/15H2O/14H2OBF3OH/water CONF2

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF2_orca
B	2.013253	0.281664	-0.918151
F	2.546127	1.565215	-1.083716
F	1.840493	-0.304528	-2.207662
F	2.954167	-0.523797	-0.237568
O	0.769435	0.381473	-0.205247
H	-2.854762	1.534959	1.920137
H	2.125792	0.359895	2.845438
O	-1.242650	1.994688	-1.055206
H	-0.790781	2.615333	-1.664765
O	0.342285	3.426510	-2.816138
H	0.330525	2.642164	-3.403252
H	-0.521561	1.390602	-0.767482
H	1.146007	3.311846	-2.297720
O	-3.395991	0.737718	2.152023
H	-4.063447	1.032486	2.779380
O	2.906217	-0.222222	2.943145
H	3.132391	-0.449160	2.034325
O	-1.276734	-0.923317	2.819580
H	-2.080779	-0.377459	2.712956
H	-1.125904	-1.309186	1.940579
O	0.536010	1.165896	2.432892
H	0.682222	1.002435	1.478106
H	-0.073643	0.439391	2.683903
O	1.386435	-2.419838	3.600116
H	0.496346	-2.049274	3.582878
H	1.970139	-1.647490	3.437405
O	-1.761865	2.765343	1.531609
H	-0.969143	2.390711	1.949629
H	-1.615138	2.599564	0.576089
O	-2.864000	0.004122	-2.153280
H	-2.308012	0.739839	-1.830226
H	-3.289911	-0.350750	-1.344793
O	1.634217	-3.388313	1.047291
H	1.556021	-3.102357	1.985679
H	2.308175	-2.807081	0.679025
O	-0.515940	-1.935194	0.232281
H	-0.764777	-2.092696	-0.705816
H	0.220265	-2.551411	0.445483
O	-1.082973	-2.006895	-2.447496
H	-0.259316	-1.584882	-2.713590
H	-1.735386	-1.265345	-2.405508
O	0.217662	1.022983	-4.194310
H	-0.655435	0.748817	-3.895329
H	0.824495	0.547068	-3.610897
O	-3.910916	-1.084143	0.162659
H	-3.787832	-0.398088	0.849195
H	0.327318	-0.488236	-0.042321
H	-3.207751	-1.719116	0.332745

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.399596
B1	O5	1.437107
B1	F3	1.426992
B1	F4	1.413251
O5	H47	0.989144
H6	O14	0.991107
H7	O16	0.978504
O8	H9	0.980280
O8	H12	0.983704
O10	H13	0.963262
O10	H11	0.979816
O14	H15	0.962269
O16	H17	0.963644
O18	H19	0.977659
O18	H20	0.971744
O21	H23	0.981067
O21	H22	0.979650
O24	H25	0.964299
O24	H26	0.981686
O27	H29	0.980831
O27	H28	0.971338
O30	H31	0.977121
O30	H32	0.980299
O33	H34	0.984102
O33	H35	0.963156
O36	H37	0.983236
O36	H38	0.983451
O39	H40	0.962970
O39	H41	0.988586
O42	H44	0.967012
O42	H43	0.962733
O45	H46	0.978342
O45	H48	0.962580

Solvation input


CPCM Dielectric	-0.14512049Eh
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	-1467.90282476	Eh
Nuclear Repulsion	2093.64410675	Eh
Electronic Energy	-3561.54693151	Eh
One Electron Energy	-6225.86588442	Eh
Two Electron Energy	2664.31895291	Eh
Potential Energy	-2926.63757580	Eh
Kinetic Energy	1458.73475104	Eh
Virial Ratio	2.00628495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.49477	21.95355	-1.54122
y	-2.29118	2.45679	0.16561
z	11.43151	-10.53955	0.89196
μ [Debye]			4.54575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90282476	Eh
Dispersion correction	-0.02417497	Eh
Final Single Point Energy	-1467.75501763	Eh
CPCM Dielectric	-0.14512049	Eh
Nuclear Repulsion	2093.64410675	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF2_orca
B	2.012985	0.282533	-0.915769
F	2.548567	1.566253	-1.077681
F	1.841668	-0.300714	-2.206926
F	2.952699	-0.526689	-0.236231
O	0.769100	0.381959	-0.204475
H	-2.853009	1.535439	1.922726
H	2.125342	0.359233	2.850136
O	-1.245084	1.994993	-1.054957
H	-0.792924	2.613977	-1.666060
O	0.342044	3.425249	-2.819750
H	0.330835	2.639431	-3.404260
H	-0.523929	1.391312	-0.766758
H	1.146093	3.312166	-2.302026
O	-3.394470	0.737548	2.151307
H	-4.061173	1.031454	2.779650
O	2.905885	-0.222812	2.946074
H	3.130852	-0.448059	2.036579
O	-1.276711	-0.923696	2.819233
H	-2.081109	-0.378264	2.712519
H	-1.125575	-1.304834	1.938773
O	0.537262	1.166611	2.434943
H	0.679497	1.002744	1.479501
H	-0.073917	0.441503	2.686410
O	1.387496	-2.423087	3.597810
H	0.497453	-2.052352	3.580946
H	1.970191	-1.649488	3.437438
O	-1.762920	2.767322	1.531611
H	-0.969663	2.392530	1.948781
H	-1.616320	2.601796	0.576060
O	-2.865539	0.006262	-2.152032
H	-2.310787	0.742883	-1.828417
H	-3.290133	-0.350022	-1.343392
O	1.636684	-3.388088	1.043792
H	1.558278	-3.104271	1.982702
H	2.310995	-2.806120	0.678104
O	-0.513865	-1.936313	0.231370
H	-0.761993	-2.091947	-0.707200
H	0.222090	-2.552459	0.445727
O	-1.082834	-2.007453	-2.445792
H	-0.259993	-1.586890	-2.715526
H	-1.733327	-1.264767	-2.403427
O	0.218573	1.020519	-4.196802
H	-0.654941	0.745365	-3.899584
H	0.822333	0.544161	-3.610584
O	-3.912513	-1.081842	0.160431
H	-3.787818	-0.396284	0.847216
H	0.327523	-0.488008	-0.042435
H	-3.212536	-1.718830	0.334324

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.400357
B1	O5	1.436341
B1	F3	1.427099
B1	F4	1.414098
O5	H47	0.988984
H6	O14	0.990989
H7	O16	0.978380
O8	H9	0.980325
O8	H12	0.983643
O10	H13	0.962975
O10	H11	0.979432
O14	H15	0.962127
O16	H17	0.963601
O18	H19	0.977722
O18	H20	0.971246
O21	H23	0.981100
O21	H22	0.979772
O24	H25	0.964316
O24	H26	0.981686
O27	H29	0.980800
O27	H28	0.971471
O30	H31	0.977285
O30	H32	0.980366
O33	H34	0.983998
O33	H35	0.962865
O36	H37	0.983211
O36	H38	0.983471
O39	H40	0.962651
O39	H41	0.988189
O42	H44	0.967003
O42	H43	0.962847
O45	H46	0.978372
O45	H48	0.962268

Solvation input


CPCM Dielectric	-0.14534582Eh
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	-1467.90272501	Eh
Nuclear Repulsion	2093.35952141	Eh
Electronic Energy	-3561.26224642	Eh
One Electron Energy	-6225.29265826	Eh
Two Electron Energy	2664.03041184	Eh
Potential Energy	-2926.63972466	Eh
Kinetic Energy	1458.73699965	Eh
Virial Ratio	2.00628333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.50467	21.95259	-1.55208
y	-2.29615	2.46357	0.16742
z	11.41458	-10.51538	0.89920
μ [Debye]			4.57914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90272501	Eh
Dispersion correction	-0.02416607	Eh
Final Single Point Energy	-1467.75502539	Eh
CPCM Dielectric	-0.14534582	Eh
Nuclear Repulsion	2093.35952141	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF2_orca
B	2.012985	0.282533	-0.915769
F	2.548567	1.566253	-1.077681
F	1.841668	-0.300714	-2.206926
F	2.952699	-0.526689	-0.236231
O	0.769100	0.381959	-0.204475
H	-2.853009	1.535439	1.922726
H	2.125342	0.359233	2.850136
O	-1.245084	1.994993	-1.054957
H	-0.792924	2.613977	-1.666060
O	0.342044	3.425249	-2.819750
H	0.330835	2.639431	-3.404260
H	-0.523929	1.391312	-0.766758
H	1.146093	3.312166	-2.302026
O	-3.394470	0.737548	2.151307
H	-4.061173	1.031454	2.779650
O	2.905885	-0.222812	2.946074
H	3.130852	-0.448059	2.036579
O	-1.276711	-0.923696	2.819233
H	-2.081109	-0.378264	2.712519
H	-1.125575	-1.304834	1.938773
O	0.537262	1.166611	2.434943
H	0.679497	1.002744	1.479501
H	-0.073917	0.441503	2.686410
O	1.387496	-2.423087	3.597810
H	0.497453	-2.052352	3.580946
H	1.970191	-1.649488	3.437438
O	-1.762920	2.767322	1.531611
H	-0.969663	2.392530	1.948781
H	-1.616320	2.601796	0.576060
O	-2.865539	0.006262	-2.152032
H	-2.310787	0.742883	-1.828417
H	-3.290133	-0.350022	-1.343392
O	1.636684	-3.388088	1.043792
H	1.558278	-3.104271	1.982702
H	2.310995	-2.806120	0.678104
O	-0.513865	-1.936313	0.231370
H	-0.761993	-2.091947	-0.707200
H	0.222090	-2.552459	0.445727
O	-1.082834	-2.007453	-2.445792
H	-0.259993	-1.586890	-2.715526
H	-1.733327	-1.264767	-2.403427
O	0.218573	1.020519	-4.196802
H	-0.654941	0.745365	-3.899584
H	0.822333	0.544161	-3.610584
O	-3.912513	-1.081842	0.160431
H	-3.787818	-0.396284	0.847216
H	0.327523	-0.488008	-0.042435
H	-3.212536	-1.718830	0.334324

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.400357
B1	O5	1.436341
B1	F3	1.427099
B1	F4	1.414098
O5	H47	0.988984
H6	O14	0.990989
H7	O16	0.978380
O8	H9	0.980325
O8	H12	0.983643
O10	H13	0.962975
O10	H11	0.979432
O14	H15	0.962127
O16	H17	0.963601
O18	H19	0.977722
O18	H20	0.971246
O21	H23	0.981100
O21	H22	0.979772
O24	H25	0.964316
O24	H26	0.981686
O27	H29	0.980800
O27	H28	0.971471
O30	H31	0.977285
O30	H32	0.980366
O33	H34	0.983998
O33	H35	0.962865
O36	H37	0.983211
O36	H38	0.983471
O39	H40	0.962651
O39	H41	0.988189
O42	H44	0.967003
O42	H43	0.962847
O45	H46	0.978372
O45	H48	0.962268

Solvation input


CPCM Dielectric	-0.14531458Eh
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	-1467.90275086	Eh
Nuclear Repulsion	2093.35952141	Eh
Electronic Energy	-3561.26227228	Eh
One Electron Energy	-6225.29351001	Eh
Two Electron Energy	2664.03123773	Eh
Potential Energy	-2926.64094565	Eh
Kinetic Energy	1458.73819478	Eh
Virial Ratio	2.00628252

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.50467	21.95185	-1.55282
y	-2.29615	2.46331	0.16717
z	11.41458	-10.51532	0.89926
μ [Debye]			4.58077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.90275086	Eh
Dispersion correction	-0.02416607	Eh
Final Single Point Energy	-1467.75505125	Eh
CPCM Dielectric	-0.14531458	Eh
Nuclear Repulsion	2093.35952141	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496659
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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