/7H2O/7H2O-BF3/water CONF62

Title:	/7H2O/7H2O-BF3/water CONF62_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496455
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 CONF62_orca
O	1.374011	1.093220	1.081587
H	1.824675	0.127137	1.154260
H	1.647628	1.561625	0.212161
H	2.143623	-1.600186	0.431785
O	-0.788477	3.193363	-1.005848
H	-1.053471	2.485747	-0.396255
O	-1.146534	0.743126	0.590437
H	0.382635	0.939029	0.977954
H	-1.213619	2.956452	-1.837587
H	-1.721172	0.766855	1.365166
O	2.288928	-1.182592	1.314555
H	1.582755	-1.569191	1.884844
O	0.119592	-2.014209	2.701641
H	0.068105	-2.959223	2.876582
H	-0.510663	-1.868736	1.986074
O	1.801739	2.324645	-1.111452
H	1.817965	1.649945	-1.799846
H	0.897344	2.715977	-1.172130
O	1.631867	-2.251049	-1.092716
H	1.159389	-3.036790	-0.800267
H	0.929033	-1.622198	-1.307273
B	-1.516246	-0.292102	-0.364319
F	-0.536959	-0.304816	-1.377378
F	-1.560984	-1.566962	0.239598
F	-2.765105	-0.038478	-0.940398

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	1.008633
O1	H2	1.068502
O1	H3	1.024779
H4	O11	0.987310
O5	H6	0.970848
O5	H9	0.963671
O7	H10	0.964871
O7	B22	1.456002
O11	H12	0.986594
O13	H15	0.964583
O13	H14	0.962448
O16	H17	0.964038
O16	H18	0.987296
O19	H20	0.962367
O19	H21	0.967194
B22	F25	1.398514
B22	F23	1.409061
B22	F24	1.411377

Solvation input


CPCM Dielectric	-0.07364398Eh
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	-858.02331377	Eh
Nuclear Repulsion	810.57328735	Eh
Electronic Energy	-1668.59660112	Eh
One Electron Energy	-2803.50886985	Eh
Two Electron Energy	1134.91226873	Eh
Potential Energy	-1710.72127508	Eh
Kinetic Energy	852.69796131	Eh
Virial Ratio	2.00624530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.00660	-13.92924	0.07737
y	2.95168	-4.10023	-1.14855
z	5.60033	-5.08405	0.51628
μ [Debye]			3.20679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02331377	Eh
Dispersion correction	-0.01028563	Eh
Final Single Point Energy	-857.94742044	Eh
CPCM Dielectric	-0.07364398	Eh
Nuclear Repulsion	810.57328735	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF62_orca
O	1.372481	1.097987	1.080574
H	1.820382	0.130839	1.157324
H	1.646888	1.559077	0.207751
H	2.135797	-1.598438	0.432120
O	-0.783884	3.195846	-1.007862
H	-1.048514	2.484147	-0.403480
O	-1.151056	0.744741	0.594290
H	0.379526	0.945166	0.979237
H	-1.204712	2.961700	-1.841643
H	-1.726034	0.767927	1.367477
O	2.282165	-1.179726	1.314239
H	1.576913	-1.568145	1.885679
O	0.113083	-2.015081	2.707783
H	0.080983	-2.964619	2.863903
H	-0.515370	-1.869096	1.989691
O	1.803047	2.327038	-1.111342
H	1.825167	1.651957	-1.799586
H	0.897168	2.712527	-1.174742
O	1.627818	-2.250338	-1.092164
H	1.152626	-3.041273	-0.815580
H	0.926434	-1.620752	-1.306915
B	-1.513658	-0.295366	-0.358559
F	-0.533008	-0.298570	-1.370558
F	-1.543234	-1.570457	0.247255
F	-2.764983	-0.056555	-0.933805

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	1.009744
O1	H2	1.068588
O1	H3	1.024560
H4	O11	0.987359
O5	H6	0.970475
O5	H9	0.962866
O7	H10	0.963823
O7	B22	1.456442
O11	H12	0.987316
O13	H15	0.965361
O13	H14	0.962822
O16	H17	0.964315
O16	H18	0.986528
O19	H20	0.963268
O19	H21	0.966662
B22	F25	1.397767
B22	F23	1.409194
B22	F24	1.411999

Solvation input


CPCM Dielectric	-0.07358502Eh
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	-858.02350011	Eh
Nuclear Repulsion	810.85024977	Eh
Electronic Energy	-1668.87374989	Eh
One Electron Energy	-2804.05900553	Eh
Two Electron Energy	1135.18525564	Eh
Potential Energy	-1710.72139428	Eh
Kinetic Energy	852.69789417	Eh
Virial Ratio	2.00624560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.96982	-13.89026	0.07956
y	2.97778	-4.13216	-1.15438
z	5.51718	-5.05678	0.46039
μ [Debye]			3.16542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02350011	Eh
Dispersion correction	-0.01029102	Eh
Final Single Point Energy	-857.94748039	Eh
CPCM Dielectric	-0.07358502	Eh
Nuclear Repulsion	810.85024977	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF62_orca
O	1.364553	1.108916	1.082147
H	1.799933	0.134846	1.146284
H	1.644948	1.572857	0.212582
H	2.107231	-1.601910	0.434992
O	-0.764647	3.200192	-1.017300
H	-1.038382	2.486559	-0.420262
O	-1.165859	0.751476	0.604097
H	0.367826	0.966521	0.982835
H	-1.179072	2.974083	-1.855168
H	-1.742729	0.772399	1.374023
O	2.260674	-1.172441	1.311161
H	1.559145	-1.557000	1.891414
O	0.098529	-2.021057	2.726140
H	0.116713	-2.982568	2.827723
H	-0.526633	-1.869574	2.004179
O	1.811544	2.325010	-1.112706
H	1.837325	1.648866	-1.800290
H	0.907345	2.711453	-1.180447
O	1.614100	-2.247390	-1.094938
H	1.133488	-3.051043	-0.858377
H	0.915365	-1.615740	-1.308869
B	-1.501373	-0.306314	-0.341603
F	-0.521338	-0.276431	-1.354997
F	-1.480256	-1.582500	0.269688
F	-2.762515	-0.118844	-0.911479

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	1.011733
O1	H2	1.068869
O1	H3	1.024698
H4	O11	0.987755
O5	H6	0.969875
O5	H9	0.961715
O7	H10	0.962290
O7	B22	1.458025
O11	H12	0.988293
O13	H15	0.966955
O13	H14	0.967033
O16	H17	0.964680
O16	H18	0.985648
O19	H20	0.965819
O19	H21	0.965908
B22	F25	1.396561
B22	F24	1.415194
B22	F23	1.410081

Solvation input


CPCM Dielectric	-0.07313802Eh
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	-858.02393530	Eh
Nuclear Repulsion	811.76269261	Eh
Electronic Energy	-1669.78662791	Eh
One Electron Energy	-2805.89279678	Eh
Two Electron Energy	1136.10616887	Eh
Potential Energy	-1710.69678457	Eh
Kinetic Energy	852.67284927	Eh
Virial Ratio	2.00627566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.80458	-13.75140	0.05318
y	3.10528	-4.22157	-1.11629
z	5.29123	-4.96853	0.32271
μ [Debye]			2.95665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0239353	Eh
Dispersion correction	-0.01031083	Eh
Final Single Point Energy	-857.94753664	Eh
CPCM Dielectric	-0.07313802	Eh
Nuclear Repulsion	811.76269261	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF62_orca
O	1.358356	1.113969	1.082820
H	1.797935	0.142304	1.160798
H	1.639651	1.566364	0.207198
H	2.090987	-1.597068	0.429311
O	-0.756919	3.202018	-1.022348
H	-1.038021	2.491514	-0.424946
O	-1.172295	0.754801	0.606169
H	0.363062	0.965639	0.984237
H	-1.169363	2.977693	-1.862133
H	-1.750744	0.774363	1.375681
O	2.250039	-1.170486	1.306132
H	1.552072	-1.555326	1.889730
O	0.100999	-2.027637	2.732406
H	0.122133	-2.987529	2.823595
H	-0.526070	-1.870259	2.013313
O	1.817393	2.325266	-1.112042
H	1.844471	1.649984	-1.800169
H	0.913849	2.714220	-1.182317
O	1.606926	-2.247684	-1.100750
H	1.125528	-3.050299	-0.867903
H	0.909325	-1.613946	-1.313932
B	-1.494132	-0.310194	-0.336311
F	-0.518093	-0.265536	-1.353420
F	-1.450749	-1.586184	0.277145
F	-2.760456	-0.145661	-0.901506

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	1.011104
O1	H2	1.069319
O1	H3	1.024940
H4	O11	0.987970
O5	H6	0.969909
O5	H9	0.962118
O7	H10	0.962878
O7	B22	1.458102
O11	H12	0.987849
O13	H15	0.966994
O13	H14	0.964445
O16	H17	0.964499
O16	H18	0.986213
O19	H20	0.964444
O19	H21	0.966291
B22	F25	1.396457
B22	F24	1.416461
B22	F23	1.410375

Solvation input


CPCM Dielectric	-0.07287235Eh
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	-858.02409300	Eh
Nuclear Repulsion	812.15087746	Eh
Electronic Energy	-1670.17497046	Eh
One Electron Energy	-2806.67362262	Eh
Two Electron Energy	1136.49865216	Eh
Potential Energy	-1710.70210370	Eh
Kinetic Energy	852.67801070	Eh
Virial Ratio	2.00626976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.71657	-13.68720	0.02937
y	3.15866	-4.25251	-1.09385
z	5.23745	-4.93203	0.30542
μ [Debye]			2.88766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.024093	Eh
Dispersion correction	-0.01031834	Eh
Final Single Point Energy	-857.94757157	Eh
CPCM Dielectric	-0.07287235	Eh
Nuclear Repulsion	812.15087746	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF62_orca
O	1.355190	1.112720	1.084473
H	1.791352	0.138628	1.153885
H	1.636526	1.569050	0.210802
H	2.088379	-1.596915	0.427439
O	-0.755432	3.203808	-1.026399
H	-1.039108	2.496372	-0.426442
O	-1.174509	0.755985	0.604728
H	0.360125	0.969139	0.987450
H	-1.166589	2.977102	-1.866826
H	-1.754377	0.775175	1.374290
O	2.246169	-1.171700	1.305028
H	1.550265	-1.558221	1.888971
O	0.108534	-2.033694	2.737387
H	0.121956	-2.989945	2.829274
H	-0.518956	-1.871662	2.020316
O	1.819640	2.324800	-1.109674
H	1.848589	1.647824	-1.795806
H	0.915693	2.714023	-1.183802
O	1.604426	-2.246824	-1.104155
H	1.123441	-3.045852	-0.865990
H	0.907553	-1.612552	-1.320340
B	-1.491719	-0.309698	-0.336590
F	-0.519761	-0.261483	-1.356743
F	-1.441668	-1.584064	0.277889
F	-2.759840	-0.151703	-0.898412

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	1.010041
O1	H2	1.069538
O1	H3	1.025031
H4	O11	0.987860
O5	H6	0.969993
O5	H9	0.962685
O7	H10	0.963764
O7	B22	1.456840
O11	H12	0.987254
O13	H15	0.966534
O13	H14	0.960749
O16	H17	0.964319
O16	H18	0.986970
O19	H20	0.962556
O19	H21	0.966783
B22	F25	1.395972
B22	F24	1.415662
B22	F23	1.409872

Solvation input


CPCM Dielectric	-0.07292189Eh
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	-858.02409342	Eh
Nuclear Repulsion	812.24038049	Eh
Electronic Energy	-1670.26447391	Eh
One Electron Energy	-2806.85189835	Eh
Two Electron Energy	1136.58742444	Eh
Potential Energy	-1710.72281094	Eh
Kinetic Energy	852.69871752	Eh
Virial Ratio	2.00624532

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.68990	-13.67029	0.01962
y	3.16582	-4.24815	-1.08232
z	5.23831	-4.92838	0.30993
μ [Debye]			2.86205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02409342	Eh
Dispersion correction	-0.01031771	Eh
Final Single Point Energy	-857.94761171	Eh
CPCM Dielectric	-0.07292189	Eh
Nuclear Repulsion	812.24038049	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF62_orca
O	1.351170	1.112881	1.086352
H	1.787073	0.138281	1.154716
H	1.634147	1.570098	0.213469
H	2.080971	-1.598013	0.427968
O	-0.751666	3.205190	-1.032597
H	-1.038311	2.500372	-0.430990
O	-1.178810	0.759104	0.603688
H	0.356765	0.969736	0.988465
H	-1.162253	2.977521	-1.873255
H	-1.759673	0.778255	1.372808
O	2.240503	-1.171849	1.304760
H	1.546923	-1.557225	1.892141
O	0.111425	-2.038542	2.747254
H	0.135575	-2.998155	2.823546
H	-0.514499	-1.872717	2.029995
O	1.822682	2.322272	-1.108056
H	1.850940	1.645214	-1.793998
H	0.919864	2.714639	-1.183855
O	1.601232	-2.243737	-1.106711
H	1.120670	-3.044693	-0.873288
H	0.904459	-1.609939	-1.324908
B	-1.490609	-0.309303	-0.335207
F	-0.521036	-0.256205	-1.357052
F	-1.431183	-1.582286	0.280821
F	-2.760521	-0.160646	-0.895395

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	1.009413
O1	H2	1.069827
O1	H3	1.025206
H4	O11	0.987841
O5	H6	0.969982
O5	H9	0.962871
O7	H10	0.964009
O7	B22	1.456103
O11	H12	0.987210
O13	H15	0.966302
O13	H14	0.962944
O16	H17	0.964221
O16	H18	0.987308
O19	H20	0.962786
O19	H21	0.966852
B22	F25	1.395918
B22	F24	1.415453
B22	F23	1.409631

Solvation input


CPCM Dielectric	-0.07297995Eh
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	-858.02410676	Eh
Nuclear Repulsion	812.24958111	Eh
Electronic Energy	-1670.27368787	Eh
One Electron Energy	-2806.87585632	Eh
Two Electron Energy	1136.60216844	Eh
Potential Energy	-1710.71526651	Eh
Kinetic Energy	852.69115975	Eh
Virial Ratio	2.00625425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67638	-13.65076	0.02562
y	3.16975	-4.24989	-1.08014
z	5.21410	-4.91928	0.29482
μ [Debye]			2.84667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02410676	Eh
Dispersion correction	-0.01031575	Eh
Final Single Point Energy	-857.94762959	Eh
CPCM Dielectric	-0.07297995	Eh
Nuclear Repulsion	812.24958111	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF62_orca
O	1.351170	1.112881	1.086352
H	1.787073	0.138281	1.154716
H	1.634147	1.570098	0.213469
H	2.080971	-1.598013	0.427968
O	-0.751666	3.205190	-1.032597
H	-1.038311	2.500372	-0.430990
O	-1.178810	0.759104	0.603688
H	0.356765	0.969736	0.988465
H	-1.162253	2.977521	-1.873255
H	-1.759673	0.778255	1.372808
O	2.240503	-1.171849	1.304760
H	1.546923	-1.557225	1.892141
O	0.111425	-2.038542	2.747254
H	0.135575	-2.998155	2.823546
H	-0.514499	-1.872717	2.029995
O	1.822682	2.322272	-1.108056
H	1.850940	1.645214	-1.793998
H	0.919864	2.714639	-1.183855
O	1.601232	-2.243737	-1.106711
H	1.120670	-3.044693	-0.873288
H	0.904459	-1.609939	-1.324908
B	-1.490609	-0.309303	-0.335207
F	-0.521036	-0.256205	-1.357052
F	-1.431183	-1.582286	0.280821
F	-2.760521	-0.160646	-0.895395

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	1.009413
O1	H2	1.069827
O1	H3	1.025206
H4	O11	0.987841
O5	H6	0.969982
O5	H9	0.962871
O7	H10	0.964009
O7	B22	1.456103
O11	H12	0.987210
O13	H15	0.966302
O13	H14	0.962944
O16	H17	0.964221
O16	H18	0.987308
O19	H20	0.962786
O19	H21	0.966852
B22	F25	1.395918
B22	F24	1.415453
B22	F23	1.409631

Solvation input


CPCM Dielectric	-0.07298041Eh
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	-858.02414191	Eh
Nuclear Repulsion	812.24958111	Eh
Electronic Energy	-1670.27372302	Eh
One Electron Energy	-2806.87744885	Eh
Two Electron Energy	1136.60372583	Eh
Potential Energy	-1710.71747012	Eh
Kinetic Energy	852.69332821	Eh
Virial Ratio	2.00625174

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67638	-13.65073	0.02565
y	3.16975	-4.24982	-1.08007
z	5.21410	-4.91928	0.29481
μ [Debye]			2.84651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02414191	Eh
Dispersion correction	-0.01031575	Eh
Final Single Point Energy	-857.94766474	Eh
CPCM Dielectric	-0.07298041	Eh
Nuclear Repulsion	812.24958111	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