/5H2O/5H2O-BF3/water CONF2

Title:	/5H2O/5H2O-BF3/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495487
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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]

19
/5H2O/5H2O-BF3/water CONF2_orca
H	-0.781330	1.171239	-0.575206
O	2.018561	1.963938	0.217735
H	2.684504	2.121817	-0.460733
O	-3.461711	-0.412526	0.504371
H	-2.814842	-0.831235	1.081058
H	2.421967	1.302319	0.828763
H	-3.430797	-0.938405	-0.302510
O	0.105942	0.703253	-0.827335
H	0.893797	1.226473	-0.406109
O	-2.079336	1.797659	-0.219583
H	-2.642365	1.036071	0.057555
H	-1.934358	2.311527	0.583020
O	2.966715	-0.001220	1.803191
H	3.144811	-0.676810	1.141926
H	2.159794	-0.302519	2.233648
B	0.121020	-0.788505	-0.609859
F	-0.915804	-1.320413	-1.355688
F	1.354885	-1.256335	-1.048068
F	-0.054697	-1.092929	0.736207

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.034327
O2	H6	0.986829
O2	H3	0.963704
O4	H7	0.963619
O4	H5	0.962458
O8	H9	1.035329
O8	B16	1.507602
O10	H11	0.986825
O10	H12	0.963976
O13	H14	0.961983
O13	H15	0.962910
B16	F18	1.390437
B16	F19	1.391202
B16	F17	1.383543

Solvation input


CPCM Dielectric	-0.06005879Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43639328	Eh
Nuclear Repulsion	554.40085517	Eh
Electronic Energy	-1259.83724845	Eh
One Electron Energy	-2083.14701651	Eh
Two Electron Energy	823.30976806	Eh
Potential Energy	-1406.57012364	Eh
Kinetic Energy	701.13373036	Eh
Virial Ratio	2.00613672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77636	1.15450	0.37814
y	10.34042	-9.34475	0.99567
z	6.34102	-4.92730	1.41372
μ [Debye]			4.49903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43639328	Eh
Dispersion correction	-0.00665509	Eh
Final Single Point Energy	-705.3827096	Eh
CPCM Dielectric	-0.06005879	Eh
Nuclear Repulsion	554.40085517	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF2_orca
H	-0.782664	1.172328	-0.576509
O	2.017453	1.965016	0.217944
H	2.685205	2.120061	-0.459500
O	-3.465910	-0.411576	0.499912
H	-2.825016	-0.835463	1.080926
H	2.417478	1.299719	0.828758
H	-3.429344	-0.936590	-0.306985
O	0.105125	0.705536	-0.829992
H	0.891926	1.231326	-0.410197
O	-2.080464	1.800342	-0.220185
H	-2.643412	1.036918	0.054746
H	-1.936466	2.310021	0.585159
O	2.967277	-0.003125	1.803219
H	3.152594	-0.680266	1.143787
H	2.160641	-0.310541	2.230654
B	0.125105	-0.785585	-0.606983
F	-0.917901	-1.328931	-1.339972
F	1.353179	-1.254987	-1.056898
F	-0.038056	-1.080802	0.744508

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.034562
O2	H6	0.987792
O2	H3	0.963775
O4	H7	0.963358
O4	H5	0.963329
O8	H9	1.035248
O8	B16	1.507838
O10	H11	0.987580
O10	H12	0.963892
O13	H14	0.963179
O13	H15	0.963258
B16	F18	1.389578
B16	F19	1.392947
B16	F17	1.385770

Solvation input


CPCM Dielectric	-0.06005831Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43646705	Eh
Nuclear Repulsion	554.22709138	Eh
Electronic Energy	-1259.66355843	Eh
One Electron Energy	-2082.80970958	Eh
Two Electron Energy	823.14615115	Eh
Potential Energy	-1406.55755067	Eh
Kinetic Energy	701.12108362	Eh
Virial Ratio	2.00615498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80745	1.18621	0.37876
y	10.31425	-9.33414	0.98011
z	6.30765	-4.90083	1.40682
μ [Debye]			4.46317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43646705	Eh
Dispersion correction	-0.00665263	Eh
Final Single Point Energy	-705.38281573	Eh
CPCM Dielectric	-0.06005831	Eh
Nuclear Repulsion	554.22709138	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF2_orca
H	-0.785918	1.173041	-0.581891
O	2.014224	1.965461	0.219914
H	2.683998	2.119624	-0.455949
O	-3.478804	-0.407961	0.487791
H	-2.852589	-0.838420	1.081286
H	2.411588	1.294318	0.827330
H	-3.426932	-0.933341	-0.318164
O	0.103194	0.708173	-0.835663
H	0.887408	1.238176	-0.416008
O	-2.082677	1.802674	-0.220438
H	-2.646044	1.038413	0.053136
H	-1.938287	2.306781	0.588463
O	2.969809	-0.006581	1.801691
H	3.171338	-0.684068	1.145930
H	2.164000	-0.327645	2.221589
B	0.134504	-0.780838	-0.599727
F	-0.921110	-1.343351	-1.307104
F	1.352846	-1.250748	-1.070552
F	-0.003806	-1.060303	0.760780

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.034902
O2	H6	0.988577
O2	H3	0.963926
O4	H7	0.963472
O4	H5	0.964197
O8	H9	1.035377
O8	B16	1.507912
O10	H11	0.988089
O10	H12	0.963999
O13	H14	0.964171
O13	H15	0.963704
B16	F18	1.388110
B16	F19	1.395783
B16	F17	1.389649

Solvation input


CPCM Dielectric	-0.06003461Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43643027	Eh
Nuclear Repulsion	553.98374104	Eh
Electronic Energy	-1259.42017131	Eh
One Electron Energy	-2082.33957428	Eh
Two Electron Energy	822.91940296	Eh
Potential Energy	-1406.53873159	Eh
Kinetic Energy	701.10230133	Eh
Virial Ratio	2.00618188

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87846	1.25941	0.38094
y	10.26999	-9.31265	0.95734
z	6.22875	-4.83738	1.39138
μ [Debye]			4.40073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43643027	Eh
Dispersion correction	-0.00664824	Eh
Final Single Point Energy	-705.38279019	Eh
CPCM Dielectric	-0.06003461	Eh
Nuclear Repulsion	553.98374104	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF2_orca
H	-0.786359	1.171471	-0.581558
O	2.013302	1.965053	0.220819
H	2.682164	2.120240	-0.455682
O	-3.479903	-0.406348	0.489064
H	-2.851534	-0.834139	1.081324
H	2.412346	1.295386	0.828193
H	-3.428878	-0.932150	-0.316649
O	0.102992	0.706690	-0.834441
H	0.886700	1.236058	-0.413029
O	-2.082488	1.802033	-0.220712
H	-2.647704	1.038949	0.051615
H	-1.937779	2.305952	0.588272
O	2.972225	-0.006001	1.800837
H	3.172736	-0.682373	1.144416
H	2.166457	-0.326264	2.220864
B	0.134235	-0.782409	-0.600241
F	-0.917884	-1.342602	-1.312597
F	1.354899	-1.250572	-1.066082
F	-0.008785	-1.065570	0.757996

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.034851
O2	H6	0.988227
O2	H3	0.963905
O4	H7	0.963455
O4	H5	0.963652
O8	H9	1.035382
O8	B16	1.507727
O10	H11	0.987891
O10	H12	0.964018
O13	H14	0.963625
O13	H15	0.963459
B16	F18	1.387878
B16	F19	1.394791
B16	F17	1.388604

Solvation input


CPCM Dielectric	-0.06007801Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43645484	Eh
Nuclear Repulsion	554.00901021	Eh
Electronic Energy	-1259.44546505	Eh
One Electron Energy	-2082.38297170	Eh
Two Electron Energy	822.93750665	Eh
Potential Energy	-1406.54613516	Eh
Kinetic Energy	701.10968032	Eh
Virial Ratio	2.00617132

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87924	1.25712	0.37788
y	10.28476	-9.32134	0.96342
z	6.23610	-4.84356	1.39254
μ [Debye]			4.40995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43645484	Eh
Dispersion correction	-0.00664768	Eh
Final Single Point Energy	-705.38281854	Eh
CPCM Dielectric	-0.06007801	Eh
Nuclear Repulsion	554.00901021	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF2_orca
H	-0.789083	1.166678	-0.580845
O	2.007505	1.964392	0.224665
H	2.675698	2.123222	-0.451655
O	-3.490725	-0.398653	0.482825
H	-2.869028	-0.823558	1.083274
H	2.409613	1.295732	0.830212
H	-3.430210	-0.926460	-0.321101
O	0.100716	0.702995	-0.834285
H	0.882962	1.232507	-0.409939
O	-2.082646	1.801864	-0.221642
H	-2.652835	1.041575	0.047007
H	-1.936339	2.302510	0.589174
O	2.979925	-0.005018	1.798006
H	3.192478	-0.677249	1.141994
H	2.175354	-0.335035	2.212194
B	0.138012	-0.785237	-0.597483
F	-0.913609	-1.349498	-1.305792
F	1.359091	-1.248745	-1.064219
F	-0.000134	-1.068620	0.760025

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.034880
O2	H6	0.987666
O2	H3	0.963907
O4	H7	0.963607
O4	H5	0.963115
O8	H9	1.035549
O8	B16	1.507415
O10	H11	0.987587
O10	H12	0.964093
O13	H14	0.963029
O13	H15	0.963222
B16	F18	1.386981
B16	F19	1.393635
B16	F17	1.387804

Solvation input


CPCM Dielectric	-0.06022124Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43647342	Eh
Nuclear Repulsion	553.92835489	Eh
Electronic Energy	-1259.36482831	Eh
One Electron Energy	-2082.22274358	Eh
Two Electron Energy	822.85791527	Eh
Potential Energy	-1406.55767193	Eh
Kinetic Energy	701.12119852	Eh
Virial Ratio	2.00615482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91363	1.29007	0.37644
y	10.30504	-9.34260	0.96244
z	6.21217	-4.82064	1.39153
μ [Debye]			4.40571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43647342	Eh
Dispersion correction	-0.00664298	Eh
Final Single Point Energy	-705.38283334	Eh
CPCM Dielectric	-0.06022124	Eh
Nuclear Repulsion	553.92835489	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF2_orca
H	-0.789083	1.166678	-0.580845
O	2.007505	1.964392	0.224665
H	2.675698	2.123222	-0.451655
O	-3.490725	-0.398653	0.482825
H	-2.869028	-0.823558	1.083274
H	2.409613	1.295732	0.830212
H	-3.430210	-0.926460	-0.321101
O	0.100716	0.702995	-0.834285
H	0.882962	1.232507	-0.409939
O	-2.082646	1.801864	-0.221642
H	-2.652835	1.041575	0.047007
H	-1.936339	2.302510	0.589174
O	2.979925	-0.005018	1.798006
H	3.192478	-0.677249	1.141994
H	2.175354	-0.335035	2.212194
B	0.138012	-0.785237	-0.597483
F	-0.913609	-1.349498	-1.305792
F	1.359091	-1.248745	-1.064219
F	-0.000134	-1.068620	0.760025

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.034880
O2	H6	0.987666
O2	H3	0.963907
O4	H7	0.963607
O4	H5	0.963115
O8	H9	1.035549
O8	B16	1.507415
O10	H11	0.987587
O10	H12	0.964093
O13	H14	0.963029
O13	H15	0.963222
B16	F18	1.386981
B16	F19	1.393635
B16	F17	1.387804

Solvation input


CPCM Dielectric	-0.06022165Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43645902	Eh
Nuclear Repulsion	553.92835489	Eh
Electronic Energy	-1259.36481391	Eh
One Electron Energy	-2082.22154689	Eh
Two Electron Energy	822.85673298	Eh
Potential Energy	-1406.55655501	Eh
Kinetic Energy	701.12009599	Eh
Virial Ratio	2.00615638

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91363	1.29009	0.37646
y	10.30504	-9.34279	0.96225
z	6.21217	-4.82059	1.39158
μ [Debye]			4.40555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43645902	Eh
Dispersion correction	-0.00664298	Eh
Final Single Point Energy	-705.38281894	Eh
CPCM Dielectric	-0.06022165	Eh
Nuclear Repulsion	553.92835489	Eh

Report data

This HTML file

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

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