/9H2O/7H2O-OH-H3O-BF3/gas CONF41

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF41_orca
B	1.255274	-0.424194	1.087414
F	2.441233	0.339994	1.170238
F	0.677346	-0.220905	-0.164496
F	1.604534	-1.793178	1.208268
O	0.280122	-0.036046	2.090544
H	0.644567	-0.066592	2.977682
H	-0.717654	1.445852	1.600708
H	0.892142	-1.072173	-2.673559
O	-1.298177	2.096282	1.159788
H	-0.651158	2.471461	-0.147502
O	-2.010956	-1.759710	1.206005
H	-1.327118	-1.304084	1.718516
H	-2.066374	1.574348	0.865475
H	-1.512708	-2.340115	0.608252
O	-0.004143	-1.382921	-2.823748
H	-0.151592	-2.014810	-2.102464
O	2.306516	2.334264	-0.803614
H	2.721832	3.107432	-0.414659
H	2.458149	1.604134	-0.181469
O	-3.026188	0.256690	-0.115950
H	-2.686887	-0.559145	0.346787
H	-3.983630	0.208243	-0.099432
O	-1.467618	0.848025	-2.322020
H	-2.130875	0.567655	-1.659165
H	-0.951576	0.037530	-2.550670
O	-0.268882	2.600235	-1.097262
H	0.727839	2.485233	-1.042657
H	-0.726979	1.828083	-1.696393
O	-0.132767	-3.129589	-0.485571
H	-0.006149	-4.079946	-0.506031
H	0.593211	-2.765797	0.048827

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	1.393774
B1	F4	1.417993
B1	F2	1.413273
B1	O5	1.451844
O5	H6	0.959566
H7	O9	0.976973
H8	O15	0.960441
O9	H13	0.974249
H10	O26	1.031873
O11	H14	0.970788
O11	H12	0.968451
O15	H16	0.970194
O17	H19	0.971157
O17	H18	0.959980
O20	H21	0.997415
O20	H22	0.958809
O23	H24	0.978721
O23	H25	0.987665
O26	H28	1.079365
O26	H27	1.004818
O29	H31	0.972096
O29	H30	0.958973

Total SCF energy

	Value	Units
Total Energy	-1010.56524556	Eh
Nuclear Repulsion	1118.41034089	Eh
Electronic Energy	-2128.97558645	Eh
One Electron Energy	-3630.06015037	Eh
Two Electron Energy	1501.08456391	Eh
Potential Energy	-2014.95546631	Eh
Kinetic Energy	1004.39022075	Eh
Virial Ratio	2.00614803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.99287	13.89287	-0.10000
y	3.30944	-3.80780	-0.49836
z	-7.39616	7.98921	0.59305
μ [Debye]			1.98533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56524556	Eh
Dispersion correction	-0.01375441	Eh
Final Single Point Energy	-1010.46375361	Eh
Nuclear Repulsion	1118.41034089	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF41_orca
B	1.256361	-0.424520	1.086098
F	2.441122	0.340343	1.170431
F	0.680249	-0.221887	-0.166711
F	1.605294	-1.793431	1.207930
O	0.278768	-0.036659	2.087450
H	0.641266	-0.065819	2.975824
H	-0.717582	1.446052	1.599921
H	0.893687	-1.073931	-2.676003
O	-1.298259	2.097124	1.160173
H	-0.651835	2.472307	-0.146774
O	-2.010705	-1.759569	1.205646
H	-1.326094	-1.302989	1.716560
H	-2.066751	1.575247	0.866262
H	-1.512834	-2.340586	0.607924
O	-0.002895	-1.383883	-2.824750
H	-0.149980	-2.015535	-2.102963
O	2.306306	2.335570	-0.804037
H	2.719674	3.106652	-0.411155
H	2.458217	1.603707	-0.184117
O	-3.026018	0.256241	-0.114949
H	-2.689858	-0.558691	0.352045
H	-3.983740	0.211237	-0.098246
O	-1.466060	0.847340	-2.321181
H	-2.130222	0.567523	-1.659056
H	-0.949761	0.036667	-2.549242
O	-0.270088	2.601350	-1.096756
H	0.726815	2.488242	-1.042523
H	-0.726316	1.827960	-1.695416
O	-0.132732	-3.130977	-0.485541
H	-0.007046	-4.081589	-0.505401
H	0.592351	-2.767249	0.050401

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	1.393734
B1	F4	1.417926
B1	F2	1.412723
B1	O5	1.452181
O5	H6	0.959929
H7	O9	0.976964
H8	O15	0.960237
O9	H13	0.974330
H10	O26	1.031915
O11	H14	0.970942
O11	H12	0.968602
O15	H16	0.970358
O17	H19	0.971082
O17	H18	0.959060
O20	H21	0.997598
O20	H22	0.958924
O23	H24	0.978682
O23	H25	0.987809
O26	H28	1.079199
O26	H27	1.004764
O29	H31	0.972254
O29	H30	0.959090

Total SCF energy

	Value	Units
Total Energy	-1010.56522916	Eh
Nuclear Repulsion	1118.34718262	Eh
Electronic Energy	-2128.91241178	Eh
One Electron Energy	-3629.93491031	Eh
Two Electron Energy	1501.02249853	Eh
Potential Energy	-2014.95611128	Eh
Kinetic Energy	1004.39088212	Eh
Virial Ratio	2.00614735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.00645	13.90335	-0.10310
y	3.31401	-3.80941	-0.49540
z	-7.38247	7.98134	0.59888
μ [Debye]			1.99285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56522916	Eh
Dispersion correction	-0.01375205	Eh
Final Single Point Energy	-1010.46375649	Eh
Nuclear Repulsion	1118.34718262	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF41_orca
B	1.256361	-0.424520	1.086098
F	2.441122	0.340343	1.170431
F	0.680249	-0.221887	-0.166711
F	1.605294	-1.793431	1.207930
O	0.278768	-0.036659	2.087450
H	0.641266	-0.065819	2.975824
H	-0.717582	1.446052	1.599921
H	0.893687	-1.073931	-2.676003
O	-1.298259	2.097124	1.160173
H	-0.651835	2.472307	-0.146774
O	-2.010705	-1.759569	1.205646
H	-1.326094	-1.302989	1.716560
H	-2.066751	1.575247	0.866262
H	-1.512834	-2.340586	0.607924
O	-0.002895	-1.383883	-2.824750
H	-0.149980	-2.015535	-2.102963
O	2.306306	2.335570	-0.804037
H	2.719674	3.106652	-0.411155
H	2.458217	1.603707	-0.184117
O	-3.026018	0.256241	-0.114949
H	-2.689858	-0.558691	0.352045
H	-3.983740	0.211237	-0.098246
O	-1.466060	0.847340	-2.321181
H	-2.130222	0.567523	-1.659056
H	-0.949761	0.036667	-2.549242
O	-0.270088	2.601350	-1.096756
H	0.726815	2.488242	-1.042523
H	-0.726316	1.827960	-1.695416
O	-0.132732	-3.130977	-0.485541
H	-0.007046	-4.081589	-0.505401
H	0.592351	-2.767249	0.050401

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	1.393734
B1	F4	1.417926
B1	F2	1.412723
B1	O5	1.452181
O5	H6	0.959929
H7	O9	0.976964
H8	O15	0.960237
O9	H13	0.974330
H10	O26	1.031915
O11	H14	0.970942
O11	H12	0.968602
O15	H16	0.970358
O17	H19	0.971082
O17	H18	0.959060
O20	H21	0.997598
O20	H22	0.958924
O23	H24	0.978682
O23	H25	0.987809
O26	H28	1.079199
O26	H27	1.004764
O29	H31	0.972254
O29	H30	0.959090

Total SCF energy

	Value	Units
Total Energy	-1010.56522449	Eh
Nuclear Repulsion	1118.34718262	Eh
Electronic Energy	-2128.91240711	Eh
One Electron Energy	-3629.93443151	Eh
Two Electron Energy	1501.02202440	Eh
Potential Energy	-2014.95581164	Eh
Kinetic Energy	1004.39058715	Eh
Virial Ratio	2.00614765

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.00645	13.90334	-0.10311
y	3.31401	-3.80944	-0.49543
z	-7.38247	7.98128	0.59882
μ [Debye]			1.99278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56522449	Eh
Dispersion correction	-0.01375205	Eh
Final Single Point Energy	-1010.46375182	Eh
Nuclear Repulsion	1118.34718262	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF41_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497728
Program:	Orca 5.0.4 - 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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results