/7H2O/7H2O-BF3/gas CONF36

Title:	/7H2O/7H2O-BF3/gas CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496561
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/gas CONF36_orca
O	0.364440	2.102760	1.151227
H	0.950321	1.316075	1.423143
H	0.480545	2.258381	0.120346
H	2.011965	-0.477097	1.008934
O	2.520688	0.862138	-2.207651
H	3.384673	1.274193	-2.156337
O	-1.882719	1.047957	1.168402
H	-0.608992	1.747463	1.250192
H	2.566094	0.051030	-1.664520
H	-2.509822	1.085771	1.894138
O	1.595567	-0.055511	1.786653
H	0.821660	-0.602369	1.968943
O	0.202419	-2.618974	-0.909681
H	-0.334030	-2.317127	-0.156621
H	-0.281677	-2.285460	-1.671206
O	0.490159	2.330060	-1.324233
H	1.253250	1.829045	-1.707096
H	-0.301538	1.850049	-1.594808
O	2.436622	-1.317257	-0.537169
H	3.150823	-1.956884	-0.491042
H	1.605095	-1.836570	-0.736109
B	-1.955001	-0.212206	0.422487
F	-1.099332	-1.191174	1.051925
F	-3.230216	-0.711956	0.384434
F	-1.439016	0.015446	-0.861599

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	1.049006
O1	H8	1.040961
O1	H2	1.017874
H4	O11	0.977737
O5	H9	0.977215
O5	H6	0.958589
O7	H10	0.959886
O7	B22	1.466160
O11	H12	0.964995
O13	H15	0.962030
O13	H14	0.972619
O16	H17	0.989903
O16	H18	0.964575
O19	H20	0.959861
O19	H21	1.000350
B22	F25	1.402477
B22	F24	1.370172
B22	F23	1.444555

Total SCF energy

	Value	Units
Total Energy	-857.98296489	Eh
Nuclear Repulsion	815.31192437	Eh
Electronic Energy	-1673.29488925	Eh
One Electron Energy	-2814.00835226	Eh
Two Electron Energy	1140.71346301	Eh
Potential Energy	-1710.76810505	Eh
Kinetic Energy	852.78514016	Eh
Virial Ratio	2.00609512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.68371	-17.55593	2.12779
y	3.69032	-3.90379	-0.21347
z	-3.17133	3.07372	-0.09761
μ [Debye]			5.44121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98296489	Eh
Dispersion correction	-0.01012524	Eh
Final Single Point Energy	-857.90225351	Eh
Nuclear Repulsion	815.31192437	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF36_orca
O	0.364168	2.102659	1.151811
H	0.950978	1.316317	1.422681
H	0.479804	2.259731	0.121467
H	2.011881	-0.476931	1.008535
O	2.520794	0.861963	-2.208432
H	3.384722	1.273992	-2.160122
O	-1.883419	1.046821	1.169760
H	-0.608901	1.747136	1.251105
H	2.566827	0.051857	-1.664119
H	-2.511542	1.086527	1.893804
O	1.597186	-0.054853	1.786926
H	0.824612	-0.602099	1.971220
O	0.202065	-2.619658	-0.909063
H	-0.334193	-2.317824	-0.156686
H	-0.280517	-2.286958	-1.671227
O	0.491317	2.329938	-1.323863
H	1.254540	1.828972	-1.706657
H	-0.299970	1.850073	-1.595448
O	2.435007	-1.316066	-0.536472
H	3.148366	-1.956787	-0.491598
H	1.603054	-1.834856	-0.735395
B	-1.954967	-0.212761	0.422430
F	-1.101643	-1.192942	1.051099
F	-3.230127	-0.712712	0.381891
F	-1.438063	0.016242	-0.860894

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	1.048643
O1	H8	1.040730
O1	H2	1.017866
H4	O11	0.977760
O5	H9	0.977071
O5	H6	0.958370
O7	H10	0.959351
O7	B22	1.466345
O11	H12	0.964527
O13	H15	0.961493
O13	H14	0.971981
O16	H17	0.989953
O16	H18	0.964450
O19	H20	0.959905
O19	H21	1.000430
B22	F25	1.402338
B22	F24	1.370265
B22	F23	1.443656

Total SCF energy

	Value	Units
Total Energy	-857.98291883	Eh
Nuclear Repulsion	815.29692369	Eh
Electronic Energy	-1673.27984252	Eh
One Electron Energy	-2813.98100191	Eh
Two Electron Energy	1140.70115939	Eh
Potential Energy	-1710.77436032	Eh
Kinetic Energy	852.79144149	Eh
Virial Ratio	2.00608763

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.68724	-17.55448	2.13277
y	3.69692	-3.90806	-0.21114
z	-3.16906	3.07004	-0.09902
μ [Debye]			5.45338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98291883	Eh
Dispersion correction	-0.01012347	Eh
Final Single Point Energy	-857.90225485	Eh
Nuclear Repulsion	815.29692369	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF36_orca
O	0.362896	2.102142	1.153522
H	0.950799	1.317780	1.427619
H	0.482042	2.257629	0.124489
H	2.011988	-0.475147	1.006221
O	2.521091	0.862451	-2.212320
H	3.385970	1.272813	-2.173286
O	-1.884990	1.042105	1.173533
H	-0.609400	1.746900	1.252226
H	2.567711	0.054301	-1.665596
H	-2.517916	1.088554	1.891993
O	1.602755	-0.052079	1.787347
H	0.835061	-0.602133	1.980224
O	0.201120	-2.620847	-0.906723
H	-0.337509	-2.320107	-0.156798
H	-0.277994	-2.293229	-1.672271
O	0.495282	2.330884	-1.322829
H	1.258602	1.830519	-1.706590
H	-0.295060	1.850918	-1.596239
O	2.429659	-1.311279	-0.534985
H	3.141311	-1.954191	-0.491768
H	1.597336	-1.830465	-0.732669
B	-1.955216	-0.215658	0.422209
F	-1.109147	-1.198280	1.050926
F	-3.231394	-0.713740	0.372487
F	-1.433010	0.017925	-0.857954

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	1.047512
O1	H8	1.039855
O1	H2	1.017832
H4	O11	0.978067
O5	H9	0.976825
O5	H6	0.958090
O7	H10	0.958612
O7	B22	1.466761
O11	H12	0.963906
O13	H15	0.960702
O13	H14	0.971058
O16	H17	0.990099
O16	H18	0.964241
O19	H20	0.960027
O19	H21	1.000697
B22	F25	1.402169
B22	F24	1.370835
B22	F23	1.441063

Total SCF energy

	Value	Units
Total Energy	-857.98278706	Eh
Nuclear Repulsion	815.19929213	Eh
Electronic Energy	-1673.18207919	Eh
One Electron Energy	-2813.80405981	Eh
Two Electron Energy	1140.62198062	Eh
Potential Energy	-1710.78312576	Eh
Kinetic Energy	852.80033870	Eh
Virial Ratio	2.00607698

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.69691	-17.55091	2.14600
y	3.71188	-3.92591	-0.21403
z	-3.16172	3.06093	-0.10080
μ [Debye]			5.48775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98278706	Eh
Dispersion correction	-0.01011642	Eh
Final Single Point Energy	-857.90226345	Eh
Nuclear Repulsion	815.19929213	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF36_orca
O	0.362709	2.101443	1.154159
H	0.951545	1.316622	1.424791
H	0.479962	2.260005	0.125386
H	2.012177	-0.474966	1.006388
O	2.521260	0.862621	-2.214150
H	3.386738	1.272028	-2.176530
O	-1.884908	1.041032	1.174131
H	-0.609118	1.745483	1.253666
H	2.567469	0.054672	-1.667043
H	-2.519747	1.088668	1.891149
O	1.603912	-0.051637	1.788059
H	0.837067	-0.602374	1.983316
O	0.201318	-2.621265	-0.905993
H	-0.338454	-2.320317	-0.156495
H	-0.278105	-2.295285	-1.672389
O	0.496511	2.331492	-1.322328
H	1.260036	1.831281	-1.705809
H	-0.293713	1.851252	-1.595855
O	2.428625	-1.309908	-0.534819
H	3.140173	-1.952900	-0.491036
H	1.596273	-1.829165	-0.732641
B	-1.955467	-0.216312	0.422205
F	-1.111176	-1.199625	1.051938
F	-3.232400	-0.712621	0.369676
F	-1.430698	0.017543	-0.857007

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	1.047504
O1	H8	1.039739
O1	H2	1.017798
H4	O11	0.978211
O5	H9	0.976854
O5	H6	0.958166
O7	H10	0.958856
O7	B22	1.466726
O11	H12	0.964099
O13	H15	0.960975
O13	H14	0.971427
O16	H17	0.990070
O16	H18	0.964314
O19	H20	0.960029
O19	H21	1.000785
B22	F25	1.402303
B22	F24	1.371000
B22	F23	1.440936

Total SCF energy

	Value	Units
Total Energy	-857.98276650	Eh
Nuclear Repulsion	815.13604282	Eh
Electronic Energy	-1673.11880932	Eh
One Electron Energy	-2813.68173129	Eh
Two Electron Energy	1140.56292197	Eh
Potential Energy	-1710.77846335	Eh
Kinetic Energy	852.79569685	Eh
Virial Ratio	2.00608243

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.69676	-17.55176	2.14499
y	3.71432	-3.92963	-0.21531
z	-3.16189	3.06014	-0.10175
μ [Debye]			5.48564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9827665	Eh
Dispersion correction	-0.01011446	Eh
Final Single Point Energy	-857.90227041	Eh
Nuclear Repulsion	815.13604282	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF36_orca
O	0.362132	2.099740	1.155808
H	0.950898	1.314513	1.425815
H	0.480329	2.259270	0.127211
H	2.011228	-0.473635	1.004800
O	2.521247	0.863437	-2.219274
H	3.388442	1.269934	-2.184898
O	-1.884641	1.038971	1.175194
H	-0.609535	1.743493	1.255066
H	2.566584	0.056116	-1.671015
H	-2.524288	1.088437	1.888544
O	1.606700	-0.050653	1.788937
H	0.842277	-0.603059	1.991042
O	0.202019	-2.622788	-0.903836
H	-0.339470	-2.320393	-0.154951
H	-0.279267	-2.300067	-1.671284
O	0.498879	2.333395	-1.320873
H	1.262471	1.834502	-1.705697
H	-0.291340	1.852863	-1.594523
O	2.426449	-1.306897	-0.535571
H	3.138485	-1.949109	-0.488936
H	1.594226	-1.827029	-0.732734
B	-1.956092	-0.217323	0.421994
F	-1.116742	-1.203301	1.054753
F	-3.234906	-0.708669	0.362015
F	-1.424086	0.016015	-0.854810

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	1.047584
O1	H8	1.039664
O1	H2	1.017905
H4	O11	0.978482
O5	H9	0.976939
O5	H6	0.958357
O7	H10	0.959408
O7	B22	1.466523
O11	H12	0.964542
O13	H15	0.961645
O13	H14	0.972359
O16	H17	0.989978
O16	H18	0.964490
O19	H20	0.960003
O19	H21	1.001002
B22	F25	1.402749
B22	F24	1.371271
B22	F23	1.441196

Total SCF energy

	Value	Units
Total Energy	-857.98270548	Eh
Nuclear Repulsion	814.96504494	Eh
Electronic Energy	-1672.94775042	Eh
One Electron Energy	-2813.35206210	Eh
Two Electron Energy	1140.40431168	Eh
Potential Energy	-1710.77119029	Eh
Kinetic Energy	852.78848481	Eh
Virial Ratio	2.00609087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.69655	-17.55502	2.14153
y	3.71760	-3.93564	-0.21805
z	-3.15632	3.05710	-0.09922
μ [Debye]			5.47729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98270548	Eh
Dispersion correction	-0.01010964	Eh
Final Single Point Energy	-857.90228118	Eh
Nuclear Repulsion	814.96504494	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF36_orca
O	0.361639	2.098177	1.157331
H	0.950350	1.312905	1.428123
H	0.481557	2.258001	0.129123
H	2.009911	-0.473582	1.003266
O	2.521077	0.864450	-2.224155
H	3.389696	1.268137	-2.192842
O	-1.884904	1.037281	1.176358
H	-0.610236	1.742182	1.255959
H	2.565726	0.057445	-1.675488
H	-2.528243	1.087924	1.886140
O	1.608294	-0.050619	1.789062
H	0.846777	-0.604679	1.996746
O	0.202223	-2.623935	-0.900557
H	-0.339750	-2.320803	-0.152340
H	-0.280038	-2.303647	-1.668332
O	0.500885	2.334798	-1.319181
H	1.264312	1.837272	-1.705821
H	-0.289098	1.854484	-1.593753
O	2.424123	-1.303688	-0.536410
H	3.137416	-1.944353	-0.487647
H	1.592925	-1.826107	-0.732391
B	-1.956270	-0.217779	0.421370
F	-1.122573	-1.206660	1.056952
F	-3.236272	-0.705316	0.354037
F	-1.417518	0.015868	-0.852768

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	1.047442
O1	H8	1.039712
O1	H2	1.018116
H4	O11	0.978606
O5	H9	0.976876
O5	H6	0.958354
O7	H10	0.959292
O7	B22	1.466382
O11	H12	0.964377
O13	H15	0.961581
O13	H14	0.972344
O16	H17	0.989870
O16	H18	0.964450
O19	H20	0.960009
O19	H21	1.001110
B22	F25	1.402951
B22	F24	1.371361
B22	F23	1.441146

Total SCF energy

	Value	Units
Total Energy	-857.98265562	Eh
Nuclear Repulsion	814.91052456	Eh
Electronic Energy	-1672.89318018	Eh
One Electron Energy	-2813.25182940	Eh
Two Electron Energy	1140.35864922	Eh
Potential Energy	-1710.77071268	Eh
Kinetic Energy	852.78805706	Eh
Virial Ratio	2.00609131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.69776	-17.55470	2.14306
y	3.71690	-3.93822	-0.22132
z	-3.14807	3.05083	-0.09723
μ [Debye]			5.48177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98265562	Eh
Dispersion correction	-0.01010669	Eh
Final Single Point Energy	-857.90228573	Eh
Nuclear Repulsion	814.91052456	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF36_orca
O	0.361639	2.098177	1.157331
H	0.950350	1.312905	1.428123
H	0.481557	2.258001	0.129123
H	2.009911	-0.473582	1.003266
O	2.521077	0.864450	-2.224155
H	3.389696	1.268137	-2.192842
O	-1.884904	1.037281	1.176358
H	-0.610236	1.742182	1.255959
H	2.565726	0.057445	-1.675488
H	-2.528243	1.087924	1.886140
O	1.608294	-0.050619	1.789062
H	0.846777	-0.604679	1.996746
O	0.202223	-2.623935	-0.900557
H	-0.339750	-2.320803	-0.152340
H	-0.280038	-2.303647	-1.668332
O	0.500885	2.334798	-1.319181
H	1.264312	1.837272	-1.705821
H	-0.289098	1.854484	-1.593753
O	2.424123	-1.303688	-0.536410
H	3.137416	-1.944353	-0.487647
H	1.592925	-1.826107	-0.732391
B	-1.956270	-0.217779	0.421370
F	-1.122573	-1.206660	1.056952
F	-3.236272	-0.705316	0.354037
F	-1.417518	0.015868	-0.852768

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	1.047442
O1	H8	1.039712
O1	H2	1.018116
H4	O11	0.978606
O5	H9	0.976876
O5	H6	0.958354
O7	H10	0.959292
O7	B22	1.466382
O11	H12	0.964377
O13	H15	0.961581
O13	H14	0.972344
O16	H17	0.989870
O16	H18	0.964450
O19	H20	0.960009
O19	H21	1.001110
B22	F25	1.402951
B22	F24	1.371361
B22	F23	1.441146

Total SCF energy

	Value	Units
Total Energy	-857.98266570	Eh
Nuclear Repulsion	814.91052456	Eh
Electronic Energy	-1672.89319026	Eh
One Electron Energy	-2813.25245596	Eh
Two Electron Energy	1140.35926571	Eh
Potential Energy	-1710.77140775	Eh
Kinetic Energy	852.78874205	Eh
Virial Ratio	2.00609052

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.69776	-17.55474	2.14302
y	3.71690	-3.93817	-0.22126
z	-3.14807	3.05078	-0.09729
μ [Debye]			5.48166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9826657	Eh
Dispersion correction	-0.01010669	Eh
Final Single Point Energy	-857.9022958	Eh
Nuclear Repulsion	814.91052456	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