/7H2O/7H2O-BF3/water CONF91

Title:	/7H2O/7H2O-BF3/water CONF91_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496503
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 CONF91_orca
O	0.691277	1.774495	1.166632
H	1.217634	1.038672	1.678830
H	1.249055	2.070775	0.344876
H	1.196681	-0.573383	2.838735
O	-0.096681	1.711077	-2.512775
H	-0.678623	1.469612	-1.778061
O	-1.273878	0.589122	0.036436
H	-0.135352	1.323323	0.779386
H	0.169315	0.845140	-2.883409
H	-2.149203	0.923779	0.261962
O	1.910256	-0.034624	2.409689
H	2.291929	-0.617447	1.742008
O	-0.097183	-1.436370	3.497119
H	-0.557200	-0.810000	4.066583
H	-0.674687	-1.526823	2.725730
O	1.921956	2.453847	-0.929153
H	2.634080	1.818856	-1.064184
H	1.227746	2.205248	-1.595193
O	0.591204	-0.857222	-3.335046
H	0.679220	-1.179447	-2.430659
H	-0.260366	-1.205112	-3.619102
B	-1.221644	-0.864145	-0.065204
F	-1.679363	-1.477993	1.128269
F	-2.010389	-1.336267	-1.115589
F	0.115312	-1.230309	-0.277363

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	H2	1.039632
O1	H3	1.036427
O1	H8	1.018249
H4	O11	0.991731
O5	H6	0.967867
O5	H9	0.978760
O7	H10	0.963873
O7	B22	1.457753
O11	H12	0.964964
O13	H14	0.963454
O13	H15	0.967850
O16	H17	0.963622
O16	H18	0.993649
O19	H20	0.964101
O19	H21	0.962750
B22	F25	1.402333
B22	F23	1.417989
B22	F24	1.395825

Solvation input


CPCM Dielectric	-0.07322977Eh
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	-858.02262507	Eh
Nuclear Repulsion	800.27366432	Eh
Electronic Energy	-1658.29628939	Eh
One Electron Energy	-2783.13448471	Eh
Two Electron Energy	1124.83819532	Eh
Potential Energy	-1710.72927383	Eh
Kinetic Energy	852.70664876	Eh
Virial Ratio	2.00623424

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.94149	-10.39762	0.54387
y	10.54644	-9.97624	0.57020
z	1.26749	-0.21126	1.05623
μ [Debye]			3.34953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02262507	Eh
Dispersion correction	-0.0098939	Eh
Final Single Point Energy	-857.94781178	Eh
CPCM Dielectric	-0.07322977	Eh
Nuclear Repulsion	800.27366432	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF91_orca
O	0.691050	1.772699	1.166605
H	1.219948	1.036546	1.676121
H	1.247580	2.073151	0.345075
H	1.197363	-0.571641	2.839151
O	-0.096988	1.712222	-2.511778
H	-0.679390	1.470407	-1.777268
O	-1.273101	0.587427	0.035092
H	-0.134365	1.320496	0.779312
H	0.169632	0.846205	-2.882799
H	-2.148068	0.922887	0.260296
O	1.911988	-0.034490	2.410034
H	2.292141	-0.617496	1.742939
O	-0.097134	-1.433919	3.496146
H	-0.559092	-0.809610	4.065176
H	-0.673527	-1.524933	2.723531
O	1.922780	2.454305	-0.928381
H	2.635211	1.819407	-1.064814
H	1.227872	2.207395	-1.594703
O	0.590045	-0.855933	-3.332398
H	0.678040	-1.181554	-2.429292
H	-0.261275	-1.203809	-3.618092
B	-1.222382	-0.865788	-0.065574
F	-1.681524	-1.478095	1.128162
F	-2.010371	-1.337527	-1.116725
F	0.114660	-1.233549	-0.275290

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	H2	1.039837
O1	H3	1.036778
O1	H8	1.017739
H4	O11	0.991646
O5	H6	0.968076
O5	H9	0.979147
O7	H10	0.963752
O7	B22	1.457580
O11	H12	0.964068
O13	H14	0.962789
O13	H15	0.968218
O16	H17	0.963985
O16	H18	0.993905
O19	H20	0.964040
O19	H21	0.963008
B22	F25	1.402466
B22	F23	1.418005
B22	F24	1.395845

Solvation input


CPCM Dielectric	-0.07313386Eh
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	-858.02268106	Eh
Nuclear Repulsion	800.29892592	Eh
Electronic Energy	-1658.32160698	Eh
One Electron Energy	-2783.18823100	Eh
Two Electron Energy	1124.86662402	Eh
Potential Energy	-1710.73022130	Eh
Kinetic Energy	852.70754023	Eh
Virial Ratio	2.00623325

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.94800	-10.40332	0.54468
y	10.55943	-9.98893	0.57050
z	1.26197	-0.21444	1.04753
μ [Debye]			3.33302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02268106	Eh
Dispersion correction	-0.00989484	Eh
Final Single Point Energy	-857.94785271	Eh
CPCM Dielectric	-0.07313386	Eh
Nuclear Repulsion	800.29892592	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF91_orca
O	0.691293	1.772075	1.165293
H	1.218993	1.038309	1.679924
H	1.249953	2.067729	0.343352
H	1.197831	-0.572571	2.838097
O	-0.096949	1.712965	-2.511358
H	-0.679085	1.471820	-1.776288
O	-1.273044	0.585657	0.034406
H	-0.133529	1.318538	0.779060
H	0.169486	0.846435	-2.881874
H	-2.147767	0.921201	0.260112
O	1.912337	-0.034535	2.410005
H	2.292830	-0.616007	1.742218
O	-0.097853	-1.432279	3.494842
H	-0.558820	-0.807644	4.063906
H	-0.674726	-1.522697	2.722364
O	1.922983	2.455830	-0.928372
H	2.637309	1.823002	-1.065388
H	1.228368	2.207495	-1.594588
O	0.589228	-0.855965	-3.330355
H	0.676679	-1.179659	-2.426502
H	-0.262689	-1.203261	-3.615249
B	-1.222846	-0.867458	-0.066484
F	-1.682151	-1.479840	1.127199
F	-2.010954	-1.338650	-1.117772
F	0.114208	-1.235684	-0.276003

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	H2	1.040060
O1	H3	1.036870
O1	H8	1.017449
H4	O11	0.991597
O5	H6	0.968174
O5	H9	0.979359
O7	H10	0.963677
O7	B22	1.457478
O11	H12	0.963755
O13	H14	0.962545
O13	H15	0.968339
O16	H17	0.964109
O16	H18	0.993984
O19	H20	0.964041
O19	H21	0.963090
B22	F25	1.402570
B22	F23	1.418045
B22	F24	1.395830

Solvation input


CPCM Dielectric	-0.07321958Eh
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	-858.02267134	Eh
Nuclear Repulsion	800.31960967	Eh
Electronic Energy	-1658.34228100	Eh
One Electron Energy	-2783.22323822	Eh
Two Electron Energy	1124.88095722	Eh
Potential Energy	-1710.72971043	Eh
Kinetic Energy	852.70703909	Eh
Virial Ratio	2.00623383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.95468	-10.40526	0.54942
y	10.57451	-10.00075	0.57376
z	1.27294	-0.21906	1.05388
μ [Debye]			3.35452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02267134	Eh
Dispersion correction	-0.00989646	Eh
Final Single Point Energy	-857.94781566	Eh
CPCM Dielectric	-0.07321958	Eh
Nuclear Repulsion	800.31960967	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF91_orca
O	0.691869	1.771736	1.165008
H	1.219668	1.035846	1.676255
H	1.249737	2.070514	0.343669
H	1.197938	-0.571834	2.838629
O	-0.096539	1.713227	-2.510766
H	-0.678386	1.472190	-1.775610
O	-1.273579	0.584872	0.034410
H	-0.133923	1.320463	0.777760
H	0.169503	0.846663	-2.880960
H	-2.148471	0.919951	0.260431
O	1.912607	-0.034530	2.409656
H	2.294243	-0.617826	1.743251
O	-0.098298	-1.431573	3.493897
H	-0.558626	-0.806036	4.063272
H	-0.675702	-1.522099	2.722121
O	1.923313	2.456005	-0.928358
H	2.636244	1.821695	-1.063864
H	1.228790	2.207862	-1.594550
O	0.588680	-0.855638	-3.329534
H	0.676372	-1.178183	-2.425219
H	-0.263177	-1.203201	-3.613695
B	-1.222733	-0.868223	-0.066813
F	-1.681704	-1.481392	1.126623
F	-2.011075	-1.339750	-1.117735
F	0.114333	-1.235932	-0.277323

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	H2	1.039942
O1	H3	1.036862
O1	H8	1.017615
H4	O11	0.991698
O5	H6	0.968039
O5	H9	0.979160
O7	H10	0.963742
O7	B22	1.457504
O11	H12	0.964353
O13	H14	0.963009
O13	H15	0.968106
O16	H17	0.963837
O16	H18	0.993856
O19	H20	0.964111
O19	H21	0.962916
B22	F25	1.402594
B22	F23	1.418069
B22	F24	1.395800

Solvation input


CPCM Dielectric	-0.07323727Eh
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	-858.02272582	Eh
Nuclear Repulsion	800.34657439	Eh
Electronic Energy	-1658.36930021	Eh
One Electron Energy	-2783.27759576	Eh
Two Electron Energy	1124.90829555	Eh
Potential Energy	-1710.72993156	Eh
Kinetic Energy	852.70720573	Eh
Virial Ratio	2.00623370

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.95309	-10.40414	0.54896
y	10.58361	-10.00607	0.57754
z	1.27906	-0.22156	1.05749
μ [Debye]			3.36555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02272582	Eh
Dispersion correction	-0.0098973	Eh
Final Single Point Energy	-857.94785448	Eh
CPCM Dielectric	-0.07323727	Eh
Nuclear Repulsion	800.34657439	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF91_orca
O	0.692071	1.770858	1.164800
H	1.220976	1.036491	1.677290
H	1.249827	2.070464	0.343620
H	1.198667	-0.571095	2.838199
O	-0.096464	1.714211	-2.509443
H	-0.678392	1.472620	-1.774596
O	-1.273041	0.583150	0.033138
H	-0.132584	1.317715	0.777640
H	0.169823	0.847822	-2.879672
H	-2.147842	0.919027	0.258584
O	1.914002	-0.034503	2.409254
H	2.294281	-0.617822	1.741825
O	-0.098644	-1.429229	3.492724
H	-0.560639	-0.804419	4.061779
H	-0.674974	-1.520658	2.720289
O	1.923583	2.456352	-0.927782
H	2.636824	1.822846	-1.064957
H	1.228936	2.209280	-1.594200
O	0.587624	-0.854143	-3.327000
H	0.675060	-1.180043	-2.423845
H	-0.263788	-1.201297	-3.612887
B	-1.223268	-0.869993	-0.066960
F	-1.683884	-1.481758	1.126599
F	-2.010856	-1.341983	-1.118225
F	0.113777	-1.239085	-0.275603

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	H2	1.040039
O1	H3	1.036915
O1	H8	1.017491
H4	O11	0.991781
O5	H6	0.967991
O5	H9	0.979085
O7	H10	0.963803
O7	B22	1.457437
O11	H12	0.964539
O13	H14	0.963146
O13	H15	0.968076
O16	H17	0.963774
O16	H18	0.993827
O19	H20	0.964129
O19	H21	0.962886
B22	F25	1.402658
B22	F23	1.418100
B22	F24	1.395789

Solvation input


CPCM Dielectric	-0.07317224Eh
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	-858.02272832	Eh
Nuclear Repulsion	800.38286349	Eh
Electronic Energy	-1658.40559181	Eh
One Electron Energy	-2783.35345571	Eh
Two Electron Energy	1124.94786389	Eh
Potential Energy	-1710.72957815	Eh
Kinetic Energy	852.70684983	Eh
Virial Ratio	2.00623412

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.95940	-10.40835	0.55105
y	10.59903	-10.02034	0.57869
z	1.27375	-0.22219	1.05156
μ [Debye]			3.35703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02272832	Eh
Dispersion correction	-0.00989856	Eh
Final Single Point Energy	-857.94783867	Eh
CPCM Dielectric	-0.07317224	Eh
Nuclear Repulsion	800.38286349	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF91_orca
O	0.692461	1.769522	1.164210
H	1.221985	1.034992	1.676038
H	1.249953	2.069983	0.342980
H	1.198752	-0.571452	2.836921
O	-0.096276	1.714984	-2.508846
H	-0.677813	1.473989	-1.773365
O	-1.272853	0.581186	0.032566
H	-0.131912	1.316285	0.777277
H	0.169717	0.848088	-2.878518
H	-2.147465	0.917218	0.258301
O	1.914739	-0.034633	2.409382
H	2.296001	-0.617474	1.742546
O	-0.099591	-1.427098	3.491480
H	-0.560976	-0.802175	4.060490
H	-0.675987	-1.517905	2.718873
O	1.923775	2.457475	-0.927524
H	2.638224	1.825173	-1.065021
H	1.229344	2.209452	-1.593943
O	0.586916	-0.854381	-3.325069
H	0.673622	-1.177552	-2.420877
H	-0.265386	-1.200509	-3.609807
B	-1.223701	-0.871877	-0.067801
F	-1.684692	-1.483642	1.125632
F	-2.011147	-1.343442	-1.119391
F	0.113382	-1.241397	-0.275942

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	H2	1.040143
O1	H3	1.037060
O1	H8	1.017218
H4	O11	0.991767
O5	H6	0.968089
O5	H9	0.979244
O7	H10	0.963753
O7	B22	1.457354
O11	H12	0.964227
O13	H14	0.962900
O13	H15	0.968194
O16	H17	0.963924
O16	H18	0.993914
O19	H20	0.964116
O19	H21	0.962964
B22	F25	1.402733
B22	F23	1.418115
B22	F24	1.395810

Solvation input


CPCM Dielectric	-0.07324898Eh
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	-858.02277074	Eh
Nuclear Repulsion	800.40840008	Eh
Electronic Energy	-1658.43117081	Eh
One Electron Energy	-2783.39642207	Eh
Two Electron Energy	1124.96525126	Eh
Potential Energy	-1710.72984850	Eh
Kinetic Energy	852.70707776	Eh
Virial Ratio	2.00623390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.96441	-10.41071	0.55370
y	10.61819	-10.03265	0.58554
z	1.28159	-0.22748	1.05411
μ [Debye]			3.37265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02277074	Eh
Dispersion correction	-0.00990059	Eh
Final Single Point Energy	-857.94785515	Eh
CPCM Dielectric	-0.07324898	Eh
Nuclear Repulsion	800.40840008	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF91_orca
O	0.692461	1.769522	1.164210
H	1.221985	1.034992	1.676038
H	1.249953	2.069983	0.342980
H	1.198752	-0.571452	2.836921
O	-0.096276	1.714984	-2.508846
H	-0.677813	1.473989	-1.773365
O	-1.272853	0.581186	0.032566
H	-0.131912	1.316285	0.777277
H	0.169717	0.848088	-2.878518
H	-2.147465	0.917218	0.258301
O	1.914739	-0.034633	2.409382
H	2.296001	-0.617474	1.742546
O	-0.099591	-1.427098	3.491480
H	-0.560976	-0.802175	4.060490
H	-0.675987	-1.517905	2.718873
O	1.923775	2.457475	-0.927524
H	2.638224	1.825173	-1.065021
H	1.229344	2.209452	-1.593943
O	0.586916	-0.854381	-3.325069
H	0.673622	-1.177552	-2.420877
H	-0.265386	-1.200509	-3.609807
B	-1.223701	-0.871877	-0.067801
F	-1.684692	-1.483642	1.125632
F	-2.011147	-1.343442	-1.119391
F	0.113382	-1.241397	-0.275942

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	H2	1.040143
O1	H3	1.037060
O1	H8	1.017218
H4	O11	0.991767
O5	H6	0.968089
O5	H9	0.979244
O7	H10	0.963753
O7	B22	1.457354
O11	H12	0.964227
O13	H14	0.962900
O13	H15	0.968194
O16	H17	0.963924
O16	H18	0.993914
O19	H20	0.964116
O19	H21	0.962964
B22	F25	1.402733
B22	F23	1.418115
B22	F24	1.395810

Solvation input


CPCM Dielectric	-0.07324045Eh
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	-858.02276816	Eh
Nuclear Repulsion	800.40840008	Eh
Electronic Energy	-1658.43116824	Eh
One Electron Energy	-2783.39655041	Eh
Two Electron Energy	1124.96538217	Eh
Potential Energy	-1710.72978725	Eh
Kinetic Energy	852.70701909	Eh
Virial Ratio	2.00623397

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.96441	-10.41058	0.55383
y	10.61819	-10.03271	0.58548
z	1.28159	-0.22723	1.05437
μ [Debye]			3.37323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02276816	Eh
Dispersion correction	-0.00990059	Eh
Final Single Point Energy	-857.94785257	Eh
CPCM Dielectric	-0.07324045	Eh
Nuclear Repulsion	800.40840008	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