/9H2O/9Agua-BF3/gas CONF17

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF17_orca
B	-0.006885	-1.461726	0.068771
F	1.228593	-2.062363	-0.046434
F	-1.016871	-2.421479	0.180090
F	-0.052014	-0.607904	1.163737
O	-0.267953	-0.644706	-1.182384
H	-0.495858	0.354525	-1.054196
H	0.447185	-0.751746	-1.932268
H	-3.404254	-1.100229	-1.064566
H	3.237016	0.745113	-0.979461
H	0.103732	2.220528	1.908801
O	1.508280	-0.855701	-2.921353
H	2.244292	-0.250995	-2.618515
O	-0.850297	1.788917	-0.881787
H	-1.702775	1.798233	-0.409422
H	1.870377	-1.745698	-2.878391
H	-0.213568	2.175469	-0.248835
O	3.371896	0.694890	-1.957465
H	3.388018	1.599071	-2.275542
O	-3.439019	-1.115061	-0.104790
H	-2.689099	-1.679388	0.144031
O	0.763664	2.545185	1.239281
H	0.999403	3.438315	1.498380
O	-1.134563	1.615647	2.831737
H	-0.867507	0.705042	2.986471
H	-1.886584	1.541499	2.215496
O	-3.050452	1.354580	0.784683
H	-3.229115	0.418331	0.512094
H	-3.901830	1.793873	0.832185
O	2.871882	0.761244	0.664355
H	2.153073	1.367392	0.916178
H	2.555563	-0.116632	0.893949

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	F4	1.389244
B1	F2	1.378566
B1	F3	1.397709
B1	O5	1.516927
O5	H6	1.032877
O5	H7	1.041732
H8	O19	0.960520
H9	O17	0.988538
H10	O21	0.994570
O11	H15	0.961798
O11	H12	0.999547
O13	H16	0.977484
O13	H14	0.974646
O17	H18	0.958632
O19	H20	0.970957
O21	H22	0.959368
O23	H24	0.961490
O23	H25	0.975083
O26	H28	0.959208
O26	H27	0.991356
O29	H30	0.973405
O29	H31	0.960956

Total SCF energy

	Value	Units
Total Energy	-1010.55602917	Eh
Nuclear Repulsion	1093.77216839	Eh
Electronic Energy	-2104.32819756	Eh
One Electron Energy	-3580.56629953	Eh
Two Electron Energy	1476.23810197	Eh
Potential Energy	-2014.99566647	Eh
Kinetic Energy	1004.43963729	Eh
Virial Ratio	2.00608936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.33072	0.31869	-1.01202
y	17.74700	-16.04977	1.69723
z	-2.69805	2.47520	-0.22285
μ [Debye]			5.05457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55602917	Eh
Dispersion correction	-0.01325317	Eh
Final Single Point Energy	-1010.4606361	Eh
Nuclear Repulsion	1093.77216839	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF17_orca
B	-0.004047	-1.460671	0.068656
F	1.230167	-2.063490	-0.048969
F	-1.015412	-2.419270	0.185635
F	-0.045192	-0.604122	1.162484
O	-0.267837	-0.645689	-1.182757
H	-0.495909	0.353326	-1.054808
H	0.446316	-0.752629	-1.933374
H	-3.404928	-1.098754	-1.065779
H	3.235006	0.745215	-0.977013
H	0.101452	2.222057	1.908218
O	1.506788	-0.854285	-2.923622
H	2.242554	-0.250291	-2.619544
O	-0.852081	1.788461	-0.882475
H	-1.704453	1.796642	-0.409638
H	1.868605	-1.743345	-2.881538
H	-0.215544	2.175026	-0.249347
O	3.368093	0.693050	-1.955350
H	3.394609	1.596236	-2.273934
O	-3.439248	-1.113097	-0.106118
H	-2.690330	-1.678232	0.143946
O	0.760984	2.545530	1.237712
H	0.999673	3.438030	1.495503
O	-1.134538	1.614686	2.833342
H	-0.864858	0.704477	2.984495
H	-1.886799	1.540375	2.217558
O	-3.050632	1.354039	0.784917
H	-3.229302	0.417477	0.512295
H	-3.901462	1.794210	0.831717
O	2.872244	0.761008	0.667066
H	2.151638	1.365646	0.917008
H	2.558780	-0.117391	0.898541

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	F4	1.389902
B1	F2	1.378590
B1	F3	1.398376
B1	O5	1.516514
O5	H6	1.032676
O5	H7	1.041574
H8	O19	0.960382
H9	O17	0.988725
H10	O21	0.994583
O11	H15	0.960786
O11	H12	0.999312
O13	H16	0.977478
O13	H14	0.974772
O17	H18	0.958094
O19	H20	0.970973
O21	H22	0.959158
O23	H24	0.961278
O23	H25	0.974992
O26	H28	0.959089
O26	H27	0.991662
O29	H30	0.973309
O29	H31	0.960950

Total SCF energy

	Value	Units
Total Energy	-1010.55602539	Eh
Nuclear Repulsion	1093.83193334	Eh
Electronic Energy	-2104.38795873	Eh
One Electron Energy	-3580.69131291	Eh
Two Electron Energy	1476.30335418	Eh
Potential Energy	-2014.99677235	Eh
Kinetic Energy	1004.44074695	Eh
Virial Ratio	2.00608824

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34850	0.34622	-1.00228
y	17.73273	-16.04034	1.69239
z	-2.70372	2.47561	-0.22811
μ [Debye]			5.03301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55602539	Eh
Dispersion correction	-0.01325358	Eh
Final Single Point Energy	-1010.46063971	Eh
Nuclear Repulsion	1093.83193334	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF17_orca
B	-0.004047	-1.460671	0.068656
F	1.230167	-2.063490	-0.048969
F	-1.015412	-2.419270	0.185635
F	-0.045192	-0.604122	1.162484
O	-0.267837	-0.645689	-1.182757
H	-0.495909	0.353326	-1.054808
H	0.446316	-0.752629	-1.933374
H	-3.404928	-1.098754	-1.065779
H	3.235006	0.745215	-0.977013
H	0.101452	2.222057	1.908218
O	1.506788	-0.854285	-2.923622
H	2.242554	-0.250291	-2.619544
O	-0.852081	1.788461	-0.882475
H	-1.704453	1.796642	-0.409638
H	1.868605	-1.743345	-2.881538
H	-0.215544	2.175026	-0.249347
O	3.368093	0.693050	-1.955350
H	3.394609	1.596236	-2.273934
O	-3.439248	-1.113097	-0.106118
H	-2.690330	-1.678232	0.143946
O	0.760984	2.545530	1.237712
H	0.999673	3.438030	1.495503
O	-1.134538	1.614686	2.833342
H	-0.864858	0.704477	2.984495
H	-1.886799	1.540375	2.217558
O	-3.050632	1.354039	0.784917
H	-3.229302	0.417477	0.512295
H	-3.901462	1.794210	0.831717
O	2.872244	0.761008	0.667066
H	2.151638	1.365646	0.917008
H	2.558780	-0.117391	0.898541

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	F4	1.389902
B1	F2	1.378590
B1	F3	1.398376
B1	O5	1.516514
O5	H6	1.032676
O5	H7	1.041574
H8	O19	0.960382
H9	O17	0.988725
H10	O21	0.994583
O11	H15	0.960786
O11	H12	0.999312
O13	H16	0.977478
O13	H14	0.974772
O17	H18	0.958094
O19	H20	0.970973
O21	H22	0.959158
O23	H24	0.961278
O23	H25	0.974992
O26	H28	0.959089
O26	H27	0.991662
O29	H30	0.973309
O29	H31	0.960950

Total SCF energy

	Value	Units
Total Energy	-1010.55603798	Eh
Nuclear Repulsion	1093.83193334	Eh
Electronic Energy	-2104.38797132	Eh
One Electron Energy	-3580.69189785	Eh
Two Electron Energy	1476.30392653	Eh
Potential Energy	-2014.99752809	Eh
Kinetic Energy	1004.44149011	Eh
Virial Ratio	2.00608751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34850	0.34616	-1.00233
y	17.73273	-16.04031	1.69243
z	-2.70372	2.47566	-0.22806
μ [Debye]			5.03314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55603798	Eh
Dispersion correction	-0.01325358	Eh
Final Single Point Energy	-1010.4606523	Eh
Nuclear Repulsion	1093.83193334	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498043
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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

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