/7H2O/7H2O-BF3/water CONF18

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF18_orca
O	0.578965	1.350191	1.779651
H	1.181978	0.527356	1.883767
H	0.921449	1.815456	0.896066
H	1.518470	-1.455610	1.773806
O	2.597459	-0.200968	-0.841383
H	2.045869	-0.925145	-1.221240
O	-1.737052	0.424676	1.220728
H	-0.356344	0.992327	1.576448
H	3.485429	-0.334292	-1.188124
H	-2.160358	0.192082	2.054844
O	2.108434	-0.693158	1.794330
H	2.408547	-0.589795	0.861504
O	-0.861999	2.583508	-1.757843
H	-1.178010	1.684844	-1.593480
H	-1.399665	3.131312	-1.176337
O	1.438568	2.293186	-0.355334
H	0.645281	2.429367	-0.926569
H	1.879722	1.488080	-0.694753
O	1.020104	-2.240972	-1.650453
H	0.461843	-1.903399	-2.358765
H	0.433753	-2.261194	-0.883489
B	-1.787916	-0.661421	0.256884
F	-1.365913	-0.153674	-0.989296
F	-0.912397	-1.715422	0.613677
F	-3.077721	-1.182994	0.129597

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	1.025438
O1	H3	1.055694
O1	H8	1.021842
H4	O11	0.964267
O5	H6	0.986395
O5	H9	0.962546
O7	H10	0.963866
O7	B22	1.452993
O11	H12	0.985351
O13	H15	0.962976
O13	H14	0.966683
O16	H18	0.978784
O16	H17	0.986995
O19	H21	0.965635
O19	H20	0.962973
B22	F25	1.397082
B22	F24	1.415893
B22	F23	1.410269

Solvation input


CPCM Dielectric	-0.06813468Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02640085	Eh
Nuclear Repulsion	811.79196707	Eh
Electronic Energy	-1669.81836792	Eh
One Electron Energy	-2806.40180815	Eh
Two Electron Energy	1136.58344023	Eh
Potential Energy	-1710.71762961	Eh
Kinetic Energy	852.69122876	Eh
Virial Ratio	2.00625686

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.10833	-15.42513	1.68321
y	8.07741	-7.87401	0.20340
z	-0.90486	0.95828	0.05342
μ [Debye]			4.31164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02640085	Eh
Dispersion correction	-0.01014135	Eh
Final Single Point Energy	-857.94868681	Eh
CPCM Dielectric	-0.06813468	Eh
Nuclear Repulsion	811.79196707	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF18_orca
O	0.579408	1.349729	1.778400
H	1.179466	0.524622	1.880500
H	0.917533	1.812501	0.891941
H	1.517593	-1.455121	1.775031
O	2.597521	-0.202263	-0.841801
H	2.049216	-0.929052	-1.220890
O	-1.738635	0.425733	1.221147
H	-0.358041	0.994489	1.579363
H	3.486435	-0.333656	-1.186824
H	-2.159656	0.191429	2.055884
O	2.108955	-0.693775	1.795915
H	2.405709	-0.587569	0.862487
O	-0.860148	2.583702	-1.757792
H	-1.177961	1.685552	-1.594191
H	-1.398432	3.132295	-1.177565
O	1.442238	2.292103	-0.354850
H	0.647306	2.437797	-0.921760
H	1.873297	1.483269	-0.698051
O	1.019280	-2.241300	-1.651743
H	0.460669	-1.902412	-2.359152
H	0.433626	-2.261673	-0.884269
B	-1.787027	-0.660556	0.257226
F	-1.369542	-0.152112	-0.990144
F	-0.906061	-1.710337	0.612841
F	-3.074252	-1.189055	0.132534

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	1.025327
O1	H3	1.055602
O1	H8	1.022067
H4	O11	0.964258
O5	H6	0.986189
O5	H9	0.962535
O7	H10	0.963817
O7	B22	1.453103
O11	H12	0.985206
O13	H15	0.962999
O13	H14	0.966666
O16	H18	0.978678
O16	H17	0.987183
O19	H21	0.965620
O19	H20	0.962974
B22	F25	1.397071
B22	F24	1.415840
B22	F23	1.410227

Solvation input


CPCM Dielectric	-0.06823768Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02642262	Eh
Nuclear Repulsion	811.83511613	Eh
Electronic Energy	-1669.86153875	Eh
One Electron Energy	-2806.47727038	Eh
Two Electron Energy	1136.61573163	Eh
Potential Energy	-1710.71830199	Eh
Kinetic Energy	852.69187937	Eh
Virial Ratio	2.00625612

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.08239	-15.41835	1.66404
y	8.07813	-7.86831	0.20982
z	-0.90837	0.96086	0.05249
μ [Debye]			4.26524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02642262	Eh
Dispersion correction	-0.01014319	Eh
Final Single Point Energy	-857.94868251	Eh
CPCM Dielectric	-0.06823768	Eh
Nuclear Repulsion	811.83511613	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF18_orca
O	0.579077	1.350245	1.778845
H	1.178939	0.525147	1.881844
H	0.920279	1.813818	0.893895
H	1.516376	-1.455472	1.775478
O	2.597174	-0.202373	-0.841146
H	2.047191	-0.927259	-1.221377
O	-1.738937	0.425916	1.220819
H	-0.357995	0.995562	1.577409
H	3.485644	-0.334774	-1.186943
H	-2.159391	0.191314	2.055785
O	2.107736	-0.694111	1.796166
H	2.405870	-0.589212	0.863033
O	-0.861633	2.585390	-1.758339
H	-1.178250	1.686891	-1.594259
H	-1.398511	3.133258	-1.176172
O	1.439907	2.292271	-0.355641
H	0.645759	2.430007	-0.925324
H	1.878498	1.486026	-0.695417
O	1.019378	-2.241475	-1.652292
H	0.460730	-1.902751	-2.359761
H	0.433655	-2.261765	-0.884857
B	-1.786262	-0.660612	0.257163
F	-1.370567	-0.151687	-0.990581
F	-0.903414	-1.708985	0.612429
F	-3.072755	-1.191028	0.133478

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	1.025295
O1	H3	1.055678
O1	H8	1.021998
H4	O11	0.964264
O5	H6	0.986163
O5	H9	0.962541
O7	H10	0.963840
O7	B22	1.453071
O11	H12	0.985203
O13	H15	0.962972
O13	H14	0.966679
O16	H18	0.978693
O16	H17	0.987006
O19	H21	0.965629
O19	H20	0.962982
B22	F25	1.397034
B22	F24	1.415882
B22	F23	1.410203

Solvation input


CPCM Dielectric	-0.06818623Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02643237	Eh
Nuclear Repulsion	811.85113662	Eh
Electronic Energy	-1669.87756898	Eh
One Electron Energy	-2806.51022548	Eh
Two Electron Energy	1136.63265650	Eh
Potential Energy	-1710.71858554	Eh
Kinetic Energy	852.69215318	Eh
Virial Ratio	2.00625581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.08200	-15.40824	1.67376
y	8.07556	-7.86934	0.20622
z	-0.90705	0.96192	0.05487
μ [Debye]			4.28880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02643237	Eh
Dispersion correction	-0.01014324	Eh
Final Single Point Energy	-857.94868768	Eh
CPCM Dielectric	-0.06818623	Eh
Nuclear Repulsion	811.85113662	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF18_orca
O	0.579077	1.350245	1.778845
H	1.178939	0.525147	1.881844
H	0.920279	1.813818	0.893895
H	1.516376	-1.455472	1.775478
O	2.597174	-0.202373	-0.841146
H	2.047191	-0.927259	-1.221377
O	-1.738937	0.425916	1.220819
H	-0.357995	0.995562	1.577409
H	3.485644	-0.334774	-1.186943
H	-2.159391	0.191314	2.055785
O	2.107736	-0.694111	1.796166
H	2.405870	-0.589212	0.863033
O	-0.861633	2.585390	-1.758339
H	-1.178250	1.686891	-1.594259
H	-1.398511	3.133258	-1.176172
O	1.439907	2.292271	-0.355641
H	0.645759	2.430007	-0.925324
H	1.878498	1.486026	-0.695417
O	1.019378	-2.241475	-1.652292
H	0.460730	-1.902751	-2.359761
H	0.433655	-2.261765	-0.884857
B	-1.786262	-0.660612	0.257163
F	-1.370567	-0.151687	-0.990581
F	-0.903414	-1.708985	0.612429
F	-3.072755	-1.191028	0.133478

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	1.025295
O1	H3	1.055678
O1	H8	1.021998
H4	O11	0.964264
O5	H6	0.986163
O5	H9	0.962541
O7	H10	0.963840
O7	B22	1.453071
O11	H12	0.985203
O13	H15	0.962972
O13	H14	0.966679
O16	H18	0.978693
O16	H17	0.987006
O19	H21	0.965629
O19	H20	0.962982
B22	F25	1.397034
B22	F24	1.415882
B22	F23	1.410203

Solvation input


CPCM Dielectric	-0.06819312Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02642048	Eh
Nuclear Repulsion	811.85113662	Eh
Electronic Energy	-1669.87755709	Eh
One Electron Energy	-2806.50990896	Eh
Two Electron Energy	1136.63235187	Eh
Potential Energy	-1710.71818130	Eh
Kinetic Energy	852.69176082	Eh
Virial Ratio	2.00625626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.08200	-15.40858	1.67342
y	8.07556	-7.86911	0.20645
z	-0.90705	0.96202	0.05497
μ [Debye]			4.28801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02642048	Eh
Dispersion correction	-0.01014324	Eh
Final Single Point Energy	-857.94867579	Eh
CPCM Dielectric	-0.06819312	Eh
Nuclear Repulsion	811.85113662	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496401
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results