/3H2O/3Agua-BF3/water CONF1_orca

Title:	/3H2O/3Agua-BF3/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495973
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H6BF3O3
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]

13
/3H2O/3Agua-BF3/water CONF1_orca
B	-0.000034	-0.995403	0.054447
F	-0.000027	-0.801605	1.429223
F	1.147781	-1.659751	-0.340709
F	-1.147556	-1.660266	-0.340605
O	-0.000431	0.344428	-0.665800
H	-0.833032	0.909666	-0.486803
H	0.831966	0.909962	-0.486815
H	2.139693	1.661506	0.808947
O	-2.117440	1.673677	-0.157029
H	-2.138802	1.659067	0.807792
H	-2.840405	1.087156	-0.418504
O	2.115958	1.673803	-0.157187
H	2.839937	1.087725	-0.417635

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	1.383830
B1	F2	1.388368
B1	F4	1.383805
B1	O5	1.521152
O5	H6	1.022134
O5	H7	1.022130
H8	O12	0.966504
O9	H11	0.966982
O9	H10	0.965168
O12	H13	0.967195

Solvation input


CPCM Dielectric	-0.05723283Eh
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	-552.85850756	Eh
Nuclear Repulsion	353.70005358	Eh
Electronic Energy	-906.55856114	Eh
One Electron Energy	-1472.67320113	Eh
Two Electron Energy	566.11463999	Eh
Potential Energy	-1102.35864111	Eh
Kinetic Energy	549.50013355	Eh
Virial Ratio	2.00611169

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00030	0.00248	0.00218
y	11.88568	-9.31586	2.56982
z	-0.91081	1.57313	0.66232
μ [Debye]			6.74542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85850756	Eh
Dispersion correction	-0.00399972	Eh
Final Single Point Energy	-552.8187	Eh
CPCM Dielectric	-0.05723283	Eh
Nuclear Repulsion	353.70005358	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF1_orca
B	0.000021	-0.998049	0.051441
F	-0.000144	-0.796880	1.425770
F	1.148051	-1.665545	-0.340369
F	-1.147630	-1.666073	-0.340555
O	-0.000118	0.341159	-0.667930
H	-0.832899	0.904643	-0.485507
H	0.832373	0.905002	-0.484935
H	2.157730	1.667493	0.811984
O	-2.116440	1.670263	-0.152638
H	-2.158115	1.665847	0.811996
H	-2.843109	1.095441	-0.424002
O	2.115445	1.670802	-0.152754
H	2.842444	1.095868	-0.423182

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	O5	1.520188
B1	F3	1.384572
B1	F4	1.384565
B1	F2	1.388974
O5	H7	1.021982
O5	H6	1.021918
H8	O12	0.965670
O9	H11	0.965457
O9	H10	0.965544
O12	H13	0.965509

Solvation input


CPCM Dielectric	-0.05706223Eh
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	-552.85855319	Eh
Nuclear Repulsion	353.61334782	Eh
Electronic Energy	-906.47190102	Eh
One Electron Energy	-1472.54119126	Eh
Two Electron Energy	566.06929025	Eh
Potential Energy	-1102.35915377	Eh
Kinetic Energy	549.50060058	Eh
Virial Ratio	2.00611092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00152	0.00187	0.00035
y	11.91710	-9.31361	2.60350
z	-0.90647	1.55365	0.64718
μ [Debye]			6.81896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85855319	Eh
Dispersion correction	-0.00399126	Eh
Final Single Point Energy	-552.8187899	Eh
CPCM Dielectric	-0.05706223	Eh
Nuclear Repulsion	353.61334782	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF1_orca
B	0.000072	-0.999945	0.050265
F	0.000087	-0.797263	1.425182
F	1.147417	-1.669675	-0.341647
F	-1.147094	-1.670042	-0.341532
O	-0.000081	0.339477	-0.666697
H	-0.832515	0.901109	-0.477438
H	0.832419	0.901242	-0.477556
H	2.174363	1.671860	0.812545
O	-2.116937	1.667890	-0.151187
H	-2.175482	1.670597	0.812577
H	-2.846766	1.102831	-0.432487
O	2.116090	1.668530	-0.150975
H	2.846031	1.103369	-0.431736

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	1.385111
B1	F2	1.389776
B1	F4	1.385108
B1	O5	1.519239
O5	H6	1.021859
O5	H7	1.021964
H8	O12	0.965286
O9	H11	0.964921
O9	H10	0.965544
O12	H13	0.964908

Solvation input


CPCM Dielectric	-0.05710235Eh
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	-552.85857784	Eh
Nuclear Repulsion	353.49432730	Eh
Electronic Energy	-906.35290514	Eh
One Electron Energy	-1472.33817878	Eh
Two Electron Energy	565.98527364	Eh
Potential Energy	-1102.35964667	Eh
Kinetic Energy	549.50106883	Eh
Virial Ratio	2.00611010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00213	0.00193	-0.00020
y	11.94665	-9.31330	2.63335
z	-0.90338	1.54277	0.63939
μ [Debye]			6.88793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85857784	Eh
Dispersion correction	-0.00398324	Eh
Final Single Point Energy	-552.81883797	Eh
CPCM Dielectric	-0.05710235	Eh
Nuclear Repulsion	353.4943273	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF1_orca
B	0.000089	-1.002455	0.051591
F	-0.000228	-0.802278	1.427286
F	1.147104	-1.672325	-0.341721
F	-1.146412	-1.672967	-0.342124
O	-0.000127	0.337902	-0.662359
H	-0.833318	0.898126	-0.471016
H	0.832558	0.898752	-0.470286
H	2.188518	1.672483	0.812570
O	-2.115789	1.668124	-0.149634
H	-2.189339	1.670972	0.812578
H	-2.847902	1.112426	-0.444172
O	2.115126	1.668500	-0.149638
H	2.847321	1.112731	-0.443768

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	O5	1.518645
B1	F3	1.385303
B1	F4	1.385302
B1	F2	1.390183
O5	H7	1.022159
O5	H6	1.022091
H8	O12	0.965011
O9	H11	0.965164
O9	H10	0.965023
O12	H13	0.965143

Solvation input


CPCM Dielectric	-0.05716566Eh
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	-552.85857235	Eh
Nuclear Repulsion	353.38474717	Eh
Electronic Energy	-906.24331952	Eh
One Electron Energy	-1472.14925675	Eh
Two Electron Energy	565.90593723	Eh
Potential Energy	-1102.35961023	Eh
Kinetic Energy	549.50103788	Eh
Virial Ratio	2.00611015

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00245	0.00177	-0.00068
y	11.97606	-9.32120	2.65486
z	-0.91757	1.53912	0.62155
μ [Debye]			6.93058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85857235	Eh
Dispersion correction	-0.00397624	Eh
Final Single Point Energy	-552.81885917	Eh
CPCM Dielectric	-0.05716566	Eh
Nuclear Repulsion	353.38474717	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF1_orca
B	0.000087	-1.004570	0.053657
F	0.000236	-0.809481	1.429923
F	1.147016	-1.673040	-0.342043
F	-1.146720	-1.673443	-0.341721
O	-0.000184	0.337908	-0.656179
H	-0.833317	0.898623	-0.464894
H	0.833159	0.898562	-0.465555
H	2.194438	1.670304	0.811338
O	-2.115038	1.669454	-0.150518
H	-2.195505	1.669230	0.810872
H	-2.846750	1.117844	-0.453026
O	2.114098	1.669996	-0.150104
H	2.846079	1.118610	-0.452446

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	1.385235
B1	F2	1.390024
B1	F4	1.385237
B1	O5	1.518590
O5	H6	1.022302
O5	H7	1.022316
H8	O12	0.964793
O9	H11	0.964980
O9	H10	0.964752
O12	H13	0.965004

Solvation input


CPCM Dielectric	-0.05722693Eh
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	-552.85855747	Eh
Nuclear Repulsion	353.32940567	Eh
Electronic Energy	-906.18796314	Eh
One Electron Energy	-1472.04846225	Eh
Two Electron Energy	565.86049911	Eh
Potential Energy	-1102.36323678	Eh
Kinetic Energy	549.50467932	Eh
Virial Ratio	2.00610346

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00220	0.00206	-0.00014
y	11.99496	-9.33282	2.66213
z	-0.93309	1.54253	0.60945
μ [Debye]			6.94166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85855747	Eh
Dispersion correction	-0.00397303	Eh
Final Single Point Energy	-552.81887053	Eh
CPCM Dielectric	-0.05722693	Eh
Nuclear Repulsion	353.32940567	Eh

JOB |

Atomic coordinates [Å]

13
/3H2O/3Agua-BF3/water CONF1_orca
B	0.000087	-1.004570	0.053657
F	0.000236	-0.809481	1.429923
F	1.147016	-1.673040	-0.342043
F	-1.146720	-1.673443	-0.341721
O	-0.000184	0.337908	-0.656179
H	-0.833317	0.898623	-0.464894
H	0.833159	0.898562	-0.465555
H	2.194438	1.670304	0.811338
O	-2.115038	1.669454	-0.150518
H	-2.195505	1.669230	0.810872
H	-2.846750	1.117844	-0.453026
O	2.114098	1.669996	-0.150104
H	2.846079	1.118610	-0.452446

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	1.385235
B1	F2	1.390024
B1	F4	1.385237
B1	O5	1.518590
O5	H6	1.022302
O5	H7	1.022316
H8	O12	0.964793
O9	H11	0.964980
O9	H10	0.964752
O12	H13	0.965004

Solvation input


CPCM Dielectric	-0.05724547Eh
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	-552.85854143	Eh
Nuclear Repulsion	353.32940567	Eh
Electronic Energy	-906.18794710	Eh
One Electron Energy	-1472.04777206	Eh
Two Electron Energy	565.85982497	Eh
Potential Energy	-1102.36226222	Eh
Kinetic Energy	549.50372080	Eh
Virial Ratio	2.00610518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00220	0.00207	-0.00013
y	11.99496	-9.33282	2.66213
z	-0.93309	1.54232	0.60924
μ [Debye]			6.94154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.85854143	Eh
Dispersion correction	-0.00397303	Eh
Final Single Point Energy	-552.81885449	Eh
CPCM Dielectric	-0.05724547	Eh
Nuclear Repulsion	353.32940567	Eh

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