/8H2O/8h2O-BF3/gas CONF14

Title:	/8H2O/8h2O-BF3/gas CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495735
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 )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF14_orca
B	1.776078	-0.040084	0.653715
F	2.609463	0.479561	1.602619
F	0.978230	1.029063	0.107016
F	2.424565	-0.672445	-0.385847
O	0.866161	-1.033955	1.315964
H	0.452519	-0.700178	2.188502
H	0.127142	-1.479777	0.721186
H	0.535131	1.096483	-1.526136
H	-2.724249	0.365339	-3.240580
O	-0.912713	-2.011072	-0.115997
H	-1.666551	-1.392315	-0.119087
O	-0.257119	-0.040498	3.364591
H	-0.828054	0.632888	2.918937
H	-0.554392	-2.035638	-1.032023
H	0.380394	0.446626	3.892389
O	0.226706	1.050566	-2.453037
H	0.825786	1.600273	-2.962829
O	-2.531750	0.993488	-2.541380
H	-1.568802	1.146222	-2.586842
O	-1.600429	1.668264	1.801652
H	-2.118427	1.121752	1.184573
H	-0.863721	1.991876	1.276039
O	0.371913	-1.809951	-2.503019
H	1.261678	-2.003607	-2.194108
H	0.374419	-0.850520	-2.645236
O	-2.861281	-0.006354	-0.109019
H	-2.822108	0.393691	-1.014205
H	-3.780418	-0.221685	0.062403

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	1.441706
B1	F2	1.365643
B1	F4	1.378806
B1	O5	1.501433
O5	H7	1.048173
O5	H6	1.021680
H8	O16	0.977947
H9	O18	0.959431
O10	H11	0.975265
O10	H14	0.983921
O12	H13	0.988950
O12	H15	0.960356
O16	H17	0.959668
O18	H19	0.976045
O20	H22	0.961110
O20	H21	0.973542
O23	H25	0.969917
O23	H24	0.961567
O26	H27	0.990420
O26	H28	0.959461

Total SCF energy

	Value	Units
Total Energy	-934.26804009	Eh
Nuclear Repulsion	948.16792212	Eh
Electronic Energy	-1882.43596222	Eh
One Electron Energy	-3184.21376156	Eh
Two Electron Energy	1301.77779934	Eh
Potential Energy	-1862.89842620	Eh
Kinetic Energy	928.63038611	Eh
Virial Ratio	2.00607093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.90102	18.42787	-1.47315
y	-0.46787	1.27536	0.80749
z	-6.89914	5.37777	-1.52137
μ [Debye]			5.76084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26804009	Eh
Dispersion correction	-0.01172578	Eh
Final Single Point Energy	-934.18143276	Eh
Nuclear Repulsion	948.16792212	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF14_orca
B	1.776077	-0.040064	0.653685
F	2.609297	0.479631	1.602619
F	0.978177	1.029094	0.106949
F	2.424748	-0.672284	-0.385866
O	0.866178	-1.033985	1.315691
H	0.452391	-0.700309	2.188165
H	0.127116	-1.479762	0.720785
H	0.535150	1.095859	-1.526088
H	-2.725623	0.366848	-3.240246
O	-0.912818	-2.010878	-0.116051
H	-1.666391	-1.391851	-0.120516
O	-0.257218	-0.040615	3.364412
H	-0.828426	0.632609	2.918840
H	-0.553545	-2.037017	-1.031679
H	0.380520	0.446817	3.891690
O	0.226386	1.050271	-2.452913
H	0.825517	1.600012	-2.962662
O	-2.531314	0.993788	-2.540427
H	-1.568341	1.145978	-2.587418
O	-1.600342	1.668018	1.801464
H	-2.118495	1.121973	1.184088
H	-0.863832	1.992173	1.275918
O	0.372631	-1.810334	-2.502953
H	1.262132	-2.002868	-2.192487
H	0.374664	-0.850974	-2.645411
O	-2.861502	-0.006410	-0.108583
H	-2.822302	0.393799	-1.013718
H	-3.780666	-0.221506	0.062958

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	1.441757
B1	F2	1.365582
B1	F4	1.378819
B1	O5	1.501348
O5	H7	1.048257
O5	H6	1.021651
H8	O16	0.977966
H9	O18	0.959456
O10	H11	0.975237
O10	H14	0.983938
O12	H13	0.988961
O12	H15	0.960376
O16	H17	0.959696
O18	H19	0.976057
O20	H22	0.961105
O20	H21	0.973551
O23	H25	0.969881
O23	H24	0.961598
O26	H27	0.990441
O26	H28	0.959456

Total SCF energy

	Value	Units
Total Energy	-934.26806584	Eh
Nuclear Repulsion	948.20037055	Eh
Electronic Energy	-1882.46843639	Eh
One Electron Energy	-3184.27952375	Eh
Two Electron Energy	1301.81108736	Eh
Potential Energy	-1862.89885586	Eh
Kinetic Energy	928.63079002	Eh
Virial Ratio	2.00607052

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.90181	18.42728	-1.47453
y	-0.46756	1.27602	0.80846
z	-6.90037	5.37710	-1.52327
μ [Debye]			5.76725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26806584	Eh
Dispersion correction	-0.01172641	Eh
Final Single Point Energy	-934.18144604	Eh
Nuclear Repulsion	948.20037055	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF14_orca
B	1.776067	-0.040116	0.653546
F	2.609283	0.479592	1.602450
F	0.978217	1.029065	0.106740
F	2.424741	-0.672391	-0.385992
O	0.866176	-1.034027	1.315498
H	0.452360	-0.700314	2.187936
H	0.127034	-1.479787	0.720602
H	0.534680	1.095814	-1.526040
H	-2.725049	0.366796	-3.239917
O	-0.912762	-2.010812	-0.116232
H	-1.666719	-1.392222	-0.119435
O	-0.257427	-0.040580	3.364098
H	-0.828271	0.632949	2.918519
H	-0.554074	-2.035782	-1.032090
H	0.380390	0.446576	3.891543
O	0.226184	1.049917	-2.452951
H	0.825300	1.599766	-2.962603
O	-2.531457	0.994224	-2.540357
H	-1.568403	1.146430	-2.586360
O	-1.600548	1.668199	1.801163
H	-2.118421	1.121499	1.184117
H	-0.863928	1.992033	1.275583
O	0.373258	-1.810615	-2.502615
H	1.262914	-2.003018	-2.192486
H	0.375362	-0.851309	-2.645356
O	-2.861571	-0.006374	-0.108574
H	-2.822475	0.394059	-1.013624
H	-3.780695	-0.221557	0.063079

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	1.441773
B1	F2	1.365564
B1	F4	1.378836
B1	O5	1.501313
O5	H7	1.048301
O5	H6	1.021644
H8	O16	0.977978
H9	O18	0.959441
O10	H11	0.975251
O10	H14	0.983909
O12	H13	0.988961
O12	H15	0.960380
O16	H17	0.959697
O18	H19	0.976092
O20	H22	0.961099
O20	H21	0.973560
O23	H25	0.969870
O23	H24	0.961606
O26	H27	0.990450
O26	H28	0.959457

Total SCF energy

	Value	Units
Total Energy	-934.26806361	Eh
Nuclear Repulsion	948.21514372	Eh
Electronic Energy	-1882.48320733	Eh
One Electron Energy	-3184.30733035	Eh
Two Electron Energy	1301.82412302	Eh
Potential Energy	-1862.89879498	Eh
Kinetic Energy	928.63073137	Eh
Virial Ratio	2.00607059

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.90159	18.42749	-1.47410
y	-0.46708	1.27514	0.80807
z	-6.89756	5.37617	-1.52139
μ [Debye]			5.76298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26806361	Eh
Dispersion correction	-0.0117271	Eh
Final Single Point Energy	-934.18143891	Eh
Nuclear Repulsion	948.21514372	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF14_orca
B	1.776042	-0.040179	0.653395
F	2.609214	0.479580	1.602312
F	0.978219	1.029009	0.106501
F	2.424760	-0.672467	-0.386128
O	0.866140	-1.034053	1.315328
H	0.452428	-0.700322	2.187794
H	0.126769	-1.479721	0.720539
H	0.534625	1.095555	-1.526078
H	-2.725673	0.367899	-3.239667
O	-0.912759	-2.010684	-0.116366
H	-1.666552	-1.391883	-0.119854
O	-0.257361	-0.040650	3.363967
H	-0.828573	0.632432	2.918160
H	-0.553924	-2.036142	-1.032152
H	0.380307	0.447038	3.891088
O	0.226033	1.049701	-2.452969
H	0.825078	1.599595	-2.962632
O	-2.531535	0.994818	-2.539827
H	-1.568323	1.146245	-2.585709
O	-1.600607	1.668057	1.801112
H	-2.118645	1.121704	1.183870
H	-0.864133	1.992259	1.275543
O	0.374057	-1.811087	-2.502236
H	1.263812	-2.003073	-2.192133
H	0.375737	-0.851772	-2.645024
O	-2.861679	-0.006250	-0.108363
H	-2.822536	0.394114	-1.013450
H	-3.780755	-0.221710	0.063225

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	1.441797
B1	F2	1.365565
B1	F4	1.378851
B1	O5	1.501287
O5	H7	1.048362
O5	H6	1.021631
H8	O16	0.977987
H9	O18	0.959423
O10	H11	0.975259
O10	H14	0.983908
O12	H13	0.988972
O12	H15	0.960373
O16	H17	0.959685
O18	H19	0.976121
O20	H22	0.961105
O20	H21	0.973577
O23	H25	0.969885
O23	H24	0.961606
O26	H27	0.990457
O26	H28	0.959461

Total SCF energy

	Value	Units
Total Energy	-934.26807273	Eh
Nuclear Repulsion	948.23049459	Eh
Electronic Energy	-1882.49856732	Eh
One Electron Energy	-3184.33800947	Eh
Two Electron Energy	1301.83944215	Eh
Potential Energy	-1862.89888861	Eh
Kinetic Energy	928.63081588	Eh
Virial Ratio	2.00607050

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.90216	18.42710	-1.47505
y	-0.46639	1.27453	0.80814
z	-6.89684	5.37443	-1.52241
μ [Debye]			5.76635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26807273	Eh
Dispersion correction	-0.01172751	Eh
Final Single Point Energy	-934.18144373	Eh
Nuclear Repulsion	948.23049459	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF14_orca
B	1.776042	-0.040179	0.653395
F	2.609214	0.479580	1.602312
F	0.978219	1.029009	0.106501
F	2.424760	-0.672467	-0.386128
O	0.866140	-1.034053	1.315328
H	0.452428	-0.700322	2.187794
H	0.126769	-1.479721	0.720539
H	0.534625	1.095555	-1.526078
H	-2.725673	0.367899	-3.239667
O	-0.912759	-2.010684	-0.116366
H	-1.666552	-1.391883	-0.119854
O	-0.257361	-0.040650	3.363967
H	-0.828573	0.632432	2.918160
H	-0.553924	-2.036142	-1.032152
H	0.380307	0.447038	3.891088
O	0.226033	1.049701	-2.452969
H	0.825078	1.599595	-2.962632
O	-2.531535	0.994818	-2.539827
H	-1.568323	1.146245	-2.585709
O	-1.600607	1.668057	1.801112
H	-2.118645	1.121704	1.183870
H	-0.864133	1.992259	1.275543
O	0.374057	-1.811087	-2.502236
H	1.263812	-2.003073	-2.192133
H	0.375737	-0.851772	-2.645024
O	-2.861679	-0.006250	-0.108363
H	-2.822536	0.394114	-1.013450
H	-3.780755	-0.221710	0.063225

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	1.441797
B1	F2	1.365565
B1	F4	1.378851
B1	O5	1.501287
O5	H7	1.048362
O5	H6	1.021631
H8	O16	0.977987
H9	O18	0.959423
O10	H11	0.975259
O10	H14	0.983908
O12	H13	0.988972
O12	H15	0.960373
O16	H17	0.959685
O18	H19	0.976121
O20	H22	0.961105
O20	H21	0.973577
O23	H25	0.969885
O23	H24	0.961606
O26	H27	0.990457
O26	H28	0.959461

Total SCF energy

	Value	Units
Total Energy	-934.26807183	Eh
Nuclear Repulsion	948.23049459	Eh
Electronic Energy	-1882.49856642	Eh
One Electron Energy	-3184.33802320	Eh
Two Electron Energy	1301.83945678	Eh
Potential Energy	-1862.89882581	Eh
Kinetic Energy	928.63075398	Eh
Virial Ratio	2.00607057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.90216	18.42713	-1.47502
y	-0.46639	1.27446	0.80807
z	-6.89684	5.37442	-1.52242
μ [Debye]			5.76626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26807183	Eh
Dispersion correction	-0.01172751	Eh
Final Single Point Energy	-934.18144282	Eh
Nuclear Repulsion	948.23049459	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