/9H2O/9Agua-BF3/water CONF2

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF2_orca
B	0.806219	-1.690514	-0.515790
F	2.102763	-2.155006	-0.667227
F	-0.109749	-2.703641	-0.821050
F	0.601128	-1.250515	0.791473
O	0.593784	-0.584996	-1.500025
H	-0.298021	-0.018542	-1.419733
H	1.383928	0.079274	-1.556904
H	-2.768883	1.585818	1.441176
H	2.616871	0.590002	1.434906
H	-2.068201	-2.500337	-0.675553
O	2.505091	1.044213	-1.563481
H	2.649041	1.222693	-0.597823
O	-1.432290	0.835015	-1.359399
H	-1.038905	1.729943	-1.499558
H	3.298612	0.591625	-1.868538
H	-1.710106	0.855136	-0.414293
O	2.697307	1.471130	1.056633
H	1.826746	1.891451	1.223503
O	-1.965347	1.074300	1.301853
H	-2.150959	0.170713	1.666345
O	-2.978401	-2.253643	-0.464318
H	-3.097467	-1.409610	-0.911657
O	-0.138743	3.234702	-1.411220
H	0.698313	2.982042	-1.814287
H	0.032842	3.166113	-0.451115
O	-2.513589	-1.404571	2.105338
H	-2.730204	-1.761800	1.217156
H	-1.660054	-1.797819	2.315294
O	0.256293	2.671278	1.299510
H	0.155307	3.360825	1.963782
H	-0.508438	2.069187	1.420935

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	1.399503
B1	F2	1.385537
B1	F4	1.394488
B1	O5	1.495332
O5	H7	1.033836
O5	H6	1.059544
H8	O19	0.962669
H9	O17	0.962261
H10	O21	0.966407
O11	H12	0.992508
O11	H15	0.963105
O13	H16	0.985298
O13	H14	0.987569
O17	H18	0.981016
O19	H20	0.991855
O21	H22	0.962643
O23	H24	0.962789
O23	H25	0.977726
O26	H28	0.962937
O26	H27	0.981530
O29	H30	0.962772
O29	H31	0.980852

Solvation input


CPCM Dielectric	-0.08117425Eh
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	-1010.60460425	Eh
Nuclear Repulsion	1087.44146279	Eh
Electronic Energy	-2098.04606705	Eh
One Electron Energy	-3566.85169028	Eh
Two Electron Energy	1468.80562323	Eh
Potential Energy	-2014.93276374	Eh
Kinetic Energy	1004.32815949	Eh
Virial Ratio	2.00624940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.38642	8.14556	-0.24086
y	20.45282	-17.37226	3.08057
z	3.92843	-2.54047	1.38796
μ [Debye]			8.61003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60460425	Eh
Dispersion correction	-0.01344109	Eh
Final Single Point Energy	-1010.5130294	Eh
CPCM Dielectric	-0.08117425	Eh
Nuclear Repulsion	1087.44146279	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF2_orca
B	0.807207	-1.692100	-0.511472
F	2.103706	-2.158374	-0.664236
F	-0.110345	-2.706540	-0.811088
F	0.603421	-1.249856	0.794920
O	0.595430	-0.587364	-1.496904
H	-0.296155	-0.020884	-1.417286
H	1.385741	0.077829	-1.554080
H	-2.769969	1.583626	1.441964
H	2.615912	0.586762	1.431296
H	-2.069703	-2.487845	-0.682355
O	2.505431	1.048553	-1.564591
H	2.649431	1.228472	-0.598305
O	-1.430174	0.832545	-1.360185
H	-1.038249	1.728401	-1.499608
H	3.298632	0.592347	-1.867374
H	-1.710108	0.852303	-0.415493
O	2.698761	1.469390	1.056518
H	1.827185	1.889450	1.220157
O	-1.966235	1.073217	1.298771
H	-2.148995	0.169538	1.665019
O	-2.980767	-2.251235	-0.465859
H	-3.110449	-1.406146	-0.909009
O	-0.141029	3.235617	-1.410553
H	0.697072	2.984846	-1.812840
H	0.028824	3.169614	-0.450144
O	-2.508800	-1.405811	2.104703
H	-2.729305	-1.760687	1.215776
H	-1.653114	-1.796929	2.309548
O	0.255330	2.669410	1.297528
H	0.156525	3.357884	1.962971
H	-0.510323	2.068456	1.418150

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	1.400271
B1	F2	1.386239
B1	F4	1.394191
B1	O5	1.495449
O5	H7	1.034573
O5	H6	1.059322
H8	O19	0.962814
H9	O17	0.962473
H10	O21	0.965864
O11	H12	0.993386
O11	H15	0.963831
O13	H16	0.985493
O13	H14	0.987726
O17	H18	0.981261
O19	H20	0.992056
O21	H22	0.963003
O23	H24	0.962878
O23	H25	0.977544
O26	H28	0.962878
O26	H27	0.982217
O29	H30	0.962587
O29	H31	0.980775

Solvation input


CPCM Dielectric	-0.08127102Eh
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	-1010.60469046	Eh
Nuclear Repulsion	1087.42394826	Eh
Electronic Energy	-2098.02863872	Eh
One Electron Energy	-3566.80596551	Eh
Two Electron Energy	1468.77732680	Eh
Potential Energy	-2014.92260408	Eh
Kinetic Energy	1004.31791362	Eh
Virial Ratio	2.00625975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.40330	8.14794	-0.25536
y	20.47842	-17.38340	3.09501
z	3.88060	-2.50042	1.38018
μ [Debye]			8.63808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60469046	Eh
Dispersion correction	-0.01344556	Eh
Final Single Point Energy	-1010.51311134	Eh
CPCM Dielectric	-0.08127102	Eh
Nuclear Repulsion	1087.42394826	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF2_orca
B	0.811461	-1.695144	-0.496690
F	2.107401	-2.165976	-0.652848
F	-0.110153	-2.711319	-0.785362
F	0.611052	-1.246774	0.807518
O	0.600517	-0.594390	-1.487018
H	-0.292037	-0.028568	-1.413074
H	1.388662	0.074166	-1.546189
H	-2.772656	1.578550	1.439939
H	2.615867	0.580926	1.422232
H	-2.082633	-2.465798	-0.692866
O	2.502806	1.059407	-1.566848
H	2.651087	1.230619	-0.598369
O	-1.424129	0.826716	-1.361074
H	-1.033626	1.723368	-1.500312
H	3.294163	0.599796	-1.872196
H	-1.707985	0.847646	-0.417150
O	2.700564	1.466162	1.053136
H	1.827826	1.884770	1.215165
O	-1.967968	1.070507	1.292323
H	-2.147061	0.166398	1.660106
O	-2.993927	-2.235433	-0.472704
H	-3.129479	-1.386770	-0.907656
O	-0.149457	3.240654	-1.407638
H	0.688437	2.994209	-1.813096
H	0.020841	3.172966	-0.447718
O	-2.495501	-1.409428	2.098848
H	-2.720322	-1.763725	1.209962
H	-1.636256	-1.795488	2.298293
O	0.252993	2.663831	1.293327
H	0.157259	3.349785	1.961447
H	-0.512869	2.062891	1.412472

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	1.401897
B1	F2	1.387634
B1	F4	1.393613
B1	O5	1.495629
O5	H7	1.035201
O5	H6	1.059375
H8	O19	0.963027
H9	O17	0.962833
H10	O21	0.965399
O11	H12	0.994612
O11	H15	0.964741
O13	H16	0.985903
O13	H14	0.987859
O17	H18	0.981406
O19	H20	0.992347
O21	H22	0.963217
O23	H24	0.962911
O23	H25	0.977256
O26	H28	0.962872
O26	H27	0.982949
O29	H30	0.962332
O29	H31	0.980749

Solvation input


CPCM Dielectric	-0.08138803Eh
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	-1010.60467817	Eh
Nuclear Repulsion	1087.60685936	Eh
Electronic Energy	-2098.21153753	Eh
One Electron Energy	-3567.14951901	Eh
Two Electron Energy	1468.93798148	Eh
Potential Energy	-2014.91252931	Eh
Kinetic Energy	1004.30785113	Eh
Virial Ratio	2.00626982

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.44290	8.16776	-0.27513
y	20.50585	-17.41105	3.09480
z	3.73272	-2.37074	1.36198
μ [Debye]			8.62284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60467817	Eh
Dispersion correction	-0.01346181	Eh
Final Single Point Energy	-1010.51312254	Eh
CPCM Dielectric	-0.08138803	Eh
Nuclear Repulsion	1087.60685936	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF2_orca
B	0.819275	-1.696890	-0.476635
F	2.113417	-2.173338	-0.637665
F	-0.107464	-2.713503	-0.751649
F	0.626977	-1.238114	0.824841
O	0.606355	-0.603191	-1.474470
H	-0.286912	-0.037017	-1.405271
H	1.390244	0.068778	-1.538780
H	-2.775944	1.571390	1.437815
H	2.613482	0.570871	1.407944
H	-2.097044	-2.438398	-0.711259
O	2.499348	1.066269	-1.570806
H	2.648859	1.241657	-0.602500
O	-1.417602	0.819570	-1.362574
H	-1.030104	1.717356	-1.501951
H	3.291129	0.605213	-1.872947
H	-1.707365	0.842907	-0.420094
O	2.701311	1.459809	1.048082
H	1.828358	1.877647	1.210709
O	-1.969844	1.066928	1.285026
H	-2.142839	0.161868	1.654414
O	-3.007804	-2.217449	-0.479329
H	-3.155607	-1.364876	-0.903223
O	-0.159867	3.244417	-1.405429
H	0.679576	3.007550	-1.813227
H	0.011479	3.174721	-0.445732
O	-2.479079	-1.414226	2.093327
H	-2.717724	-1.760818	1.204626
H	-1.614526	-1.797519	2.275733
O	0.251181	2.656766	1.289128
H	0.159581	3.339375	1.961219
H	-0.515987	2.056877	1.406656

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	1.402847
B1	F2	1.388430
B1	F4	1.393303
B1	O5	1.495723
O5	H7	1.034485
O5	H6	1.059843
H8	O19	0.963132
H9	O17	0.963029
H10	O21	0.965450
O11	H12	0.995355
O11	H15	0.964769
O13	H16	0.986294
O13	H14	0.987725
O17	H18	0.981368
O19	H20	0.992728
O21	H22	0.963542
O23	H24	0.962845
O23	H25	0.977361
O26	H28	0.963139
O26	H27	0.983294
O29	H30	0.962316
O29	H31	0.980931

Solvation input


CPCM Dielectric	-0.08143610Eh
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	-1010.60464018	Eh
Nuclear Repulsion	1088.06203394	Eh
Electronic Energy	-2098.66667412	Eh
One Electron Energy	-3568.03774863	Eh
Two Electron Energy	1469.37107451	Eh
Potential Energy	-2014.90395743	Eh
Kinetic Energy	1004.29931725	Eh
Virial Ratio	2.00627833

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.52913	8.21170	-0.31743
y	20.52893	-17.41924	3.10968
z	3.52885	-2.20367	1.32518
μ [Debye]			8.62976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60464018	Eh
Dispersion correction	-0.01348524	Eh
Final Single Point Energy	-1010.51310131	Eh
CPCM Dielectric	-0.0814361	Eh
Nuclear Repulsion	1088.06203394	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF2_orca
B	0.829215	-1.695810	-0.449953
F	2.120684	-2.178591	-0.614677
F	-0.102917	-2.712595	-0.705664
F	0.649649	-1.219296	0.847268
O	0.612371	-0.613517	-1.459921
H	-0.282075	-0.046938	-1.397198
H	1.390546	0.062038	-1.532005
H	-2.779589	1.563324	1.435383
H	2.606756	0.556846	1.387754
H	-2.116611	-2.406410	-0.736602
O	2.494225	1.071252	-1.575253
H	2.646079	1.245108	-0.606910
O	-1.411086	0.810562	-1.363695
H	-1.026673	1.709274	-1.503836
H	3.286443	0.612756	-1.878919
H	-1.705623	0.836526	-0.422466
O	2.700410	1.451652	1.043354
H	1.827431	1.868844	1.206507
O	-1.971138	1.063805	1.278967
H	-2.136477	0.157271	1.649254
O	-3.026004	-2.195268	-0.490428
H	-3.186796	-1.338565	-0.901369
O	-0.173291	3.246899	-1.403279
H	0.668639	3.024516	-1.814226
H	0.001630	3.174812	-0.444104
O	-2.458960	-1.420982	2.083182
H	-2.706699	-1.759834	1.194351
H	-1.589074	-1.799475	2.250193
O	0.249779	2.649090	1.285503
H	0.162740	3.327172	1.962900
H	-0.518743	2.050262	1.401896

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	1.402893
B1	F2	1.388562
B1	F4	1.393590
B1	O5	1.496133
O5	H7	1.033018
O5	H6	1.060651
H8	O19	0.963109
H9	O17	0.963359
H10	O21	0.965494
O11	H12	0.995477
O11	H15	0.964386
O13	H16	0.986579
O13	H14	0.987470
O17	H18	0.981204
O19	H20	0.993103
O21	H22	0.963673
O23	H24	0.962901
O23	H25	0.977656
O26	H28	0.963250
O26	H27	0.982963
O29	H30	0.962412
O29	H31	0.981208

Solvation input


CPCM Dielectric	-0.08140707Eh
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	-1010.60458419	Eh
Nuclear Repulsion	1088.90917335	Eh
Electronic Energy	-2099.51375754	Eh
One Electron Energy	-3569.70603070	Eh
Two Electron Energy	1470.19227316	Eh
Potential Energy	-2014.90130721	Eh
Kinetic Energy	1004.29672302	Eh
Virial Ratio	2.00628087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.63852	8.27222	-0.36630
y	20.51207	-17.39799	3.11408
z	3.24567	-1.98364	1.26203
μ [Debye]			8.59127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60458419	Eh
Dispersion correction	-0.0135186	Eh
Final Single Point Energy	-1010.51305999	Eh
CPCM Dielectric	-0.08140707	Eh
Nuclear Repulsion	1088.90917335	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF2_orca
B	0.843895	-1.690421	-0.411144
F	2.130420	-2.183451	-0.579018
F	-0.097761	-2.705294	-0.632408
F	0.685677	-1.181126	0.878238
O	0.619733	-0.628279	-1.442323
H	-0.275945	-0.060319	-1.387380
H	1.391398	0.049963	-1.526935
H	-2.782409	1.553606	1.432585
H	2.591152	0.535870	1.359764
H	-2.147548	-2.369215	-0.769230
O	2.487463	1.073174	-1.583348
H	2.641216	1.247463	-0.615980
O	-1.403103	0.797257	-1.363964
H	-1.022849	1.697178	-1.506192
H	3.282308	0.622774	-1.890430
H	-1.702214	0.826855	-0.424140
O	2.696750	1.438128	1.037733
H	1.825845	1.858528	1.202876
O	-1.970679	1.060024	1.275308
H	-2.127937	0.151521	1.644674
O	-3.053464	-2.163395	-0.508888
H	-3.221517	-1.301217	-0.903675
O	-0.193560	3.248541	-1.400724
H	0.652082	3.049328	-1.816678
H	-0.011429	3.172579	-0.442797
O	-2.429370	-1.432696	2.067445
H	-2.697406	-1.757428	1.179368
H	-1.552507	-1.808573	2.204860
O	0.249515	2.639885	1.282774
H	0.167144	3.311936	1.966922
H	-0.520076	2.041664	1.398751

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	1.402013
B1	F2	1.387951
B1	F4	1.395321
B1	O5	1.497239
O5	H7	1.030843
O5	H6	1.061996
H8	O19	0.962946
H9	O17	0.963807
H10	O21	0.964792
O11	H12	0.994896
O11	H15	0.963814
O13	H16	0.986718
O13	H14	0.987259
O17	H18	0.981063
O19	H20	0.993247
O21	H22	0.963042
O23	H24	0.963231
O23	H25	0.978042
O26	H28	0.963875
O26	H27	0.982840
O29	H30	0.962547
O29	H31	0.981626

Solvation input


CPCM Dielectric	-0.08110144Eh
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	-1010.60449251	Eh
Nuclear Repulsion	1090.32208381	Eh
Electronic Energy	-2100.92657632	Eh
One Electron Energy	-3572.50341093	Eh
Two Electron Energy	1471.57683460	Eh
Potential Energy	-2014.89549161	Eh
Kinetic Energy	1004.29099910	Eh
Virial Ratio	2.00628652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.79705	8.36256	-0.43449
y	20.43700	-17.32530	3.11169
z	2.81126	-1.66511	1.14615
μ [Debye]			8.50082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60449251	Eh
Dispersion correction	-0.01356777	Eh
Final Single Point Energy	-1010.51295529	Eh
CPCM Dielectric	-0.08110144	Eh
Nuclear Repulsion	1090.32208381	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF2_orca
B	0.838782	-1.689400	-0.427191
F	2.126636	-2.177937	-0.589728
F	-0.098438	-2.703102	-0.659049
F	0.673285	-1.186820	0.863480
O	0.616123	-0.622727	-1.453185
H	-0.278994	-0.054953	-1.393655
H	1.391191	0.052513	-1.533505
H	-2.779397	1.558123	1.434934
H	2.592584	0.545480	1.372011
H	-2.138135	-2.390770	-0.756719
O	2.490711	1.066015	-1.580903
H	2.642816	1.240653	-0.614160
O	-1.407368	0.801413	-1.362474
H	-1.025633	1.700801	-1.504961
H	3.286380	0.618462	-1.889655
H	-1.702167	0.829448	-0.421700
O	2.695979	1.443891	1.041853
H	1.825293	1.865177	1.206298
O	-1.968215	1.062545	1.281972
H	-2.129268	0.154475	1.649451
O	-3.043828	-2.176364	-0.503738
H	-3.201179	-1.315943	-0.905164
O	-0.186966	3.244603	-1.402531
H	0.657869	3.041267	-1.817069
H	-0.004683	3.170466	-0.444631
O	-2.443014	-1.429192	2.072390
H	-2.704332	-1.758450	1.185000
H	-1.570834	-1.809037	2.219720
O	0.251284	2.646285	1.286800
H	0.165514	3.320807	1.967949
H	-0.517159	2.047069	1.404187

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	1.399904
B1	F2	1.386959
B1	F4	1.394922
B1	O5	1.496674
O5	H7	1.031082
O5	H6	1.061671
H8	O19	0.962814
H9	O17	0.962724
H10	O21	0.964494
O11	H12	0.994096
O11	H15	0.963702
O13	H16	0.986280
O13	H14	0.987382
O17	H18	0.981131
O19	H20	0.992759
O21	H22	0.962407
O23	H24	0.962774
O23	H25	0.977904
O26	H28	0.962645
O26	H27	0.981916
O29	H30	0.962445
O29	H31	0.981501

Solvation input


CPCM Dielectric	-0.08099420Eh
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	-1010.60458561	Eh
Nuclear Repulsion	1090.04643486	Eh
Electronic Energy	-2100.65102047	Eh
One Electron Energy	-3571.97120863	Eh
Two Electron Energy	1471.32018816	Eh
Potential Energy	-2014.91551258	Eh
Kinetic Energy	1004.31092696	Eh
Virial Ratio	2.00626664

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.73879	8.33423	-0.40456
y	20.42185	-17.31637	3.10548
z	2.97065	-1.79910	1.17155
μ [Debye]			8.49896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60458561	Eh
Dispersion correction	-0.01354728	Eh
Final Single Point Energy	-1010.51306018	Eh
CPCM Dielectric	-0.0809942	Eh
Nuclear Repulsion	1090.04643486	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF2_orca
B	0.840080	-1.686487	-0.426786
F	2.127171	-2.175775	-0.585415
F	-0.096887	-2.699741	-0.647877
F	0.677340	-1.171092	0.860243
O	0.616783	-0.626576	-1.460102
H	-0.277803	-0.057856	-1.397864
H	1.393991	0.046542	-1.540952
H	-2.776210	1.558538	1.437875
H	2.581485	0.545088	1.370936
H	-2.143883	-2.396930	-0.759889
O	2.492862	1.059017	-1.582673
H	2.643943	1.235948	-0.617166
O	-1.406125	0.798013	-1.360739
H	-1.024693	1.697642	-1.504402
H	3.291750	0.619234	-1.894362
H	-1.698949	0.826088	-0.419740
O	2.693316	1.444401	1.046073
H	1.824367	1.870631	1.208387
O	-1.964233	1.063047	1.289035
H	-2.126790	0.154638	1.653709
O	-3.048812	-2.176825	-0.508650
H	-3.196996	-1.311694	-0.904866
O	-0.191807	3.240636	-1.402699
H	0.654904	3.049260	-1.819459
H	-0.005263	3.168133	-0.445726
O	-2.444857	-1.432913	2.071853
H	-2.713425	-1.757759	1.185189
H	-1.571870	-1.814901	2.209491
O	0.253173	2.651063	1.290743
H	0.166284	3.324955	1.972479
H	-0.513996	2.050461	1.409373

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	1.397667
B1	F2	1.386062
B1	F4	1.395908
B1	O5	1.497002
O5	H7	1.031347
O5	H6	1.061885
H8	O19	0.962794
H9	O17	0.962708
H10	O21	0.964605
O11	H12	0.993143
O11	H15	0.963733
O13	H16	0.985907
O13	H14	0.987655
O17	H18	0.981372
O19	H20	0.992280
O21	H22	0.963015
O23	H24	0.962929
O23	H25	0.977677
O26	H28	0.962790
O26	H27	0.981747
O29	H30	0.962520
O29	H31	0.981501

Solvation input


CPCM Dielectric	-0.08085813Eh
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	-1010.60456450	Eh
Nuclear Repulsion	1090.03582507	Eh
Electronic Energy	-2100.64038957	Eh
One Electron Energy	-3571.96800788	Eh
Two Electron Energy	1471.32761831	Eh
Potential Energy	-2014.91903962	Eh
Kinetic Energy	1004.31447512	Eh
Virial Ratio	2.00626307

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.75171	8.34800	-0.40372
y	20.38311	-17.26873	3.11439
z	2.92917	-1.79829	1.13089
μ [Debye]			8.48416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6045645	Eh
Dispersion correction	-0.0135399	Eh
Final Single Point Energy	-1010.51307183	Eh
CPCM Dielectric	-0.08085813	Eh
Nuclear Repulsion	1090.03582507	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF2_orca
B	0.840080	-1.686487	-0.426786
F	2.127171	-2.175775	-0.585415
F	-0.096887	-2.699741	-0.647877
F	0.677340	-1.171092	0.860243
O	0.616783	-0.626576	-1.460102
H	-0.277803	-0.057856	-1.397864
H	1.393991	0.046542	-1.540952
H	-2.776210	1.558538	1.437875
H	2.581485	0.545088	1.370936
H	-2.143883	-2.396930	-0.759889
O	2.492862	1.059017	-1.582673
H	2.643943	1.235948	-0.617166
O	-1.406125	0.798013	-1.360739
H	-1.024693	1.697642	-1.504402
H	3.291750	0.619234	-1.894362
H	-1.698949	0.826088	-0.419740
O	2.693316	1.444401	1.046073
H	1.824367	1.870631	1.208387
O	-1.964233	1.063047	1.289035
H	-2.126790	0.154638	1.653709
O	-3.048812	-2.176825	-0.508650
H	-3.196996	-1.311694	-0.904866
O	-0.191807	3.240636	-1.402699
H	0.654904	3.049260	-1.819459
H	-0.005263	3.168133	-0.445726
O	-2.444857	-1.432913	2.071853
H	-2.713425	-1.757759	1.185189
H	-1.571870	-1.814901	2.209491
O	0.253173	2.651063	1.290743
H	0.166284	3.324955	1.972479
H	-0.513996	2.050461	1.409373

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	1.397667
B1	F2	1.386062
B1	F4	1.395908
B1	O5	1.497002
O5	H7	1.031347
O5	H6	1.061885
H8	O19	0.962794
H9	O17	0.962708
H10	O21	0.964605
O11	H12	0.993143
O11	H15	0.963733
O13	H16	0.985907
O13	H14	0.987655
O17	H18	0.981372
O19	H20	0.992280
O21	H22	0.963015
O23	H24	0.962929
O23	H25	0.977677
O26	H28	0.962790
O26	H27	0.981747
O29	H30	0.962520
O29	H31	0.981501

Solvation input


CPCM Dielectric	-0.08085861Eh
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	-1010.60458370	Eh
Nuclear Repulsion	1090.03582507	Eh
Electronic Energy	-2100.64040877	Eh
One Electron Energy	-3571.96910237	Eh
Two Electron Energy	1471.32869360	Eh
Potential Energy	-2014.92029433	Eh
Kinetic Energy	1004.31571063	Eh
Virial Ratio	2.00626185

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.75171	8.34807	-0.40364
y	20.38311	-17.26878	3.11434
z	2.92917	-1.79814	1.13103
μ [Debye]			8.48415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6045837	Eh
Dispersion correction	-0.0135399	Eh
Final Single Point Energy	-1010.51309103	Eh
CPCM Dielectric	-0.08085861	Eh
Nuclear Repulsion	1090.03582507	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497966
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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