/5H2O/5H2O-BF3/water CONF1

Title:	/5H2O/5H2O-BF3/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495469
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF1_orca
H	-0.845311	1.206751	-0.482667
O	2.079864	1.856352	0.003266
H	2.630869	2.043216	-0.765071
O	-3.225442	-0.203344	1.324229
H	-2.499853	-0.484259	1.894653
H	2.555085	1.146106	0.496824
H	-3.244434	-0.875069	0.630002
O	-0.001535	0.722834	-0.833317
H	0.845627	1.204120	-0.487052
O	-2.075613	1.862600	0.012240
H	-2.551902	1.152728	0.505044
H	-2.627991	2.053566	-0.754131
O	3.226117	-0.209638	1.318125
H	3.242366	-0.880968	0.624574
H	2.499595	-0.487070	1.888689
B	-0.003889	-0.775381	-0.669509
F	1.137175	-1.258196	-1.291865
F	0.001251	-1.120320	0.680042
F	-1.152277	-1.254199	-1.281280

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	1.033968
O2	H6	0.986856
O2	H3	0.963777
O4	H7	0.966192
O4	H5	0.964767
O8	H9	1.034031
O8	B16	1.507145
O10	H11	0.986725
O10	H12	0.963802
O13	H15	0.964544
O13	H14	0.965381
B16	F19	1.386480
B16	F18	1.392946
B16	F17	1.386530

Solvation input


CPCM Dielectric	-0.05905878Eh
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	-705.43624633	Eh
Nuclear Repulsion	553.14079451	Eh
Electronic Energy	-1258.57704084	Eh
One Electron Energy	-2080.80385043	Eh
Two Electron Energy	822.22680958	Eh
Potential Energy	-1406.55955756	Eh
Kinetic Energy	701.12331122	Eh
Virial Ratio	2.00615146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02888	-0.02609	0.00279
y	9.97030	-9.23016	0.74014
z	6.00968	-5.61835	0.39132
μ [Debye]			2.12806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43624633	Eh
Dispersion correction	-0.00659251	Eh
Final Single Point Energy	-705.38295911	Eh
CPCM Dielectric	-0.05905878	Eh
Nuclear Repulsion	553.14079451	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF1_orca
H	-0.845770	1.209054	-0.485535
O	2.080914	1.857796	0.002092
H	2.635267	2.039311	-0.765158
O	-3.225229	-0.203271	1.324645
H	-2.501462	-0.489780	1.892993
H	2.551482	1.145645	0.498912
H	-3.252347	-0.874397	0.633175
O	-0.001590	0.725031	-0.836595
H	0.845705	1.206692	-0.489774
O	-2.076878	1.863877	0.011488
H	-2.549085	1.151944	0.506961
H	-2.632215	2.050152	-0.753912
O	3.224736	-0.209757	1.318100
H	3.249590	-0.881458	0.627233
H	2.500278	-0.493299	1.886985
B	-0.003109	-0.772109	-0.669843
F	1.137808	-1.258279	-1.290926
F	0.003011	-1.111865	0.681374
F	-1.151395	-1.255460	-1.279424

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	1.034486
O2	H6	0.987635
O2	H3	0.963809
O4	H7	0.963990
O4	H5	0.963818
O8	H9	1.034500
O8	B16	1.506399
O10	H11	0.987584
O10	H12	0.963813
O13	H15	0.963777
O13	H14	0.963897
B16	F19	1.387003
B16	F18	1.393291
B16	F17	1.387010

Solvation input


CPCM Dielectric	-0.05906459Eh
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	-705.43620641	Eh
Nuclear Repulsion	553.12199527	Eh
Electronic Energy	-1258.55820168	Eh
One Electron Energy	-2080.77460607	Eh
Two Electron Energy	822.21640439	Eh
Potential Energy	-1406.56270456	Eh
Kinetic Energy	701.12649815	Eh
Virial Ratio	2.00614683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02110	-0.01976	0.00135
y	9.93826	-9.21773	0.72053
z	6.00703	-5.61158	0.39545
μ [Debye]			2.08914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43620641	Eh
Dispersion correction	-0.00659059	Eh
Final Single Point Energy	-705.38294672	Eh
CPCM Dielectric	-0.05906459	Eh
Nuclear Repulsion	553.12199527	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF1_orca
H	-0.846206	1.211481	-0.487980
O	2.082981	1.856282	0.002450
H	2.636852	2.039028	-0.764901
O	-3.227669	-0.203930	1.326501
H	-2.503421	-0.493298	1.892100
H	2.553446	1.140371	0.494879
H	-3.260352	-0.873862	0.635469
O	-0.001579	0.728039	-0.840013
H	0.845731	1.209948	-0.492430
O	-2.079209	1.862340	0.011801
H	-2.551438	1.147571	0.504186
H	-2.634538	2.049323	-0.753488
O	3.225359	-0.211776	1.319619
H	3.255763	-0.882231	0.628708
H	2.499344	-0.497902	1.884689
B	-0.001415	-0.767499	-0.668202
F	1.139032	-1.256126	-1.289157
F	0.005980	-1.102349	0.684998
F	-1.148945	-1.255584	-1.276440

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	1.034910
O2	H6	0.988105
O2	H3	0.963845
O4	H5	0.963416
O4	H7	0.963017
O8	B16	1.505375
O8	H9	1.034884
O10	H11	0.988098
O10	H12	0.963857
O13	H15	0.963468
O13	H14	0.963220
B16	F18	1.394034
B16	F17	1.387430
B16	F19	1.387446

Solvation input


CPCM Dielectric	-0.05915080Eh
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	-705.43617190	Eh
Nuclear Repulsion	553.11856506	Eh
Electronic Energy	-1258.55473696	Eh
One Electron Energy	-2080.77019834	Eh
Two Electron Energy	822.21546139	Eh
Potential Energy	-1406.56041081	Eh
Kinetic Energy	701.12423891	Eh
Virial Ratio	2.00615003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00382	-0.00770	-0.00388
y	9.90348	-9.19026	0.71322
z	5.98144	-5.60095	0.38050
μ [Debye]			2.05474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4361719	Eh
Dispersion correction	-0.00658984	Eh
Final Single Point Energy	-705.38290561	Eh
CPCM Dielectric	-0.0591508	Eh
Nuclear Repulsion	553.11856506	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF1_orca
H	-0.846288	1.212265	-0.487397
O	2.084370	1.856420	0.000532
H	2.640540	2.032393	-0.766830
O	-3.229940	-0.203880	1.325341
H	-2.507353	-0.493510	1.893174
H	2.552212	1.143068	0.499292
H	-3.261706	-0.874262	0.634412
O	-0.001334	0.729683	-0.839901
H	0.845750	1.211171	-0.491239
O	-2.080639	1.861734	0.010396
H	-2.551095	1.149155	0.507745
H	-2.637938	2.043755	-0.754728
O	3.226173	-0.212366	1.317231
H	3.255611	-0.883196	0.626499
H	2.502051	-0.499114	1.884648
B	-0.000386	-0.765426	-0.667441
F	1.140272	-1.253607	-1.288486
F	0.006771	-1.100523	0.685987
F	-1.147351	-1.253934	-1.276448

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	1.034936
O2	H6	0.988185
O2	H3	0.963917
O4	H5	0.963562
O4	H7	0.963226
O8	B16	1.505023
O8	H9	1.034866
O10	H11	0.988157
O10	H12	0.963913
O13	H15	0.963607
O13	H14	0.963322
B16	F18	1.394313
B16	F17	1.387486
B16	F19	1.387465

Solvation input


CPCM Dielectric	-0.05906840Eh
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	-705.43621501	Eh
Nuclear Repulsion	553.13083666	Eh
Electronic Energy	-1258.56705167	Eh
One Electron Energy	-2080.80019998	Eh
Two Electron Energy	822.23314831	Eh
Potential Energy	-1406.55957040	Eh
Kinetic Energy	701.12335539	Eh
Virial Ratio	2.00615136

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00564	-0.00050	-0.00615
y	9.88304	-9.17884	0.70419
z	5.98572	-5.59037	0.39535
μ [Debye]			2.05277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43621501	Eh
Dispersion correction	-0.00659014	Eh
Final Single Point Energy	-705.38293941	Eh
CPCM Dielectric	-0.0590684	Eh
Nuclear Repulsion	553.13083666	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF1_orca
H	-0.846211	1.212332	-0.486935
O	2.084462	1.855879	0.000743
H	2.640010	2.034641	-0.766370
O	-3.230429	-0.203016	1.325639
H	-2.507234	-0.494113	1.892298
H	2.552918	1.141714	0.497185
H	-3.265591	-0.874430	0.635023
O	-0.001195	0.730017	-0.839277
H	0.846082	1.211564	-0.491490
O	-2.080739	1.860961	0.010264
H	-2.551592	1.148059	0.506238
H	-2.637506	2.044611	-0.754819
O	3.225785	-0.212140	1.317199
H	3.259190	-0.883777	0.626777
H	2.500399	-0.500267	1.882590
B	0.000059	-0.765268	-0.666756
F	1.141008	-1.253151	-1.287250
F	0.007441	-1.099863	0.686613
F	-1.147133	-1.253928	-1.274885

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	1.034807
O2	H6	0.987895
O2	H3	0.963873
O4	H5	0.963769
O4	H7	0.963838
O8	B16	1.505205
O8	H9	1.034757
O10	H11	0.987888
O10	H12	0.963882
O13	H15	0.963779
O13	H14	0.963792
B16	F18	1.394136
B16	F17	1.387374
B16	F19	1.387321

Solvation input


CPCM Dielectric	-0.05907273Eh
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	-705.43620816	Eh
Nuclear Repulsion	553.18052241	Eh
Electronic Energy	-1258.61673057	Eh
One Electron Energy	-2080.90701870	Eh
Two Electron Energy	822.29028813	Eh
Potential Energy	-1406.55927123	Eh
Kinetic Energy	701.12306307	Eh
Virial Ratio	2.00615177

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00957	0.00283	-0.00674
y	9.87970	-9.17778	0.70192
z	5.97416	-5.58672	0.38744
μ [Debye]			2.03796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43620816	Eh
Dispersion correction	-0.00659042	Eh
Final Single Point Energy	-705.38291891	Eh
CPCM Dielectric	-0.05907273	Eh
Nuclear Repulsion	553.18052241	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF1_orca
H	-0.846707	1.214845	-0.488884
O	2.086382	1.855507	-0.000101
H	2.643251	2.030911	-0.767065
O	-3.233383	-0.202437	1.326118
H	-2.510898	-0.499016	1.890927
H	2.551519	1.139569	0.497039
H	-3.274770	-0.872815	0.634624
O	-0.000889	0.733249	-0.840690
H	0.846503	1.215399	-0.493416
O	-2.082555	1.859501	0.009611
H	-2.551172	1.145520	0.506245
H	-2.640639	2.041047	-0.755030
O	3.225632	-0.213521	1.316366
H	3.265809	-0.883293	0.624305
H	2.499628	-0.507260	1.878188
B	0.002202	-0.761377	-0.663842
F	1.143539	-1.250443	-1.282763
F	0.010519	-1.091062	0.690949
F	-1.144236	-1.254501	-1.269803

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	1.034945
O2	H6	0.987961
O2	H3	0.963900
O4	H5	0.963822
O4	H7	0.963994
O8	B16	1.505055
O8	H9	1.034959
O10	H11	0.987935
O10	H12	0.963894
O13	H15	0.963851
O13	H14	0.963928
B16	F18	1.394353
B16	F17	1.387407
B16	F19	1.387328

Solvation input


CPCM Dielectric	-0.05905167Eh
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	-705.43624041	Eh
Nuclear Repulsion	553.27048929	Eh
Electronic Energy	-1258.70672970	Eh
One Electron Energy	-2081.09522109	Eh
Two Electron Energy	822.38849139	Eh
Potential Energy	-1406.55819279	Eh
Kinetic Energy	701.12195238	Eh
Virial Ratio	2.00615341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03157	0.01821	-0.01336
y	9.84302	-9.15703	0.68599
z	5.93769	-5.56359	0.37411
μ [Debye]			1.98638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43624041	Eh
Dispersion correction	-0.00659214	Eh
Final Single Point Energy	-705.38292118	Eh
CPCM Dielectric	-0.05905167	Eh
Nuclear Repulsion	553.27048929	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF1_orca
H	-0.846707	1.214845	-0.488884
O	2.086382	1.855507	-0.000101
H	2.643251	2.030911	-0.767065
O	-3.233383	-0.202437	1.326118
H	-2.510898	-0.499016	1.890927
H	2.551519	1.139569	0.497039
H	-3.274770	-0.872815	0.634624
O	-0.000889	0.733249	-0.840690
H	0.846503	1.215399	-0.493416
O	-2.082555	1.859501	0.009611
H	-2.551172	1.145520	0.506245
H	-2.640639	2.041047	-0.755030
O	3.225632	-0.213521	1.316366
H	3.265809	-0.883293	0.624305
H	2.499628	-0.507260	1.878188
B	0.002202	-0.761377	-0.663842
F	1.143539	-1.250443	-1.282763
F	0.010519	-1.091062	0.690949
F	-1.144236	-1.254501	-1.269803

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	1.034945
O2	H6	0.987961
O2	H3	0.963900
O4	H5	0.963822
O4	H7	0.963994
O8	B16	1.505055
O8	H9	1.034959
O10	H11	0.987935
O10	H12	0.963894
O13	H15	0.963851
O13	H14	0.963928
B16	F18	1.394353
B16	F17	1.387407
B16	F19	1.387328

Solvation input


CPCM Dielectric	-0.05905967Eh
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	-705.43626662	Eh
Nuclear Repulsion	553.27048929	Eh
Electronic Energy	-1258.70675591	Eh
One Electron Energy	-2081.09500029	Eh
Two Electron Energy	822.38824438	Eh
Potential Energy	-1406.55806968	Eh
Kinetic Energy	701.12180306	Eh
Virial Ratio	2.00615366

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03157	0.01821	-0.01337
y	9.84302	-9.15671	0.68631
z	5.93769	-5.56330	0.37439
μ [Debye]			1.98744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43626662	Eh
Dispersion correction	-0.00659214	Eh
Final Single Point Energy	-705.38294739	Eh
CPCM Dielectric	-0.05905967	Eh
Nuclear Repulsion	553.27048929	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