/9H2O/9Agua-BF3/water CONF240

Title:	/9H2O/9Agua-BF3/water CONF240_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497972
Program:	Orca 5.0.3 - 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 )
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]

31
/9H2O/9Agua-BF3/water CONF240_orca
B	-0.032305	-2.000062	-0.030363
F	0.734019	-3.153809	-0.031519
F	-1.387163	-2.298692	0.012287
F	0.301486	-1.217692	1.101822
O	0.242994	-1.243856	-1.278443
H	-0.274966	-0.322557	-1.429546
H	1.228018	-1.181107	-1.592257
H	-1.248807	-0.103725	1.910919
H	4.693414	0.524346	-0.609034
H	-0.531405	2.941817	0.607526
O	2.613511	-1.161075	-2.090111
H	3.112089	-0.392622	-1.699254
O	-0.989309	0.851297	-1.646404
H	-1.878200	0.709388	-1.235596
H	2.582155	-0.992625	-3.038042
H	-0.568964	1.568608	-1.115894
O	3.886397	0.878539	-0.995271
H	3.297885	1.067140	-0.224822
O	-2.064348	0.381203	2.091091
H	-2.471438	-0.068779	2.839410
O	0.154018	2.736667	-0.077627
H	0.365021	3.572485	-0.506895
O	-1.737844	3.107204	1.772233
H	-1.859825	2.165918	2.008561
H	-2.518475	3.320305	1.249973
O	-3.341877	0.404232	-0.381661
H	-2.977274	0.365532	0.523597
H	-3.542065	-0.512575	-0.595963
O	2.196479	1.311763	1.049767
H	1.496017	1.876304	0.659950
H	1.772539	0.453296	1.155411

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	1.416108
B1	O5	1.485039
B1	F2	1.385058
B1	F3	1.388034
O5	H7	1.035707
O5	H6	1.067664
H8	O19	0.965776
H9	O17	0.962241
H10	O21	0.990619
O11	H12	0.995926
O11	H15	0.963292
O13	H16	0.986238
O13	H14	0.989459
O17	H18	0.987678
O19	H20	0.963425
O21	H22	0.963008
O23	H24	0.978136
O23	H25	0.963095
O26	H27	0.976691
O26	H28	0.962567
O29	H31	0.963250
O29	H30	0.980465

Solvation input


CPCM Dielectric	-0.08656098Eh
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	-1010.60456264	Eh
Nuclear Repulsion	1070.37039272	Eh
Electronic Energy	-2080.97495535	Eh
One Electron Energy	-3533.63186518	Eh
Two Electron Energy	1452.65690983	Eh
Potential Energy	-2014.94244299	Eh
Kinetic Energy	1004.33788035	Eh
Virial Ratio	2.00623962

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46997	-1.41184	-0.94187
y	22.85986	-20.17853	2.68132
z	-1.68959	2.05091	0.36132
μ [Debye]			7.28177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60456264	Eh
Dispersion correction	-0.01283268	Eh
Final Single Point Energy	-1010.51322672	Eh
CPCM Dielectric	-0.08656098	Eh
Nuclear Repulsion	1070.37039272	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF240_orca
B	-0.030953	-1.997599	-0.029811
F	0.736616	-3.151015	-0.030606
F	-1.385613	-2.298007	0.014778
F	0.303557	-1.214605	1.101738
O	0.242479	-1.243533	-1.279780
H	-0.276246	-0.322180	-1.429717
H	1.227243	-1.180060	-1.594964
H	-1.247766	-0.103196	1.911058
H	4.692209	0.522116	-0.607783
H	-0.531704	2.941966	0.605481
O	2.613241	-1.162003	-2.090773
H	3.111428	-0.393484	-1.699554
O	-0.989791	0.850737	-1.648640
H	-1.877932	0.709733	-1.236398
H	2.583437	-0.993680	-3.038947
H	-0.568489	1.567706	-1.118213
O	3.885678	0.876995	-0.994495
H	3.296864	1.065989	-0.224118
O	-2.064201	0.380066	2.091155
H	-2.470727	-0.070711	2.838796
O	0.154238	2.735526	-0.079077
H	0.365297	3.571062	-0.508654
O	-1.734961	3.103678	1.773573
H	-1.868788	2.164132	2.006682
H	-2.516545	3.329961	1.258239
O	-3.341745	0.403249	-0.382344
H	-2.978183	0.365245	0.523751
H	-3.541232	-0.513830	-0.596585
O	2.196485	1.312101	1.050651
H	1.495430	1.876778	0.662247
H	1.772453	0.453720	1.156164

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	1.416114
B1	O5	1.485195
B1	F2	1.385471
B1	F3	1.388286
O5	H7	1.035920
O5	H6	1.067918
H8	O19	0.965683
H9	O17	0.962277
H10	O21	0.990835
O11	H12	0.995924
O11	H15	0.963460
O13	H16	0.986353
O13	H14	0.989252
O17	H18	0.987877
O19	H20	0.963032
O21	H22	0.962914
O23	H24	0.977239
O23	H25	0.963144
O26	H27	0.977052
O26	H28	0.962667
O29	H31	0.963200
O29	H30	0.980406

Solvation input


CPCM Dielectric	-0.08659223Eh
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	-1010.60455998	Eh
Nuclear Repulsion	1070.47929850	Eh
Electronic Energy	-2081.08385847	Eh
One Electron Energy	-3533.86498801	Eh
Two Electron Energy	1452.78112954	Eh
Potential Energy	-2014.94185664	Eh
Kinetic Energy	1004.33729667	Eh
Virial Ratio	2.00624020

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44622	-1.40150	-0.95527
y	22.85160	-20.15490	2.69670
z	-1.69457	2.05786	0.36328
μ [Debye]			7.33021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60455998	Eh
Dispersion correction	-0.01283194	Eh
Final Single Point Energy	-1010.51321784	Eh
CPCM Dielectric	-0.08659223	Eh
Nuclear Repulsion	1070.4792985	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF240_orca
B	-0.029168	-1.993750	-0.029205
F	0.739493	-3.147046	-0.028114
F	-1.383756	-2.295097	0.017537
F	0.305946	-1.208583	1.100515
O	0.242640	-1.243123	-1.281648
H	-0.276297	-0.321399	-1.432688
H	1.227520	-1.180152	-1.597300
H	-1.248354	-0.102497	1.910795
H	4.690335	0.518229	-0.605958
H	-0.530990	2.941639	0.607346
O	2.612849	-1.163294	-2.092975
H	3.110868	-0.395268	-1.700500
O	-0.990422	0.850119	-1.650891
H	-1.878310	0.708406	-1.238615
H	2.584326	-0.993992	-3.041112
H	-0.569941	1.566963	-1.119433
O	3.884189	0.874007	-0.992717
H	3.295541	1.063397	-0.222085
O	-2.065016	0.380095	2.091478
H	-2.471513	-0.071762	2.838201
O	0.152786	2.734048	-0.079459
H	0.363560	3.569552	-0.509224
O	-1.734871	3.104369	1.776030
H	-1.865134	2.164067	2.006058
H	-2.517911	3.330791	1.263484
O	-3.341836	0.402437	-0.383027
H	-2.978243	0.363940	0.523195
H	-3.540890	-0.514648	-0.597953
O	2.196333	1.313253	1.052552
H	1.496008	1.877122	0.661712
H	1.772039	0.454992	1.157906

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	1.416000
B1	O5	1.485239
B1	F2	1.385977
B1	F3	1.388490
O5	H7	1.036142
O5	H6	1.068496
H8	O19	0.965649
H9	O17	0.962306
H10	O21	0.991133
O11	H12	0.995954
O11	H15	0.963556
O13	H16	0.986467
O13	H14	0.989141
O17	H18	0.988053
O19	H20	0.962813
O21	H22	0.962907
O23	H24	0.976754
O23	H25	0.962872
O26	H27	0.977200
O26	H28	0.962736
O29	H31	0.963191
O29	H30	0.980387

Solvation input


CPCM Dielectric	-0.08657559Eh
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	-1010.60457792	Eh
Nuclear Repulsion	1070.59965183	Eh
Electronic Energy	-2081.20422975	Eh
One Electron Energy	-3534.10449050	Eh
Two Electron Energy	1452.90026076	Eh
Potential Energy	-2014.94064379	Eh
Kinetic Energy	1004.33606587	Eh
Virial Ratio	2.00624145

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42998	-1.38415	-0.95417
y	22.81400	-20.12205	2.69195
z	-1.70599	2.06326	0.35726
μ [Debye]			7.31608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60457792	Eh
Dispersion correction	-0.01283314	Eh
Final Single Point Energy	-1010.51321262	Eh
CPCM Dielectric	-0.08657559	Eh
Nuclear Repulsion	1070.59965183	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF240_orca
B	-0.027326	-1.991293	-0.029122
F	0.741835	-3.144565	-0.027627
F	-1.381930	-2.292581	0.018538
F	0.307801	-1.205555	1.100020
O	0.243401	-1.241933	-1.282282
H	-0.276090	-0.320077	-1.434110
H	1.228344	-1.179743	-1.598397
H	-1.248861	-0.101488	1.910891
H	4.688325	0.514654	-0.603628
H	-0.533741	2.939712	0.605108
O	2.612584	-1.164572	-2.095090
H	3.110467	-0.396627	-1.702250
O	-0.990796	0.849635	-1.652980
H	-1.878610	0.707892	-1.240451
H	2.584393	-0.995150	-3.043202
H	-0.570598	1.566643	-1.121450
O	3.883031	0.870857	-0.991778
H	3.293862	1.062163	-0.221952
O	-2.066413	0.379718	2.091260
H	-2.472133	-0.072256	2.838420
O	0.151918	2.732203	-0.079778
H	0.362581	3.567763	-0.509589
O	-1.733051	3.104327	1.778627
H	-1.866849	2.164461	2.008893
H	-2.515773	3.334724	1.267453
O	-3.341705	0.400819	-0.384134
H	-2.978427	0.363282	0.522181
H	-3.540462	-0.516516	-0.598170
O	2.197329	1.314858	1.053353
H	1.495586	1.878697	0.665044
H	1.773094	0.456741	1.160130

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	1.415859
B1	O5	1.485006
B1	F2	1.386235
B1	F3	1.388524
O5	H7	1.036296
O5	H6	1.068991
H8	O19	0.965652
H9	O17	0.962309
H10	O21	0.991089
O11	H12	0.995967
O11	H15	0.963543
O13	H16	0.986504
O13	H14	0.989184
O17	H18	0.988104
O19	H20	0.962880
O21	H22	0.962952
O23	H24	0.976869
O23	H25	0.962827
O26	H27	0.977132
O26	H28	0.962715
O29	H31	0.963193
O29	H30	0.980378

Solvation input


CPCM Dielectric	-0.08659016Eh
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	-1010.60456579	Eh
Nuclear Repulsion	1070.68599608	Eh
Electronic Energy	-2081.29056187	Eh
One Electron Energy	-3534.28739073	Eh
Two Electron Energy	1452.99682886	Eh
Potential Energy	-2014.94069352	Eh
Kinetic Energy	1004.33612772	Eh
Virial Ratio	2.00624137

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40885	-1.37136	-0.96251
y	22.79579	-20.09740	2.69838
z	-1.70520	2.06555	0.36035
μ [Debye]			7.33939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60456579	Eh
Dispersion correction	-0.012832	Eh
Final Single Point Energy	-1010.51319518	Eh
CPCM Dielectric	-0.08659016	Eh
Nuclear Repulsion	1070.68599608	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF240_orca
B	-0.025435	-1.989591	-0.029398
F	0.744478	-3.142355	-0.027866
F	-1.379800	-2.291612	0.019423
F	0.309699	-1.203269	1.099216
O	0.243819	-1.240590	-1.282694
H	-0.276793	-0.318934	-1.434729
H	1.228493	-1.178903	-1.600169
H	-1.249717	-0.101394	1.911026
H	4.687325	0.512205	-0.603955
H	-0.532728	2.938047	0.606693
O	2.612291	-1.165804	-2.096614
H	3.110224	-0.398393	-1.702617
O	-0.991476	0.849154	-1.654909
H	-1.879195	0.707282	-1.241995
H	2.584795	-0.995899	-3.044606
H	-0.571176	1.566095	-1.123396
O	3.881020	0.868379	-0.990003
H	3.293449	1.058417	-0.218690
O	-2.067246	0.379939	2.091080
H	-2.473464	-0.072184	2.838104
O	0.149910	2.730653	-0.080908
H	0.359953	3.566538	-0.510430
O	-1.731074	3.104511	1.780748
H	-1.868939	2.165083	2.011652
H	-2.513670	3.338584	1.270821
O	-3.341593	0.399464	-0.384885
H	-2.978345	0.361986	0.521293
H	-3.540199	-0.517879	-0.598867
O	2.197298	1.317620	1.055489
H	1.496835	1.880121	0.662909
H	1.773044	0.459489	1.162244

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	1.415764
B1	O5	1.484672
B1	F2	1.386230
B1	F3	1.388490
O5	H7	1.036426
O5	H6	1.069393
H8	O19	0.965637
H9	O17	0.962300
H10	O21	0.990859
O11	H12	0.996037
O11	H15	0.963490
O13	H16	0.986490
O13	H14	0.989278
O17	H18	0.988068
O19	H20	0.963054
O21	H22	0.962970
O23	H24	0.977163
O23	H25	0.962950
O26	H27	0.976991
O26	H28	0.962679
O29	H31	0.963212
O29	H30	0.980395

Solvation input


CPCM Dielectric	-0.08661891Eh
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	-1010.60457752	Eh
Nuclear Repulsion	1070.76423305	Eh
Electronic Energy	-2081.36881056	Eh
One Electron Energy	-3534.45505974	Eh
Two Electron Energy	1453.08624918	Eh
Potential Energy	-2014.94197283	Eh
Kinetic Energy	1004.33739532	Eh
Virial Ratio	2.00624012

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39112	-1.35523	-0.96411
y	22.78060	-20.08091	2.69969
z	-1.70427	2.06332	0.35906
μ [Debye]			7.34345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60457752	Eh
Dispersion correction	-0.01283059	Eh
Final Single Point Energy	-1010.51320224	Eh
CPCM Dielectric	-0.08661891	Eh
Nuclear Repulsion	1070.76423305	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF240_orca
B	-0.025435	-1.989591	-0.029398
F	0.744478	-3.142355	-0.027866
F	-1.379800	-2.291612	0.019423
F	0.309699	-1.203269	1.099216
O	0.243819	-1.240590	-1.282694
H	-0.276793	-0.318934	-1.434729
H	1.228493	-1.178903	-1.600169
H	-1.249717	-0.101394	1.911026
H	4.687325	0.512205	-0.603955
H	-0.532728	2.938047	0.606693
O	2.612291	-1.165804	-2.096614
H	3.110224	-0.398393	-1.702617
O	-0.991476	0.849154	-1.654909
H	-1.879195	0.707282	-1.241995
H	2.584795	-0.995899	-3.044606
H	-0.571176	1.566095	-1.123396
O	3.881020	0.868379	-0.990003
H	3.293449	1.058417	-0.218690
O	-2.067246	0.379939	2.091080
H	-2.473464	-0.072184	2.838104
O	0.149910	2.730653	-0.080908
H	0.359953	3.566538	-0.510430
O	-1.731074	3.104511	1.780748
H	-1.868939	2.165083	2.011652
H	-2.513670	3.338584	1.270821
O	-3.341593	0.399464	-0.384885
H	-2.978345	0.361986	0.521293
H	-3.540199	-0.517879	-0.598867
O	2.197298	1.317620	1.055489
H	1.496835	1.880121	0.662909
H	1.773044	0.459489	1.162244

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	1.415764
B1	O5	1.484672
B1	F2	1.386230
B1	F3	1.388490
O5	H7	1.036426
O5	H6	1.069393
H8	O19	0.965637
H9	O17	0.962300
H10	O21	0.990859
O11	H12	0.996037
O11	H15	0.963490
O13	H16	0.986490
O13	H14	0.989278
O17	H18	0.988068
O19	H20	0.963054
O21	H22	0.962970
O23	H24	0.977163
O23	H25	0.962950
O26	H27	0.976991
O26	H28	0.962679
O29	H31	0.963212
O29	H30	0.980395

Solvation input


CPCM Dielectric	-0.08663033Eh
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	-1010.60460174	Eh
Nuclear Repulsion	1070.76423305	Eh
Electronic Energy	-2081.36883478	Eh
One Electron Energy	-3534.45511278	Eh
Two Electron Energy	1453.08627799	Eh
Potential Energy	-2014.94203177	Eh
Kinetic Energy	1004.33743003	Eh
Virial Ratio	2.00624011

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39112	-1.35533	-0.96421
y	22.78060	-20.08006	2.70054
z	-1.70427	2.06309	0.35882
μ [Debye]			7.34547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60460174	Eh
Dispersion correction	-0.01283059	Eh
Final Single Point Energy	-1010.51322646	Eh
CPCM Dielectric	-0.08663033	Eh
Nuclear Repulsion	1070.76423305	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