/7H2O/7H2O-BF3/water CONF84

Title:	/7H2O/7H2O-BF3/water CONF84_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496495
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/water CONF84_orca
O	1.148273	0.702744	1.604255
H	2.040601	0.606403	1.069469
H	0.716427	1.610470	1.357943
H	3.793781	-0.231577	0.691531
O	2.225074	-0.653994	-1.930090
H	2.015874	-1.524472	-1.525969
O	-0.429068	-1.120455	0.686260
H	0.522380	-0.021894	1.277279
H	1.373688	-0.203163	-1.949465
H	-0.864226	-1.621806	1.387315
O	3.259071	0.458218	0.280981
H	2.943870	0.067111	-0.576006
O	-2.534243	2.621373	0.975950
H	-2.625702	1.709605	0.670861
H	-2.825474	2.594116	1.895338
O	0.128364	2.910296	0.952537
H	-0.858871	2.830963	0.980174
H	0.335016	2.988757	0.012257
O	1.474616	-2.925240	-0.555746
H	0.919377	-3.434683	-1.154194
H	0.843584	-2.406725	-0.030713
B	-1.340153	-0.726642	-0.386035
F	-0.688355	0.244978	-1.156475
F	-1.691140	-1.805117	-1.202379
F	-2.535995	-0.178906	0.140099

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.011808
O1	H2	1.044762
O1	H3	1.034953
H4	O11	0.964512
O5	H9	0.963578
O5	H6	0.982248
O7	H10	0.965502
O7	B22	1.461157
O11	H12	0.993349
O13	H14	0.965798
O13	H15	0.964797
O16	H18	0.965913
O16	H17	0.990803
O19	H21	0.970937
O19	H20	0.962269
B22	F25	1.416640
B22	F23	1.400880
B22	F24	1.397397

Solvation input


CPCM Dielectric	-0.07246690Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02407696	Eh
Nuclear Repulsion	800.99726146	Eh
Electronic Energy	-1659.02133842	Eh
One Electron Energy	-2784.82657069	Eh
Two Electron Energy	1125.80523227	Eh
Potential Energy	-1710.72067402	Eh
Kinetic Energy	852.69659706	Eh
Virial Ratio	2.00624780

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.21765	-13.52254	0.69511
y	5.27130	-5.40209	-0.13080
z	6.72782	-4.53079	2.19703
μ [Debye]			5.86666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02407696	Eh
Dispersion correction	-0.00994584	Eh
Final Single Point Energy	-857.9491015	Eh
CPCM Dielectric	-0.0724669	Eh
Nuclear Repulsion	800.99726146	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF84_orca
O	1.145953	0.701582	1.605719
H	2.038210	0.600808	1.072602
H	0.719096	1.611772	1.354637
H	3.793982	-0.224139	0.691122
O	2.229108	-0.657988	-1.925398
H	2.012249	-1.525932	-1.521446
O	-0.425158	-1.127245	0.680525
H	0.517473	-0.022111	1.278473
H	1.378647	-0.205206	-1.954490
H	-0.860887	-1.627205	1.380686
O	3.255210	0.461095	0.278925
H	2.941828	0.064888	-0.575798
O	-2.537701	2.621235	0.976673
H	-2.629187	1.709005	0.670511
H	-2.820468	2.592178	1.896916
O	0.126261	2.909152	0.950544
H	-0.860772	2.825834	0.978502
H	0.334143	2.997365	0.012646
O	1.474203	-2.926566	-0.556021
H	0.913816	-3.432535	-1.152841
H	0.846731	-2.404304	-0.029376
B	-1.338232	-0.724702	-0.386591
F	-0.685317	0.244373	-1.158618
F	-1.696910	-1.802165	-1.200130
F	-2.525524	-0.168831	0.147421

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.012822
O1	H2	1.044266
O1	H3	1.036193
H4	O11	0.964224
O5	H9	0.963920
O5	H6	0.981597
O7	H10	0.964389
O7	B22	1.460987
O11	H12	0.992844
O13	H14	0.966576
O13	H15	0.963145
O16	H18	0.964702
O16	H17	0.990938
O19	H21	0.971511
O19	H20	0.962410
B22	F25	1.415565
B22	F23	1.400511
B22	F24	1.396933

Solvation input


CPCM Dielectric	-0.07228249Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02432428	Eh
Nuclear Repulsion	801.34172128	Eh
Electronic Energy	-1659.36604556	Eh
One Electron Energy	-2785.50384311	Eh
Two Electron Energy	1126.13779756	Eh
Potential Energy	-1710.73020820	Eh
Kinetic Energy	852.70588392	Eh
Virial Ratio	2.00623713

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.19909	-13.51213	0.68696
y	5.25225	-5.37542	-0.12317
z	6.71383	-4.52625	2.18758
μ [Debye]			5.83651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02432428	Eh
Dispersion correction	-0.00995203	Eh
Final Single Point Energy	-857.94916777	Eh
CPCM Dielectric	-0.07228249	Eh
Nuclear Repulsion	801.34172128	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF84_orca
O	1.139956	0.700949	1.607057
H	2.031725	0.606958	1.073708
H	0.707129	1.607418	1.344981
H	3.792613	-0.212893	0.691777
O	2.237980	-0.667379	-1.917508
H	2.012215	-1.532036	-1.511886
O	-0.413331	-1.141459	0.669313
H	0.518922	-0.031126	1.280776
H	1.387932	-0.214126	-1.963113
H	-0.851142	-1.639377	1.368162
O	3.248508	0.465596	0.276077
H	2.936243	0.061112	-0.575426
O	-2.544651	2.620272	0.979288
H	-2.634684	1.707453	0.671385
H	-2.811346	2.587403	1.902728
O	0.120489	2.906358	0.948822
H	-0.866631	2.822300	0.972100
H	0.335467	3.016058	0.015785
O	1.469768	-2.928243	-0.555694
H	0.902784	-3.428722	-1.151311
H	0.845929	-2.401039	-0.027775
B	-1.331353	-0.719922	-0.387051
F	-0.675502	0.242140	-1.163955
F	-1.712091	-1.792024	-1.196633
F	-2.500202	-0.145298	0.163616

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.013941
O1	H2	1.043335
O1	H3	1.038128
H4	O11	0.963952
O5	H6	0.981392
O5	H9	0.964417
O7	H10	0.963323
O7	B22	1.461630
O11	H12	0.993063
O13	H14	0.967548
O13	H15	0.961742
O16	H17	0.990966
O16	H18	0.963747
O19	H20	0.962658
O19	H21	0.972532
B22	F25	1.414084
B22	F23	1.399744
B22	F24	1.396348

Solvation input


CPCM Dielectric	-0.07197831Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02477010	Eh
Nuclear Repulsion	802.14452189	Eh
Electronic Energy	-1660.16929199	Eh
One Electron Energy	-2787.09373656	Eh
Two Electron Energy	1126.92444457	Eh
Potential Energy	-1710.74177353	Eh
Kinetic Energy	852.71700344	Eh
Virial Ratio	2.00622453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.14419	-13.47928	0.66491
y	5.19702	-5.30908	-0.11206
z	6.68121	-4.51624	2.16497
μ [Debye]			5.76364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0247701	Eh
Dispersion correction	-0.00996883	Eh
Final Single Point Energy	-857.94918443	Eh
CPCM Dielectric	-0.07197831	Eh
Nuclear Repulsion	802.14452189	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF84_orca
O	1.133333	0.700971	1.608200
H	2.024562	0.606007	1.075374
H	0.703296	1.609469	1.343225
H	3.792509	-0.198997	0.692681
O	2.247082	-0.678542	-1.911855
H	2.016615	-1.542164	-1.504959
O	-0.399265	-1.154142	0.659437
H	0.513748	-0.031245	1.280285
H	1.397398	-0.226016	-1.969748
H	-0.839072	-1.651839	1.357620
O	3.241853	0.472357	0.273918
H	2.930749	0.059668	-0.575353
O	-2.551930	2.620216	0.981470
H	-2.636656	1.706719	0.673141
H	-2.806036	2.583435	1.908729
O	0.112985	2.902392	0.946965
H	-0.874197	2.818877	0.967097
H	0.333082	3.028152	0.017015
O	1.462972	-2.930930	-0.554898
H	0.894761	-3.427631	-1.152532
H	0.838840	-2.398735	-0.030799
B	-1.322836	-0.714917	-0.386685
F	-0.663310	0.239152	-1.169274
F	-1.729066	-1.778829	-1.194492
F	-2.474731	-0.123046	0.180702

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.013683
O1	H2	1.042694
O1	H3	1.039477
H4	O11	0.964002
O5	H6	0.982101
O5	H9	0.964414
O7	H10	0.963635
O7	B22	1.462967
O11	H12	0.994163
O13	H14	0.967844
O13	H15	0.962150
O16	H17	0.990913
O16	H18	0.963880
O19	H20	0.962674
O19	H21	0.973371
B22	F25	1.413896
B22	F23	1.399167
B22	F24	1.396239

Solvation input


CPCM Dielectric	-0.07170901Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02513796	Eh
Nuclear Repulsion	802.86682828	Eh
Electronic Energy	-1660.89196624	Eh
One Electron Energy	-2788.53140566	Eh
Two Electron Energy	1127.63943942	Eh
Potential Energy	-1710.74404088	Eh
Kinetic Energy	852.71890292	Eh
Virial Ratio	2.00622272

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.08791	-13.43698	0.65093
y	5.13613	-5.24025	-0.10412
z	6.64889	-4.50171	2.14718
μ [Debye]			5.70910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02513796	Eh
Dispersion correction	-0.00998453	Eh
Final Single Point Energy	-857.94913589	Eh
CPCM Dielectric	-0.07170901	Eh
Nuclear Repulsion	802.86682828	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF84_orca
O	1.126564	0.702959	1.607238
H	2.018026	0.613356	1.074779
H	0.689717	1.608436	1.338946
H	3.793016	-0.181946	0.698039
O	2.260625	-0.693358	-1.906586
H	2.024579	-1.556503	-1.499460
O	-0.384734	-1.165869	0.650112
H	0.516278	-0.035947	1.279297
H	1.412099	-0.241030	-1.978428
H	-0.825213	-1.665110	1.347867
O	3.236539	0.480452	0.272404
H	2.928501	0.055966	-0.573748
O	-2.560107	2.623104	0.983908
H	-2.634983	1.708879	0.674456
H	-2.805095	2.580336	1.914046
O	0.103893	2.898942	0.947320
H	-0.883770	2.819775	0.964788
H	0.327762	3.036404	0.019902
O	1.454449	-2.936132	-0.556014
H	0.888902	-3.429657	-1.158637
H	0.827628	-2.396270	-0.040809
B	-1.315522	-0.708786	-0.384073
F	-0.651256	0.234384	-1.175021
F	-1.752284	-1.763140	-1.188456
F	-2.448960	-0.098862	0.203430

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.012905
O1	H2	1.042231
O1	H3	1.040531
H4	O11	0.964159
O5	H6	0.983102
O5	H9	0.964240
O7	H10	0.964430
O7	B22	1.464524
O11	H12	0.995514
O13	H14	0.968078
O13	H15	0.962811
O16	H17	0.990985
O16	H18	0.963907
O19	H20	0.962582
O19	H21	0.974573
B22	F25	1.414867
B22	F23	1.398720
B22	F24	1.396229

Solvation input


CPCM Dielectric	-0.07153222Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02539524	Eh
Nuclear Repulsion	803.33785656	Eh
Electronic Energy	-1661.36325180	Eh
One Electron Energy	-2789.46278039	Eh
Two Electron Energy	1128.09952859	Eh
Potential Energy	-1710.74231174	Eh
Kinetic Energy	852.71691650	Eh
Virial Ratio	2.00622537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.04792	-13.40452	0.64340
y	5.06286	-5.16390	-0.10104
z	6.58770	-4.47029	2.11741
μ [Debye]			5.63086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02539524	Eh
Dispersion correction	-0.00999452	Eh
Final Single Point Energy	-857.94904575	Eh
CPCM Dielectric	-0.07153222	Eh
Nuclear Repulsion	803.33785656	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF84_orca
O	1.125513	0.705025	1.605286
H	2.017536	0.617770	1.073123
H	0.685316	1.609871	1.340524
H	3.795201	-0.175324	0.703321
O	2.271765	-0.700032	-1.906399
H	2.034286	-1.563737	-1.500193
O	-0.382263	-1.166323	0.648842
H	0.518956	-0.035293	1.276741
H	1.424163	-0.247793	-1.983291
H	-0.819326	-1.668911	1.347219
O	3.237626	0.483741	0.274035
H	2.932680	0.055331	-0.571611
O	-2.562044	2.627503	0.983673
H	-2.630529	1.713002	0.673832
H	-2.811562	2.582670	1.912810
O	0.100422	2.898635	0.949545
H	-0.887669	2.823465	0.968417
H	0.322483	3.032056	0.021281
O	1.450327	-2.938841	-0.560815
H	0.890284	-3.432942	-1.167947
H	0.819893	-2.397160	-0.051209
B	-1.318385	-0.707891	-0.379996
F	-0.654929	0.230260	-1.177355
F	-1.766248	-1.760238	-1.179685
F	-2.446871	-0.094487	0.215176

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.011891
O1	H2	1.042361
O1	H3	1.040490
H4	O11	0.964128
O5	H6	0.983558
O5	H9	0.963775
O7	H10	0.965064
O7	B22	1.464579
O11	H12	0.995813
O13	H14	0.967990
O13	H15	0.963102
O16	H17	0.991126
O16	H18	0.963736
O19	H20	0.962493
O19	H21	0.974969
B22	F25	1.415618
B22	F23	1.398600
B22	F24	1.395535

Solvation input


CPCM Dielectric	-0.07153633Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02534513	Eh
Nuclear Repulsion	802.97877639	Eh
Electronic Energy	-1661.00412153	Eh
One Electron Energy	-2788.74647514	Eh
Two Electron Energy	1127.74235361	Eh
Potential Energy	-1710.73988649	Eh
Kinetic Energy	852.71454135	Eh
Virial Ratio	2.00622811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.09025	-13.43226	0.65799
y	5.05282	-5.15562	-0.10280
z	6.53560	-4.43647	2.09913
μ [Debye]			5.59765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02534513	Eh
Dispersion correction	-0.00998227	Eh
Final Single Point Energy	-857.94905429	Eh
CPCM Dielectric	-0.07153633	Eh
Nuclear Repulsion	802.97877639	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF84_orca
O	1.125513	0.705025	1.605286
H	2.017536	0.617770	1.073123
H	0.685316	1.609871	1.340524
H	3.795201	-0.175324	0.703321
O	2.271765	-0.700032	-1.906399
H	2.034286	-1.563737	-1.500193
O	-0.382263	-1.166323	0.648842
H	0.518956	-0.035293	1.276741
H	1.424163	-0.247793	-1.983291
H	-0.819326	-1.668911	1.347219
O	3.237626	0.483741	0.274035
H	2.932680	0.055331	-0.571611
O	-2.562044	2.627503	0.983673
H	-2.630529	1.713002	0.673832
H	-2.811562	2.582670	1.912810
O	0.100422	2.898635	0.949545
H	-0.887669	2.823465	0.968417
H	0.322483	3.032056	0.021281
O	1.450327	-2.938841	-0.560815
H	0.890284	-3.432942	-1.167947
H	0.819893	-2.397160	-0.051209
B	-1.318385	-0.707891	-0.379996
F	-0.654929	0.230260	-1.177355
F	-1.766248	-1.760238	-1.179685
F	-2.446871	-0.094487	0.215176

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.011891
O1	H2	1.042361
O1	H3	1.040490
H4	O11	0.964128
O5	H6	0.983558
O5	H9	0.963775
O7	H10	0.965064
O7	B22	1.464579
O11	H12	0.995813
O13	H14	0.967990
O13	H15	0.963102
O16	H17	0.991126
O16	H18	0.963736
O19	H20	0.962493
O19	H21	0.974969
B22	F25	1.415618
B22	F23	1.398600
B22	F24	1.395535

Solvation input


CPCM Dielectric	-0.07153670Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02536935	Eh
Nuclear Repulsion	802.97877639	Eh
Electronic Energy	-1661.00414574	Eh
One Electron Energy	-2788.74787559	Eh
Two Electron Energy	1127.74372985	Eh
Potential Energy	-1710.74137392	Eh
Kinetic Energy	852.71600457	Eh
Virial Ratio	2.00622642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.09025	-13.43241	0.65784
y	5.05282	-5.15572	-0.10290
z	6.53560	-4.43645	2.09915
μ [Debye]			5.59759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02536935	Eh
Dispersion correction	-0.00998227	Eh
Final Single Point Energy	-857.9490785	Eh
CPCM Dielectric	-0.0715367	Eh
Nuclear Repulsion	802.97877639	Eh

Report data

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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