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96597368	Eh
Dispersion correction	-0.00719882	Eh
Final Single Point Energy	-533.91548117	Eh
Nuclear Repulsion	386.05689182	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF53_orca
O	-0.020535	1.128016	-1.557066
H	-0.851862	0.751215	-1.226819
H	0.587935	0.374897	-1.540954
H	0.877161	2.090478	1.675939
O	0.110789	-0.865214	1.516849
H	-0.792400	-0.713371	1.210775
O	-2.119609	-0.491554	-0.438263
H	-3.062944	-0.393989	-0.573563
H	0.385061	-0.016210	1.938782
H	-1.855199	-1.333202	-0.873099
O	0.817757	1.531956	2.488166
H	1.685303	1.570226	2.893023
O	-1.004402	-2.723805	-1.472846
H	-1.054574	-3.443574	-0.840815
H	-0.097854	-2.366439	-1.377531
O	1.247479	-1.358353	-0.772408
H	2.164473	-1.626649	-0.698475
H	0.915258	-1.169971	0.153361
O	0.999538	2.863345	0.194629
H	0.509635	3.681971	0.108805
H	0.629449	2.253401	-0.489983

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	0.970642
O1	H3	0.968341
H4	O11	0.987516
O5	H9	0.986945
O5	H6	0.965654
O7	H8	0.957970
O7	H10	0.983548
O11	H12	0.958128
O13	H15	0.979094
O13	H14	0.959191
O16	H17	0.958294
O16	H18	1.001452
O19	H21	0.988783
O19	H20	0.957872

Total SCF energy

	Value	Units
Total Energy	-533.96597318	Eh
Nuclear Repulsion	386.08303574	Eh
Electronic Energy	-920.04900892	Eh
One Electron Energy	-1505.52188892	Eh
Two Electron Energy	585.47288000	Eh
Potential Energy	-1064.74472837	Eh
Kinetic Energy	530.77875519	Eh
Virial Ratio	2.00600480

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01881	-0.02910	-0.04791
y	-0.42451	-0.01021	-0.43471
z	0.36734	-0.11696	0.25038
μ [Debye]			1.28093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96597318	Eh
Dispersion correction	-0.00719722	Eh
Final Single Point Energy	-533.91549653	Eh
Nuclear Repulsion	386.08303574	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF53_orca
O	-0.021630	1.127857	-1.555260
H	-0.850548	0.748700	-1.220380
H	0.588259	0.376383	-1.539564
H	0.875594	2.092911	1.674433
O	0.114822	-0.864334	1.517712
H	-0.788775	-0.713956	1.211239
O	-2.118655	-0.492418	-0.435084
H	-3.060569	-0.390588	-0.576318
H	0.387559	-0.015095	1.939214
H	-1.854539	-1.333458	-0.871976
O	0.816913	1.534516	2.487053
H	1.684230	1.572908	2.891335
O	-1.007406	-2.720788	-1.478157
H	-1.059051	-3.442485	-0.848442
H	-0.100596	-2.365401	-1.380512
O	1.251094	-1.364963	-0.768584
H	2.166224	-1.637467	-0.696218
H	0.919435	-1.171587	0.156183
O	0.997923	2.865847	0.193143
H	0.504335	3.682547	0.107834
H	0.625848	2.254044	-0.489137

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	0.971087
O1	H3	0.967948
H4	O11	0.987725
O5	H9	0.986538
O5	H6	0.965933
O7	H8	0.957872
O7	H10	0.983860
O11	H12	0.957683
O13	H15	0.978846
O13	H14	0.959195
O16	H17	0.957579
O16	H18	1.001292
O19	H21	0.989065
O19	H20	0.958074

Total SCF energy

	Value	Units
Total Energy	-533.96592258	Eh
Nuclear Repulsion	386.00765115	Eh
Electronic Energy	-919.97357373	Eh
One Electron Energy	-1505.36462014	Eh
Two Electron Energy	585.39104642	Eh
Potential Energy	-1064.74659888	Eh
Kinetic Energy	530.78067630	Eh
Virial Ratio	2.00600106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02390	-0.03021	-0.05411
y	-0.42781	-0.01053	-0.43835
z	0.36295	-0.11711	0.24584
μ [Debye]			1.28483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96592258	Eh
Dispersion correction	-0.00719538	Eh
Final Single Point Energy	-533.91550499	Eh
Nuclear Repulsion	386.00765115	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF53_orca
O	-0.023198	1.126781	-1.550971
H	-0.849078	0.743423	-1.212906
H	0.589859	0.378000	-1.538744
H	0.874476	2.096947	1.673525
O	0.119151	-0.863232	1.519675
H	-0.785045	-0.715485	1.214145
O	-2.116597	-0.492304	-0.432070
H	-3.057462	-0.386552	-0.577803
H	0.390682	-0.012149	1.938242
H	-1.852507	-1.331504	-0.873132
O	0.816413	1.538586	2.486199
H	1.683771	1.578011	2.890583
O	-1.010309	-2.716385	-1.484453
H	-1.064964	-3.441825	-0.859228
H	-0.102849	-2.364051	-1.382332
O	1.254216	-1.370552	-0.765592
H	2.167622	-1.649916	-0.695399
H	0.921876	-1.182875	0.160079
O	0.993698	2.869669	0.192613
H	0.495334	3.683350	0.105661
H	0.625388	2.255238	-0.489568

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	0.971251
O1	H3	0.967813
H4	O11	0.987713
O5	H9	0.986544
O5	H6	0.965789
O7	H8	0.957940
O7	H10	0.984142
O11	H12	0.957805
O13	H15	0.978801
O13	H14	0.959248
O16	H17	0.957748
O16	H18	1.001269
O19	H21	0.989216
O19	H20	0.958125

Total SCF energy

	Value	Units
Total Energy	-533.96590252	Eh
Nuclear Repulsion	385.95860404	Eh
Electronic Energy	-919.92450656	Eh
One Electron Energy	-1505.26981978	Eh
Two Electron Energy	585.34531322	Eh
Potential Energy	-1064.74598125	Eh
Kinetic Energy	530.78007873	Eh
Virial Ratio	2.00600215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02468	-0.03231	-0.05698
y	-0.44491	-0.00877	-0.45368
z	0.35152	-0.11627	0.23525
μ [Debye]			1.30702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96590252	Eh
Dispersion correction	-0.00719282	Eh
Final Single Point Energy	-533.91551045	Eh
Nuclear Repulsion	385.95860404	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF53_orca
O	-0.023277	1.123560	-1.545497
H	-0.847163	0.736978	-1.206343
H	0.593038	0.377373	-1.536488
H	0.872631	2.101629	1.672738
O	0.124317	-0.863702	1.522362
H	-0.781028	-0.718985	1.220118
O	-2.113118	-0.490148	-0.431377
H	-3.053467	-0.380517	-0.578210
H	0.394941	-0.010226	1.937724
H	-1.851333	-1.329653	-0.873435
O	0.816252	1.542689	2.485001
H	1.683782	1.585224	2.889887
O	-1.013523	-2.711204	-1.491020
H	-1.072313	-3.442263	-0.872582
H	-0.104073	-2.364645	-1.385237
O	1.255328	-1.381230	-0.763741
H	2.167971	-1.665117	-0.693036
H	0.925455	-1.183243	0.160823
O	0.987856	2.874320	0.192174
H	0.485068	3.685044	0.104213
H	0.623152	2.257294	-0.489534

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	0.971215
O1	H3	0.967843
H4	O11	0.987605
O5	H9	0.987008
O5	H6	0.965372
O7	H8	0.958037
O7	H10	0.984233
O11	H12	0.958306
O13	H15	0.978975
O13	H14	0.959359
O16	H17	0.958388
O16	H18	1.001416
O19	H21	0.989169
O19	H20	0.958022

Total SCF energy

	Value	Units
Total Energy	-533.96590027	Eh
Nuclear Repulsion	385.92236216	Eh
Electronic Energy	-919.88826243	Eh
One Electron Energy	-1505.20375014	Eh
Two Electron Energy	585.31548771	Eh
Potential Energy	-1064.74366522	Eh
Kinetic Energy	530.77776495	Eh
Virial Ratio	2.00600654

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02581	-0.03440	-0.06021
y	-0.44920	-0.00918	-0.45838
z	0.34529	-0.11494	0.23035
μ [Debye]			1.31291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96590027	Eh
Dispersion correction	-0.00719028	Eh
Final Single Point Energy	-533.91551955	Eh
Nuclear Repulsion	385.92236216	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF53_orca
O	-0.021333	1.117428	-1.538802
H	-0.843830	0.728718	-1.197816
H	0.597531	0.373693	-1.534070
H	0.868526	2.108261	1.670740
O	0.132292	-0.864028	1.526954
H	-0.774504	-0.722072	1.228442
O	-2.107901	-0.487189	-0.429021
H	-3.046676	-0.369478	-0.580573
H	0.402689	-0.008037	1.937889
H	-1.849825	-1.326293	-0.874284
O	0.816886	1.547806	2.482372
H	1.684324	1.596864	2.887074
O	-1.016478	-2.703626	-1.500230
H	-1.082330	-3.443850	-0.893237
H	-0.104711	-2.364220	-1.386938
O	1.256039	-1.393960	-0.761638
H	2.166041	-1.686496	-0.689533
H	0.929028	-1.191176	0.162754
O	0.980354	2.881803	0.190026
H	0.470971	3.688599	0.104750
H	0.613427	2.260435	-0.486295

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	0.971529
O1	H3	0.967552
H4	O11	0.987686
O5	H9	0.987270
O5	H6	0.965163
O7	H8	0.958187
O7	H10	0.984357
O11	H12	0.958457
O13	H14	0.959536
O13	H15	0.979464
O16	H17	0.958582
O16	H18	1.001278
O19	H21	0.989011
O19	H20	0.957947

Total SCF energy

	Value	Units
Total Energy	-533.96591933	Eh
Nuclear Repulsion	385.91065342	Eh
Electronic Energy	-919.87657276	Eh
One Electron Energy	-1505.18823926	Eh
Two Electron Energy	585.31166650	Eh
Potential Energy	-1064.74309677	Eh
Kinetic Energy	530.77717744	Eh
Virial Ratio	2.00600768

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04083	-0.03172	-0.07254
y	-0.45906	-0.00914	-0.46820
z	0.34092	-0.11394	0.22698
μ [Debye]			1.33534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96591933	Eh
Dispersion correction	-0.00718793	Eh
Final Single Point Energy	-533.91552568	Eh
Nuclear Repulsion	385.91065342	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF53_orca
O	-0.020015	1.113911	-1.534502
H	-0.841303	0.723803	-1.191033
H	0.600670	0.372141	-1.530683
H	0.865980	2.111967	1.669421
O	0.139497	-0.864546	1.530957
H	-0.768149	-0.724035	1.233966
O	-2.105572	-0.484850	-0.426378
H	-3.042500	-0.361255	-0.584250
H	0.409410	-0.007466	1.939355
H	-1.848522	-1.323052	-0.874266
O	0.817576	1.550722	2.480808
H	1.684564	1.604653	2.884994
O	-1.018494	-2.698860	-1.506977
H	-1.088757	-3.445526	-0.908725
H	-0.106481	-2.361575	-1.386975
O	1.255887	-1.403515	-0.760282
H	2.163203	-1.702299	-0.686009
H	0.931068	-1.196730	0.163665
O	0.972287	2.888414	0.189979
H	0.454629	3.689916	0.102414
H	0.615564	2.261369	-0.486895

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	0.971941
O1	H3	0.967206
H4	O11	0.987769
O5	H9	0.987030
O5	H6	0.965281
O7	H8	0.958141
O7	H10	0.984511
O11	H12	0.958093
O13	H14	0.959350
O13	H15	0.979760
O16	H17	0.958129
O16	H18	1.000972
O19	H21	0.989240
O19	H20	0.958146

Total SCF energy

	Value	Units
Total Energy	-533.96590973	Eh
Nuclear Repulsion	385.85953963	Eh
Electronic Energy	-919.82544936	Eh
One Electron Energy	-1505.08347070	Eh
Two Electron Energy	585.25802134	Eh
Potential Energy	-1064.74428111	Eh
Kinetic Energy	530.77837138	Eh
Virial Ratio	2.00600540

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04408	-0.03073	-0.07480
y	-0.46665	-0.00757	-0.47422
z	0.33108	-0.11128	0.21981
μ [Debye]			1.34209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96590973	Eh
Dispersion correction	-0.00718579	Eh
Final Single Point Energy	-533.91553053	Eh
Nuclear Repulsion	385.85953963	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF53_orca
O	-0.020015	1.113911	-1.534502
H	-0.841303	0.723803	-1.191033
H	0.600670	0.372141	-1.530683
H	0.865980	2.111967	1.669421
O	0.139497	-0.864546	1.530957
H	-0.768149	-0.724035	1.233966
O	-2.105572	-0.484850	-0.426378
H	-3.042500	-0.361255	-0.584250
H	0.409410	-0.007466	1.939355
H	-1.848522	-1.323052	-0.874266
O	0.817576	1.550722	2.480808
H	1.684564	1.604653	2.884994
O	-1.018494	-2.698860	-1.506977
H	-1.088757	-3.445526	-0.908725
H	-0.106481	-2.361575	-1.386975
O	1.255887	-1.403515	-0.760282
H	2.163203	-1.702299	-0.686009
H	0.931068	-1.196730	0.163665
O	0.972287	2.888414	0.189979
H	0.454629	3.689916	0.102414
H	0.615564	2.261369	-0.486895

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	0.971941
O1	H3	0.967206
H4	O11	0.987769
O5	H9	0.987030
O5	H6	0.965281
O7	H8	0.958141
O7	H10	0.984511
O11	H12	0.958093
O13	H14	0.959350
O13	H15	0.979760
O16	H17	0.958129
O16	H18	1.000972
O19	H21	0.989240
O19	H20	0.958146

Total SCF energy

	Value	Units
Total Energy	-533.96590251	Eh
Nuclear Repulsion	385.85953963	Eh
Electronic Energy	-919.82544215	Eh
One Electron Energy	-1505.08295420	Eh
Two Electron Energy	585.25751205	Eh
Potential Energy	-1064.74381513	Eh
Kinetic Energy	530.77791261	Eh
Virial Ratio	2.00600626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04408	-0.03067	-0.07475
y	-0.46665	-0.00757	-0.47422
z	0.33108	-0.11128	0.21981
μ [Debye]			1.34208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96590251	Eh
Dispersion correction	-0.00718579	Eh
Final Single Point Energy	-533.91552332	Eh
Nuclear Repulsion	385.85953963	Eh

Report data

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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