/9H2O/7H2O-OH-H3O-BF3/water CONF50

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF50_orca
B	0.340125	-1.103956	1.453722
F	0.107102	-0.913594	0.086313
F	-0.631011	-2.010283	1.956657
F	1.603880	-1.695680	1.626946
O	0.245319	0.192758	2.098002
H	0.343682	0.145001	3.054518
H	-1.205772	1.193045	1.488608
H	0.104156	0.573069	-2.664527
O	-1.809785	1.772109	0.982120
H	-0.809271	2.437010	0.055978
O	-2.805158	-2.341446	-0.061171
H	-3.626756	-2.374873	0.440897
H	-2.250571	1.176036	0.337850
H	-2.114448	-2.312941	0.614075
O	-0.607779	1.246130	-2.533947
H	-1.366409	0.767758	-2.142672
O	3.177352	-0.009204	-0.875396
H	4.115694	0.026653	-1.092080
H	3.087682	-0.743932	-0.254707
O	-2.750285	0.181036	-1.071477
H	-2.772745	-0.750813	-0.752259
H	-3.645653	0.374660	-1.367544
O	1.977761	1.956005	0.673666
H	2.476277	1.330538	0.110284
H	1.497475	1.383647	1.301664
O	-0.075294	2.738198	-0.605562
H	0.803984	2.450365	-0.154576
H	-0.229796	2.132630	-1.449974
O	1.354709	-0.570965	-2.912592
H	2.033624	-0.379768	-2.238206
H	0.950417	-1.396557	-2.618046

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	1.406137
B1	F2	1.400123
B1	O5	1.451052
B1	F3	1.420379
O5	H6	0.962745
H7	O9	0.978099
H8	O15	0.988389
O9	H13	0.982181
H10	O26	1.032992
O11	H14	0.966359
O11	H12	0.963438
O15	H16	0.978496
O17	H18	0.963703
O17	H19	0.965982
O20	H21	0.985265
O20	H22	0.962720
O23	H25	0.976038
O23	H24	0.978328
O26	H28	1.050531
O26	H27	1.029255
O29	H30	0.975848
O29	H31	0.965304

Solvation input


CPCM Dielectric	-0.07886368Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60966752	Eh
Nuclear Repulsion	1099.51691432	Eh
Electronic Energy	-2110.12658184	Eh
One Electron Energy	-3592.47674080	Eh
Two Electron Energy	1482.35015896	Eh
Potential Energy	-2014.87793232	Eh
Kinetic Energy	1004.26826480	Eh
Virial Ratio	2.00631445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.77539	3.61164	-0.16376
y	11.49413	-12.05479	-0.56066
z	-11.97703	12.01163	0.03460
μ [Debye]			1.48723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60966752	Eh
Dispersion correction	-0.01341272	Eh
Final Single Point Energy	-1010.51400904	Eh
CPCM Dielectric	-0.07886368	Eh
Nuclear Repulsion	1099.51691432	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF50_orca
B	0.340083	-1.104370	1.454108
F	0.108849	-0.917284	0.086991
F	-0.628242	-2.013230	1.957694
F	1.604995	-1.693601	1.627606
O	0.244433	0.192563	2.096694
H	0.343370	0.146356	3.053129
H	-1.207695	1.194513	1.488168
H	0.104782	0.571970	-2.665851
O	-1.811300	1.772555	0.980817
H	-0.808731	2.437370	0.056553
O	-2.810814	-2.342875	-0.060115
H	-3.630517	-2.369919	0.443954
H	-2.250066	1.175331	0.336328
H	-2.118282	-2.313517	0.613139
O	-0.606427	1.245866	-2.533719
H	-1.365025	0.766253	-2.143991
O	3.175898	-0.010672	-0.873148
H	4.112769	0.037449	-1.093908
H	3.099491	-0.752493	-0.261350
O	-2.751060	0.178904	-1.071501
H	-2.778156	-0.752146	-0.750347
H	-3.644695	0.376513	-1.369742
O	1.977319	1.957772	0.675360
H	2.476498	1.332924	0.111423
H	1.499017	1.383449	1.303507
O	-0.075007	2.737552	-0.605090
H	0.804611	2.454080	-0.152020
H	-0.226894	2.128545	-1.447220
O	1.354912	-0.571503	-2.913653
H	2.030177	-0.378867	-2.235454
H	0.954249	-1.396856	-2.621996

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	1.406164
B1	F2	1.399099
B1	O5	1.450552
B1	F3	1.420309
O5	H6	0.962648
H7	O9	0.977689
H8	O15	0.988642
O9	H13	0.982119
H10	O26	1.032585
O11	H14	0.966299
O11	H12	0.962668
O15	H16	0.978462
O17	H18	0.963731
O17	H19	0.964590
O20	H21	0.985255
O20	H22	0.962591
O23	H25	0.976314
O23	H24	0.978591
O26	H28	1.050306
O26	H27	1.029251
O29	H30	0.976240
O29	H31	0.962706

Solvation input


CPCM Dielectric	-0.07903736Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60953816	Eh
Nuclear Repulsion	1099.31144429	Eh
Electronic Energy	-2109.92098245	Eh
One Electron Energy	-3592.07829897	Eh
Two Electron Energy	1482.15731652	Eh
Potential Energy	-2014.89118236	Eh
Kinetic Energy	1004.28164421	Eh
Virial Ratio	2.00630092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.77569	3.62380	-0.15188
y	11.51641	-12.05608	-0.53967
z	-11.98862	12.01157	0.02295
μ [Debye]			1.42622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60953816	Eh
Dispersion correction	-0.01340351	Eh
Final Single Point Energy	-1010.51401993	Eh
CPCM Dielectric	-0.07903736	Eh
Nuclear Repulsion	1099.31144429	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF50_orca
B	0.340083	-1.104370	1.454108
F	0.108849	-0.917284	0.086991
F	-0.628242	-2.013230	1.957694
F	1.604995	-1.693601	1.627606
O	0.244433	0.192563	2.096694
H	0.343370	0.146356	3.053129
H	-1.207695	1.194513	1.488168
H	0.104782	0.571970	-2.665851
O	-1.811300	1.772555	0.980817
H	-0.808731	2.437370	0.056553
O	-2.810814	-2.342875	-0.060115
H	-3.630517	-2.369919	0.443954
H	-2.250066	1.175331	0.336328
H	-2.118282	-2.313517	0.613139
O	-0.606427	1.245866	-2.533719
H	-1.365025	0.766253	-2.143991
O	3.175898	-0.010672	-0.873148
H	4.112769	0.037449	-1.093908
H	3.099491	-0.752493	-0.261350
O	-2.751060	0.178904	-1.071501
H	-2.778156	-0.752146	-0.750347
H	-3.644695	0.376513	-1.369742
O	1.977319	1.957772	0.675360
H	2.476498	1.332924	0.111423
H	1.499017	1.383449	1.303507
O	-0.075007	2.737552	-0.605090
H	0.804611	2.454080	-0.152020
H	-0.226894	2.128545	-1.447220
O	1.354912	-0.571503	-2.913653
H	2.030177	-0.378867	-2.235454
H	0.954249	-1.396856	-2.621996

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	1.406164
B1	F2	1.399099
B1	O5	1.450552
B1	F3	1.420309
O5	H6	0.962648
H7	O9	0.977689
H8	O15	0.988642
O9	H13	0.982119
H10	O26	1.032585
O11	H14	0.966299
O11	H12	0.962668
O15	H16	0.978462
O17	H18	0.963731
O17	H19	0.964590
O20	H21	0.985255
O20	H22	0.962591
O23	H25	0.976314
O23	H24	0.978591
O26	H28	1.050306
O26	H27	1.029251
O29	H30	0.976240
O29	H31	0.962706

Solvation input


CPCM Dielectric	-0.07903799Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1010.60951446	Eh
Nuclear Repulsion	1099.31144429	Eh
Electronic Energy	-2109.92095874	Eh
One Electron Energy	-3592.07702729	Eh
Two Electron Energy	1482.15606854	Eh
Potential Energy	-2014.88957056	Eh
Kinetic Energy	1004.28005610	Eh
Virial Ratio	2.00630248

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.77569	3.62366	-0.15203
y	11.51641	-12.05629	-0.53988
z	-11.98862	12.01144	0.02282
μ [Debye]			1.42680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60951446	Eh
Dispersion correction	-0.01340351	Eh
Final Single Point Energy	-1010.51399623	Eh
CPCM Dielectric	-0.07903799	Eh
Nuclear Repulsion	1099.31144429	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF50_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497632
Program:	Orca 5.0.4 - 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

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