/9H2O/7H2O-OH-H3O-BF3/gas CONF43

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF43_orca
B	0.647523	-1.315996	1.101731
F	0.390357	-2.642972	0.781260
F	-0.484741	-0.536440	0.825842
F	0.974623	-1.211369	2.464228
O	1.743226	-0.770449	0.267210
H	2.576935	-1.197498	0.483845
H	-1.992262	0.778608	0.963643
H	-1.179459	-2.546561	-0.945533
O	-2.412066	1.473694	0.442915
H	-1.198323	2.301908	-0.080172
O	1.063801	-0.820336	-2.345367
H	1.381711	-0.815008	-1.411855
H	-2.727569	0.998861	-0.351395
H	1.785026	-1.142580	-2.889016
O	-1.359014	-2.210863	-1.830069
H	-0.495396	-1.889226	-2.138539
O	1.660391	1.992349	0.673276
H	1.555241	1.984126	1.651539
H	1.813041	1.052839	0.452540
O	1.275218	1.483234	3.315333
H	0.416401	1.727727	3.664981
H	1.241998	0.521008	3.216079
O	-0.460210	1.484870	-2.740591
H	-1.331179	1.051737	-2.676336
H	0.178246	0.747376	-2.723269
O	-0.377344	2.705641	-0.529904
H	0.493185	2.423153	0.004571
H	-0.349619	2.281229	-1.469891
O	-2.734028	0.038327	-1.915939
H	-3.545372	-0.120015	-2.402297
H	-2.282309	-0.844154	-1.822553

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	O5	1.481422
B1	F4	1.405112
B1	F2	1.389137
B1	F3	1.402086
O5	H6	0.961443
H7	O9	0.964644
H8	O15	0.962983
O9	H13	0.977720
H10	O26	1.019444
O11	H12	0.986174
O11	H14	0.958937
O15	H16	0.971823
O17	H18	0.983932
O17	H19	0.977090
O20	H22	0.967902
O20	H21	0.958956
O23	H25	0.975614
O23	H24	0.974844
O26	H28	1.031731
O26	H27	1.059851
O29	H30	0.959112
O29	H31	0.995763

Total SCF energy

	Value	Units
Total Energy	-1010.56634748	Eh
Nuclear Repulsion	1106.72221854	Eh
Electronic Energy	-2117.28856603	Eh
One Electron Energy	-3605.98961174	Eh
Two Electron Energy	1488.70104571	Eh
Potential Energy	-2014.96794350	Eh
Kinetic Energy	1004.40159601	Eh
Virial Ratio	2.00613774

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43582	4.40187	-0.03396
y	12.25333	-12.58390	-0.33058
z	-12.98218	11.95571	-1.02647
μ [Debye]			2.74241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56634748	Eh
Dispersion correction	-0.01372379	Eh
Final Single Point Energy	-1010.46549363	Eh
Nuclear Repulsion	1106.72221854	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF43_orca
B	0.647935	-1.316228	1.102267
F	0.390007	-2.643031	0.782682
F	-0.483815	-0.536203	0.826236
F	0.974586	-1.211312	2.464824
O	1.743644	-0.771351	0.267548
H	2.577051	-1.198849	0.483942
H	-1.995064	0.778418	0.964250
H	-1.179154	-2.546000	-0.945460
O	-2.413723	1.473906	0.443212
H	-1.197926	2.300306	-0.078897
O	1.064726	-0.819722	-2.345100
H	1.382583	-0.814852	-1.411603
H	-2.727617	1.000298	-0.352461
H	1.785527	-1.142856	-2.888966
O	-1.358426	-2.210471	-1.830138
H	-0.494686	-1.888657	-2.138554
O	1.660559	1.992370	0.672718
H	1.556512	1.983884	1.651420
H	1.814823	1.053286	0.451783
O	1.275209	1.483018	3.314694
H	0.418282	1.728550	3.668204
H	1.240554	0.520871	3.214252
O	-0.461140	1.484615	-2.740525
H	-1.332106	1.051333	-2.677300
H	0.177493	0.747291	-2.723677
O	-0.378222	2.705395	-0.529510
H	0.494032	2.425238	0.003710
H	-0.350218	2.280560	-1.469201
O	-2.734474	0.037279	-1.914990
H	-3.545455	-0.118162	-2.402982
H	-2.283441	-0.845812	-1.826126

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	O5	1.481292
B1	F4	1.405087
B1	F2	1.388909
B1	F3	1.401959
O5	H6	0.961326
H7	O9	0.964603
H8	O15	0.963002
O9	H13	0.977716
H10	O26	1.019345
O11	H12	0.986141
O11	H14	0.959041
O15	H16	0.971973
O17	H18	0.984254
O17	H19	0.976979
O20	H22	0.967996
O20	H21	0.958947
O23	H25	0.975593
O23	H24	0.974840
O26	H28	1.031643
O26	H27	1.060018
O29	H30	0.959160
O29	H31	0.995579

Total SCF energy

	Value	Units
Total Energy	-1010.56631716	Eh
Nuclear Repulsion	1106.66158961	Eh
Electronic Energy	-2117.22790676	Eh
One Electron Energy	-3605.87796556	Eh
Two Electron Energy	1488.65005879	Eh
Potential Energy	-2014.96755381	Eh
Kinetic Energy	1004.40123666	Eh
Virial Ratio	2.00613807

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43503	4.40333	-0.03170
y	12.25564	-12.58297	-0.32733
z	-12.99234	11.96098	-1.03135
μ [Debye]			2.75154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56631716	Eh
Dispersion correction	-0.01371992	Eh
Final Single Point Energy	-1010.46548961	Eh
Nuclear Repulsion	1106.66158961	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF43_orca
B	0.648179	-1.316198	1.102687
F	0.389711	-2.642928	0.783715
F	-0.483106	-0.535700	0.826512
F	0.974802	-1.211090	2.465282
O	1.744179	-0.772192	0.267899
H	2.577247	-1.200399	0.484083
H	-1.997116	0.779107	0.965292
H	-1.180078	-2.545363	-0.946283
O	-2.414937	1.473859	0.442630
H	-1.199480	2.301051	-0.079865
O	1.065454	-0.819511	-2.344887
H	1.383039	-0.814744	-1.411284
H	-2.728246	0.999177	-0.352641
H	1.786188	-1.143010	-2.888645
O	-1.358429	-2.209799	-1.831159
H	-0.494345	-1.887929	-2.138647
O	1.661059	1.992805	0.672160
H	1.556957	1.984023	1.650951
H	1.815796	1.053912	0.451121
O	1.276160	1.482430	3.313878
H	0.420848	1.729710	3.670099
H	1.239426	0.520379	3.212825
O	-0.460994	1.484717	-2.740717
H	-1.332052	1.051715	-2.677350
H	0.177499	0.747319	-2.723602
O	-0.378515	2.704970	-0.529163
H	0.492669	2.423553	0.005149
H	-0.349974	2.280288	-1.468812
O	-2.734839	0.037431	-1.916296
H	-3.545915	-0.119513	-2.403600
H	-2.283095	-0.845094	-1.825098

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	O5	1.481226
B1	F4	1.405132
B1	F2	1.388799
B1	F3	1.401876
O5	H6	0.961301
H7	O9	0.964588
H8	O15	0.963025
O9	H13	0.977723
H10	O26	1.019315
O11	H12	0.986153
O11	H14	0.959053
O15	H16	0.972003
O17	H18	0.984351
O17	H19	0.976894
O20	H22	0.968041
O20	H21	0.958957
O23	H25	0.975562
O23	H24	0.974807
O26	H28	1.031557
O26	H27	1.060022
O29	H30	0.959135
O29	H31	0.995610

Total SCF energy

	Value	Units
Total Energy	-1010.56629407	Eh
Nuclear Repulsion	1106.59685022	Eh
Electronic Energy	-2117.16314429	Eh
One Electron Energy	-3605.74867586	Eh
Two Electron Energy	1488.58553158	Eh
Potential Energy	-2014.96760077	Eh
Kinetic Energy	1004.40130670	Eh
Virial Ratio	2.00613797

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43917	4.40438	-0.03479
y	12.25363	-12.58098	-0.32735
z	-12.99204	11.96549	-1.02655
μ [Debye]			2.74016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56629407	Eh
Dispersion correction	-0.01371804	Eh
Final Single Point Energy	-1010.46549141	Eh
Nuclear Repulsion	1106.59685022	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF43_orca
B	0.648179	-1.316198	1.102687
F	0.389711	-2.642928	0.783715
F	-0.483106	-0.535700	0.826512
F	0.974802	-1.211090	2.465282
O	1.744179	-0.772192	0.267899
H	2.577247	-1.200399	0.484083
H	-1.997116	0.779107	0.965292
H	-1.180078	-2.545363	-0.946283
O	-2.414937	1.473859	0.442630
H	-1.199480	2.301051	-0.079865
O	1.065454	-0.819511	-2.344887
H	1.383039	-0.814744	-1.411284
H	-2.728246	0.999177	-0.352641
H	1.786188	-1.143010	-2.888645
O	-1.358429	-2.209799	-1.831159
H	-0.494345	-1.887929	-2.138647
O	1.661059	1.992805	0.672160
H	1.556957	1.984023	1.650951
H	1.815796	1.053912	0.451121
O	1.276160	1.482430	3.313878
H	0.420848	1.729710	3.670099
H	1.239426	0.520379	3.212825
O	-0.460994	1.484717	-2.740717
H	-1.332052	1.051715	-2.677350
H	0.177499	0.747319	-2.723602
O	-0.378515	2.704970	-0.529163
H	0.492669	2.423553	0.005149
H	-0.349974	2.280288	-1.468812
O	-2.734839	0.037431	-1.916296
H	-3.545915	-0.119513	-2.403600
H	-2.283095	-0.845094	-1.825098

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	O5	1.481226
B1	F4	1.405132
B1	F2	1.388799
B1	F3	1.401876
O5	H6	0.961301
H7	O9	0.964588
H8	O15	0.963025
O9	H13	0.977723
H10	O26	1.019315
O11	H12	0.986153
O11	H14	0.959053
O15	H16	0.972003
O17	H18	0.984351
O17	H19	0.976894
O20	H22	0.968041
O20	H21	0.958957
O23	H25	0.975562
O23	H24	0.974807
O26	H28	1.031557
O26	H27	1.060022
O29	H30	0.959135
O29	H31	0.995610

Total SCF energy

	Value	Units
Total Energy	-1010.56629191	Eh
Nuclear Repulsion	1106.59685022	Eh
Electronic Energy	-2117.16314213	Eh
One Electron Energy	-3605.74862876	Eh
Two Electron Energy	1488.58548663	Eh
Potential Energy	-2014.96747761	Eh
Kinetic Energy	1004.40118570	Eh
Virial Ratio	2.00613809

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43917	4.40441	-0.03476
y	12.25363	-12.58097	-0.32734
z	-12.99204	11.96543	-1.02661
μ [Debye]			2.74029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56629191	Eh
Dispersion correction	-0.01371804	Eh
Final Single Point Energy	-1010.46548926	Eh
Nuclear Repulsion	1106.59685022	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF43_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497730
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 )
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

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