/5H2O/5H2O-BF3/gas CONF49

Title:	/5H2O/5H2O-BF3/gas CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495559
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 )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF49_orca
H	-0.637243	1.571963	-1.174338
O	1.860395	1.664272	0.551230
H	2.658539	1.979134	0.121503
O	0.059202	-1.349164	2.814682
H	-0.056312	-2.301664	2.805916
H	2.121141	0.848033	1.072954
H	-0.498324	-1.023719	2.095099
O	0.101076	0.919879	-1.039650
H	0.830341	1.267540	-0.379788
O	-2.136842	2.242432	-1.462465
H	-2.473343	1.653650	-2.145931
H	-2.667852	2.047744	-0.684604
O	2.439061	-0.593535	1.716437
H	1.655735	-0.856809	2.247909
H	2.411029	-1.188349	0.960221
B	-0.452724	-0.489079	-0.789646
F	0.629056	-1.332588	-0.686893
F	-1.185563	-0.461420	0.411455
F	-1.281464	-0.781296	-1.842491

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	0.994218
O2	H6	1.003210
O2	H3	0.959603
O4	H7	0.966721
O4	H5	0.959519
O8	H9	1.043127
O8	B16	1.534392
O10	H11	0.962820
O10	H12	0.961739
O13	H14	0.982535
O13	H15	0.962524
B16	F18	1.407289
B16	F19	1.371380
B16	F17	1.375614

Total SCF energy

	Value	Units
Total Energy	-705.39995067	Eh
Nuclear Repulsion	561.20460277	Eh
Electronic Energy	-1266.60455343	Eh
One Electron Energy	-2096.56271692	Eh
Two Electron Energy	829.95816348	Eh
Potential Energy	-1406.58958326	Eh
Kinetic Energy	701.18963259	Eh
Virial Ratio	2.00600454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.18944	-5.47899	-0.28954
y	6.70051	-6.14997	0.55054
z	7.30727	-7.41828	-0.11101
μ [Debye]			1.60608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39995067	Eh
Dispersion correction	-0.00676178	Eh
Final Single Point Energy	-705.3406797	Eh
Nuclear Repulsion	561.20460277	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF49_orca
H	-0.637416	1.572846	-1.172439
O	1.860803	1.663953	0.551027
H	2.659889	1.978617	0.121891
O	0.059167	-1.348530	2.816990
H	-0.059219	-2.300190	2.810249
H	2.120399	0.847505	1.072753
H	-0.495976	-1.022652	2.095773
O	0.101579	0.920822	-1.039790
H	0.830832	1.267681	-0.379584
O	-2.137966	2.240848	-1.461135
H	-2.471977	1.652364	-2.145958
H	-2.671436	2.045660	-0.685354
O	2.437917	-0.594924	1.714936
H	1.655208	-0.855478	2.248365
H	2.406503	-1.189458	0.959981
B	-0.450832	-0.488290	-0.791606
F	0.630423	-1.332402	-0.693545
F	-1.179617	-0.464243	0.411886
F	-1.282373	-0.777108	-1.842851

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	0.994407
O2	H6	1.003083
O2	H3	0.960057
O4	H7	0.966713
O4	H5	0.959019
O8	H9	1.043069
O8	B16	1.533737
O10	H11	0.962735
O10	H12	0.961522
O13	H14	0.982379
O13	H15	0.961465
B16	F18	1.407160
B16	F19	1.371128
B16	F17	1.375228

Total SCF energy

	Value	Units
Total Energy	-705.39998855	Eh
Nuclear Repulsion	561.27379502	Eh
Electronic Energy	-1266.67378357	Eh
One Electron Energy	-2096.69834342	Eh
Two Electron Energy	830.02455985	Eh
Potential Energy	-1406.59642529	Eh
Kinetic Energy	701.19643674	Eh
Virial Ratio	2.00599483

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.17135	-5.46530	-0.29396
y	6.69749	-6.14463	0.55286
z	7.32535	-7.43371	-0.10837
μ [Debye]			1.61520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39998855	Eh
Dispersion correction	-0.00676242	Eh
Final Single Point Energy	-705.34067939	Eh
Nuclear Repulsion	561.27379502	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF49_orca
H	-0.637400	1.574336	-1.170115
O	1.861168	1.664260	0.551672
H	2.660608	1.979468	0.123338
O	0.057701	-1.344884	2.820964
H	-0.062953	-2.296172	2.820901
H	2.120561	0.846773	1.071544
H	-0.494683	-1.022450	2.096090
O	0.102938	0.922970	-1.040312
H	0.832362	1.269234	-0.379874
O	-2.140240	2.238103	-1.459010
H	-2.469148	1.648952	-2.145726
H	-2.676845	2.040910	-0.685986
O	2.434546	-0.597247	1.712065
H	1.655843	-0.859834	2.249991
H	2.400442	-1.191463	0.957342
B	-0.447603	-0.486535	-0.795124
F	0.632499	-1.332446	-0.705023
F	-1.169708	-0.466940	0.412568
F	-1.284178	-0.770014	-1.843738

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	0.994599
O2	H6	1.002914
O2	H3	0.960172
O4	H7	0.966713
O4	H5	0.958909
O8	H9	1.043138
O8	B16	1.532944
O10	H11	0.962735
O10	H12	0.961455
O13	H14	0.982189
O13	H15	0.961178
B16	F18	1.407245
B16	F19	1.371061
B16	F17	1.374883

Total SCF energy

	Value	Units
Total Energy	-705.40004460	Eh
Nuclear Repulsion	561.34840620	Eh
Electronic Energy	-1266.74845080	Eh
One Electron Energy	-2096.84800443	Eh
Two Electron Energy	830.09955362	Eh
Potential Energy	-1406.59856396	Eh
Kinetic Energy	701.19851936	Eh
Virial Ratio	2.00599192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.14684	-5.44020	-0.29336
y	6.68128	-6.13395	0.54733
z	7.35727	-7.45956	-0.10229
μ [Debye]			1.59970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4000446	Eh
Dispersion correction	-0.00676217	Eh
Final Single Point Energy	-705.34067655	Eh
Nuclear Repulsion	561.3484062	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF49_orca
H	-0.636642	1.575000	-1.169818
O	1.862139	1.664789	0.552650
H	2.661858	1.978885	0.124552
O	0.057675	-1.343931	2.822865
H	-0.065285	-2.295133	2.826696
H	2.120040	0.846674	1.072438
H	-0.493670	-1.022754	2.096471
O	0.104358	0.924412	-1.040169
H	0.832805	1.270838	-0.378485
O	-2.141386	2.236137	-1.458677
H	-2.468382	1.645520	-2.145089
H	-2.677498	2.037529	-0.685543
O	2.434132	-0.599076	1.709822
H	1.654502	-0.857537	2.248500
H	2.396068	-1.192673	0.954020
B	-0.446321	-0.485301	-0.796608
F	0.632677	-1.332979	-0.709934
F	-1.166418	-0.467061	0.412561
F	-1.284741	-0.766321	-1.844695

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	0.994563
O2	H6	1.002998
O2	H3	0.959935
O4	H7	0.966842
O4	H5	0.959124
O8	H9	1.043298
O8	B16	1.532925
O10	H11	0.962765
O10	H12	0.961560
O13	H14	0.982242
O13	H15	0.961792
B16	F18	1.407467
B16	F19	1.371279
B16	F17	1.374884

Total SCF energy

	Value	Units
Total Energy	-705.40006917	Eh
Nuclear Repulsion	561.33016927	Eh
Electronic Energy	-1266.73023844	Eh
One Electron Energy	-2096.80649476	Eh
Two Electron Energy	830.07625632	Eh
Potential Energy	-1406.59580386	Eh
Kinetic Energy	701.19573469	Eh
Virial Ratio	2.00599595

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13563	-5.43205	-0.29643
y	6.67231	-6.12683	0.54549
z	7.37359	-7.47089	-0.09731
μ [Debye]			1.59728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40006917	Eh
Dispersion correction	-0.00676304	Eh
Final Single Point Energy	-705.34067715	Eh
Nuclear Repulsion	561.33016927	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF49_orca
H	-0.636642	1.575000	-1.169818
O	1.862139	1.664789	0.552650
H	2.661858	1.978885	0.124552
O	0.057675	-1.343931	2.822865
H	-0.065285	-2.295133	2.826696
H	2.120040	0.846674	1.072438
H	-0.493670	-1.022754	2.096471
O	0.104358	0.924412	-1.040169
H	0.832805	1.270838	-0.378485
O	-2.141386	2.236137	-1.458677
H	-2.468382	1.645520	-2.145089
H	-2.677498	2.037529	-0.685543
O	2.434132	-0.599076	1.709822
H	1.654502	-0.857537	2.248500
H	2.396068	-1.192673	0.954020
B	-0.446321	-0.485301	-0.796608
F	0.632677	-1.332979	-0.709934
F	-1.166418	-0.467061	0.412561
F	-1.284741	-0.766321	-1.844695

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	0.994563
O2	H6	1.002998
O2	H3	0.959935
O4	H7	0.966842
O4	H5	0.959124
O8	H9	1.043298
O8	B16	1.532925
O10	H11	0.962765
O10	H12	0.961560
O13	H14	0.982242
O13	H15	0.961792
B16	F18	1.407467
B16	F19	1.371279
B16	F17	1.374884

Total SCF energy

	Value	Units
Total Energy	-705.40006369	Eh
Nuclear Repulsion	561.33016927	Eh
Electronic Energy	-1266.73023297	Eh
One Electron Energy	-2096.80629514	Eh
Two Electron Energy	830.07606217	Eh
Potential Energy	-1406.59546506	Eh
Kinetic Energy	701.19540136	Eh
Virial Ratio	2.00599642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13563	-5.43196	-0.29633
y	6.67231	-6.12684	0.54547
z	7.37359	-7.47091	-0.09733
μ [Debye]			1.59714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40006369	Eh
Dispersion correction	-0.00676304	Eh
Final Single Point Energy	-705.34067168	Eh
Nuclear Repulsion	561.33016927	Eh

Report data

This HTML file

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

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