/8H2O/8h2O-BF3/gas CONF5

Title:	/8H2O/8h2O-BF3/gas CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495797
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/gas CONF5_orca
B	1.016283	0.643204	-1.059486
F	0.891444	1.565977	-2.065771
F	0.036476	-0.355106	-1.183981
F	2.281975	0.047297	-1.044904
O	0.848737	1.367674	0.253507
H	0.264633	2.212301	0.190948
H	0.565619	0.815672	1.079455
H	2.419347	-3.021369	-0.818633
H	-1.246991	-2.059280	-0.603987
O	0.022149	0.056758	2.234981
H	-0.942964	0.033425	2.101871
O	-0.724466	3.320978	0.015996
H	-1.524182	2.815729	-0.280510
H	0.308261	-0.875267	2.190128
H	-0.448568	3.851276	-0.736131
O	2.561295	-2.493552	-0.029979
H	2.586834	-1.574644	-0.345843
O	-1.677393	-2.446454	0.165006
H	-0.937139	-2.685302	0.752460
O	-2.620468	1.630630	-0.764510
H	-2.703542	0.996446	-0.027147
H	-2.180176	1.139714	-1.463556
O	0.620294	-2.621460	1.736268
H	1.375139	-2.615131	1.090161
H	0.856674	-3.234649	2.434960
O	-2.610652	-0.256680	1.293999
H	-2.369678	-1.123313	0.870300
H	-3.412204	-0.402824	1.800246

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.404330
B1	F4	1.399033
B1	F2	1.371023
B1	O5	1.508933
O5	H6	1.028827
O5	H7	1.032982
H8	O16	0.959539
H9	O18	0.962549
O10	H11	0.974529
O10	H14	0.975983
O12	H13	0.991331
O12	H15	0.960745
O16	H17	0.972016
O18	H19	0.974744
O20	H22	0.961000
O20	H21	0.976112
O23	H24	0.993622
O23	H25	0.959191
O26	H27	0.994305
O26	H28	0.959234

Total SCF energy

	Value	Units
Total Energy	-934.27211625	Eh
Nuclear Repulsion	952.75213705	Eh
Electronic Energy	-1887.02425330	Eh
One Electron Energy	-3193.53925498	Eh
Two Electron Energy	1306.51500168	Eh
Potential Energy	-1862.89702045	Eh
Kinetic Energy	928.62490420	Eh
Virial Ratio	2.00608126

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.12325	10.34987	-0.77338
y	-7.15643	5.55445	-1.60198
z	12.92089	-12.19596	0.72493
μ [Debye]			4.88262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27211625	Eh
Dispersion correction	-0.01184536	Eh
Final Single Point Energy	-934.1838138	Eh
Nuclear Repulsion	952.75213705	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF5_orca
B	1.016456	0.643301	-1.059238
F	0.892088	1.566034	-2.065616
F	0.036612	-0.354929	-1.184075
F	2.282121	0.047351	-1.044144
O	0.848536	1.367856	0.253683
H	0.264242	2.212335	0.191005
H	0.565484	0.815857	1.079608
H	2.419137	-3.021123	-0.819030
H	-1.247591	-2.059341	-0.604262
O	0.022187	0.056794	2.235155
H	-0.942867	0.033373	2.101652
O	-0.724605	3.321144	0.015736
H	-1.524097	2.815489	-0.280645
H	0.308475	-0.875145	2.189694
H	-0.448528	3.850826	-0.736760
O	2.561334	-2.493893	-0.030111
H	2.586926	-1.574769	-0.345397
O	-1.677416	-2.446243	0.165074
H	-0.936728	-2.685306	0.751818
O	-2.620561	1.630563	-0.764409
H	-2.703425	0.996305	-0.027109
H	-2.180737	1.139632	-1.463726
O	0.620240	-2.621481	1.736151
H	1.375208	-2.615110	1.090194
H	0.856390	-3.234906	2.434738
O	-2.610840	-0.256446	1.293979
H	-2.369215	-1.123366	0.871204
H	-3.412093	-0.402747	1.800658

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.404330
B1	F4	1.399033
B1	F2	1.371022
B1	O5	1.508953
O5	H6	1.028821
O5	H7	1.032944
H8	O16	0.959471
H9	O18	0.962455
O10	H11	0.974526
O10	H14	0.975980
O12	H13	0.991320
O12	H15	0.960745
O16	H17	0.972034
O18	H19	0.974699
O20	H22	0.960990
O20	H21	0.976095
O23	H24	0.993618
O23	H25	0.959208
O26	H27	0.994320
O26	H28	0.959236

Total SCF energy

	Value	Units
Total Energy	-934.27210801	Eh
Nuclear Repulsion	952.74409521	Eh
Electronic Energy	-1887.01620323	Eh
One Electron Energy	-3193.52128099	Eh
Two Electron Energy	1306.50507777	Eh
Potential Energy	-1862.89742750	Eh
Kinetic Energy	928.62531949	Eh
Virial Ratio	2.00608080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.12520	10.35175	-0.77345
y	-7.15817	5.55472	-1.60345
z	12.91799	-12.19400	0.72399
μ [Debye]			4.88490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27210801	Eh
Dispersion correction	-0.01184532	Eh
Final Single Point Energy	-934.18381054	Eh
Nuclear Repulsion	952.74409521	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF5_orca
B	1.016553	0.643337	-1.059139
F	0.892173	1.566060	-2.065521
F	0.036705	-0.354895	-1.183910
F	2.282229	0.047412	-1.043985
O	0.848588	1.367956	0.253741
H	0.264182	2.212361	0.191016
H	0.565619	0.815953	1.079675
H	2.419362	-3.021283	-0.818996
H	-1.247405	-2.059283	-0.604178
O	0.022354	0.056791	2.235184
H	-0.942736	0.033516	2.101915
O	-0.724732	3.321028	0.015559
H	-1.524268	2.815474	-0.280887
H	0.308463	-0.875206	2.189792
H	-0.448606	3.850768	-0.736886
O	2.561339	-2.493927	-0.030124
H	2.586988	-1.574861	-0.345564
O	-1.677504	-2.446213	0.164977
H	-0.937041	-2.685048	0.752103
O	-2.620686	1.630425	-0.764314
H	-2.703503	0.996253	-0.026921
H	-2.180842	1.139437	-1.463576
O	0.620175	-2.621498	1.736016
H	1.375013	-2.615325	1.089914
H	0.856379	-3.234856	2.434647
O	-2.610530	-0.256488	1.294352
H	-2.369526	-1.122956	0.870287
H	-3.412011	-0.402875	1.800648

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.404328
B1	F4	1.399033
B1	F2	1.371019
B1	O5	1.508953
O5	H6	1.028827
O5	H7	1.032931
H8	O16	0.959469
H9	O18	0.962444
O10	H11	0.974526
O10	H14	0.975980
O12	H13	0.991324
O12	H15	0.960752
O16	H17	0.972030
O18	H19	0.974702
O20	H22	0.960989
O20	H21	0.976105
O23	H24	0.993613
O23	H25	0.959211
O26	H27	0.994324
O26	H28	0.959238

Total SCF energy

	Value	Units
Total Energy	-934.27210958	Eh
Nuclear Repulsion	952.74816720	Eh
Electronic Energy	-1887.02027678	Eh
One Electron Energy	-3193.53017252	Eh
Two Electron Energy	1306.50989574	Eh
Potential Energy	-1862.89752586	Eh
Kinetic Energy	928.62541628	Eh
Virial Ratio	2.00608070

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.12646	10.35231	-0.77415
y	-7.15821	5.55527	-1.60293
z	12.91635	-12.19318	0.72317
μ [Debye]			4.88374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27210958	Eh
Dispersion correction	-0.01184531	Eh
Final Single Point Energy	-934.18381024	Eh
Nuclear Repulsion	952.7481672	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF5_orca
B	1.016690	0.643396	-1.058988
F	0.892304	1.566119	-2.065368
F	0.036806	-0.354807	-1.183702
F	2.282333	0.047409	-1.043833
O	0.848726	1.368071	0.253843
H	0.264295	2.212464	0.191037
H	0.565782	0.816076	1.079793
H	2.419305	-3.021433	-0.819024
H	-1.247406	-2.059023	-0.604278
O	0.022353	0.056752	2.235178
H	-0.942761	0.033478	2.102076
O	-0.724846	3.320879	0.015337
H	-1.524600	2.815539	-0.280934
H	0.308406	-0.875279	2.190068
H	-0.448809	3.850654	-0.737120
O	2.561435	-2.494001	-0.030182
H	2.587140	-1.574981	-0.345706
O	-1.677575	-2.446150	0.164800
H	-0.937168	-2.685057	0.752012
O	-2.620802	1.630348	-0.764466
H	-2.703782	0.996293	-0.026968
H	-2.180804	1.139254	-1.463560
O	0.620102	-2.621556	1.735728
H	1.375105	-2.615354	1.089828
H	0.856211	-3.234803	2.434476
O	-2.610503	-0.256439	1.294081
H	-2.369445	-1.123286	0.870853
H	-3.411761	-0.402505	1.800829

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.404327
B1	F4	1.399029
B1	F2	1.371018
B1	O5	1.508937
O5	H6	1.028836
O5	H7	1.032932
H8	O16	0.959509
H9	O18	0.962493
O10	H11	0.974527
O10	H14	0.975983
O12	H13	0.991338
O12	H15	0.960755
O16	H17	0.972015
O18	H19	0.974729
O20	H22	0.960991
O20	H21	0.976122
O23	H24	0.993607
O23	H25	0.959202
O26	H27	0.994311
O26	H28	0.959241

Total SCF energy

	Value	Units
Total Energy	-934.27210772	Eh
Nuclear Repulsion	952.75109088	Eh
Electronic Energy	-1887.02319860	Eh
One Electron Energy	-3193.53750875	Eh
Two Electron Energy	1306.51431015	Eh
Potential Energy	-1862.89726414	Eh
Kinetic Energy	928.62515642	Eh
Virial Ratio	2.00608098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.12752	10.35344	-0.77408
y	-7.15845	5.55580	-1.60265
z	12.91640	-12.19148	0.72492
μ [Debye]			4.88474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27210772	Eh
Dispersion correction	-0.01184506	Eh
Final Single Point Energy	-934.18380601	Eh
Nuclear Repulsion	952.75109088	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF5_orca
B	1.016934	0.643547	-1.058696
F	0.892873	1.566230	-2.065150
F	0.037042	-0.354608	-1.183650
F	2.282534	0.047478	-1.043193
O	0.848702	1.368307	0.254057
H	0.264115	2.212592	0.191083
H	0.565814	0.816289	1.079988
H	2.419181	-3.021364	-0.819352
H	-1.247975	-2.059169	-0.604532
O	0.022490	0.056812	2.235434
H	-0.942592	0.033484	2.102132
O	-0.725067	3.320884	0.014982
H	-1.524702	2.815313	-0.281230
H	0.308637	-0.875168	2.189937
H	-0.448894	3.850277	-0.737695
O	2.561497	-2.494291	-0.030297
H	2.587272	-1.575136	-0.345427
O	-1.677714	-2.445942	0.164974
H	-0.936964	-2.684961	0.751709
O	-2.621041	1.630181	-0.764376
H	-2.703744	0.996116	-0.026855
H	-2.181343	1.139097	-1.463665
O	0.620080	-2.621553	1.735577
H	1.375036	-2.615506	1.089614
H	0.856003	-3.235053	2.434162
O	-2.610431	-0.256273	1.294370
H	-2.369310	-1.122971	0.870857
H	-3.411701	-0.402549	1.801032

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.404320
B1	F4	1.399029
B1	F2	1.371016
B1	O5	1.508940
O5	H6	1.028846
O5	H7	1.032914
H8	O16	0.959514
H9	O18	0.962501
O10	H11	0.974524
O10	H14	0.975980
O12	H13	0.991342
O12	H15	0.960756
O16	H17	0.972017
O18	H19	0.974730
O20	H22	0.960991
O20	H21	0.976123
O23	H24	0.993611
O23	H25	0.959199
O26	H27	0.994318
O26	H28	0.959238

Total SCF energy

	Value	Units
Total Energy	-934.27210670	Eh
Nuclear Repulsion	952.73941841	Eh
Electronic Energy	-1887.01152510	Eh
One Electron Energy	-3193.51364119	Eh
Two Electron Energy	1306.50211609	Eh
Potential Energy	-1862.89728027	Eh
Kinetic Energy	928.62517357	Eh
Virial Ratio	2.00608096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.13028	10.35560	-0.77468
y	-7.16025	5.55655	-1.60370
z	12.91244	-12.18955	0.72289
μ [Debye]			4.88564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2721067	Eh
Dispersion correction	-0.01184471	Eh
Final Single Point Energy	-934.18380946	Eh
Nuclear Repulsion	952.73941841	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF5_orca
B	1.016934	0.643547	-1.058696
F	0.892873	1.566230	-2.065150
F	0.037042	-0.354608	-1.183650
F	2.282534	0.047478	-1.043193
O	0.848702	1.368307	0.254057
H	0.264115	2.212592	0.191083
H	0.565814	0.816289	1.079988
H	2.419181	-3.021364	-0.819352
H	-1.247975	-2.059169	-0.604532
O	0.022490	0.056812	2.235434
H	-0.942592	0.033484	2.102132
O	-0.725067	3.320884	0.014982
H	-1.524702	2.815313	-0.281230
H	0.308637	-0.875168	2.189937
H	-0.448894	3.850277	-0.737695
O	2.561497	-2.494291	-0.030297
H	2.587272	-1.575136	-0.345427
O	-1.677714	-2.445942	0.164974
H	-0.936964	-2.684961	0.751709
O	-2.621041	1.630181	-0.764376
H	-2.703744	0.996116	-0.026855
H	-2.181343	1.139097	-1.463665
O	0.620080	-2.621553	1.735577
H	1.375036	-2.615506	1.089614
H	0.856003	-3.235053	2.434162
O	-2.610431	-0.256273	1.294370
H	-2.369310	-1.122971	0.870857
H	-3.411701	-0.402549	1.801032

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F3	1.404320
B1	F4	1.399029
B1	F2	1.371016
B1	O5	1.508940
O5	H6	1.028846
O5	H7	1.032914
H8	O16	0.959514
H9	O18	0.962501
O10	H11	0.974524
O10	H14	0.975980
O12	H13	0.991342
O12	H15	0.960756
O16	H17	0.972017
O18	H19	0.974730
O20	H22	0.960991
O20	H21	0.976123
O23	H24	0.993611
O23	H25	0.959199
O26	H27	0.994318
O26	H28	0.959238

Total SCF energy

	Value	Units
Total Energy	-934.27210751	Eh
Nuclear Repulsion	952.73941841	Eh
Electronic Energy	-1887.01152591	Eh
One Electron Energy	-3193.51369645	Eh
Two Electron Energy	1306.50217054	Eh
Potential Energy	-1862.89731244	Eh
Kinetic Energy	928.62520493	Eh
Virial Ratio	2.00608093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.13028	10.35560	-0.77468
y	-7.16025	5.55658	-1.60367
z	12.91244	-12.18944	0.72300
μ [Debye]			4.88569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27210751	Eh
Dispersion correction	-0.01184471	Eh
Final Single Point Energy	-934.18381027	Eh
Nuclear Repulsion	952.73941841	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