/9H2O/7H2O-OH-H3O-BF3/gas CONF153

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF153_orca
B	1.057677	-1.261324	0.691579
F	0.189023	-0.167847	0.618278
F	0.515729	-2.205144	1.593430
F	1.113797	-1.889012	-0.588976
O	2.348872	-0.768122	1.100494
H	2.977258	-1.472826	1.266498
H	-0.718966	2.631179	-0.026010
H	-2.054953	-1.611544	-0.653122
O	-1.527777	2.380724	-0.539792
H	-1.226851	1.534487	-1.483682
O	-2.996686	1.062256	1.302208
H	-2.853095	1.397993	2.188678
H	-2.129693	1.944118	0.109440
H	-2.753967	0.121737	1.333249
O	-1.697326	-1.612359	-1.555155
H	-0.834843	-2.030916	-1.454342
O	0.645538	2.793323	0.992143
H	1.453071	2.569360	0.500169
H	0.528857	2.027533	1.560947
O	-2.277464	-1.688889	1.302399
H	-1.356754	-1.871457	1.549859
H	-2.805197	-2.412076	1.646808
O	1.567644	0.417852	-2.455104
H	2.050651	0.923221	-1.772788
H	1.641358	-0.495057	-2.154728
O	-0.984180	0.799734	-2.285994
H	0.019065	0.711856	-2.390192
H	-1.327960	-0.109206	-2.026234
O	2.841523	1.497667	-0.237578
H	2.782149	0.675839	0.309089
H	3.761734	1.767633	-0.249760

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	1.441404
B1	F3	1.413449
B1	F4	1.427222
B1	F2	1.398437
O5	H6	0.958663
H7	O9	0.990391
H8	O15	0.970341
O9	H10	1.302921
O9	H13	0.987132
H10	O26	1.114655
O11	H14	0.971829
O11	H12	0.958732
O15	H16	0.963966
O17	H18	0.971755
O17	H19	0.961034
O20	H21	0.970708
O20	H22	0.959228
O23	H24	0.976857
O23	H25	0.963879
O26	H27	1.012462
O26	H28	1.005899
O29	H30	0.988823
O29	H31	0.959072

Total SCF energy

	Value	Units
Total Energy	-1010.55857293	Eh
Nuclear Repulsion	1115.84664894	Eh
Electronic Energy	-2126.40522187	Eh
One Electron Energy	-3624.84472143	Eh
Two Electron Energy	1498.43949956	Eh
Potential Energy	-2014.95823253	Eh
Kinetic Energy	1004.39965960	Eh
Virial Ratio	2.00613193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.76416	6.54997	0.78580
y	11.48168	-12.21889	-0.73721
z	-3.61315	5.10124	1.48809
μ [Debye]			4.66985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55857293	Eh
Dispersion correction	-0.01365293	Eh
Final Single Point Energy	-1010.46009259	Eh
Nuclear Repulsion	1115.84664894	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF153_orca
B	1.056982	-1.259413	0.692287
F	0.188992	-0.165832	0.621256
F	0.514460	-2.204130	1.593366
F	1.111551	-1.885875	-0.588924
O	2.348925	-0.768343	1.100655
H	2.977118	-1.473893	1.264113
H	-0.716448	2.628465	-0.026632
H	-2.058247	-1.612805	-0.654653
O	-1.526320	2.379832	-0.539575
H	-1.229934	1.534171	-1.485461
O	-2.994526	1.060475	1.301264
H	-2.864509	1.396477	2.189401
H	-2.128131	1.943953	0.110046
H	-2.753187	0.119662	1.335657
O	-1.697447	-1.614019	-1.555577
H	-0.833966	-2.030841	-1.451420
O	0.647608	2.794137	0.992424
H	1.453031	2.567045	0.498042
H	0.529713	2.028526	1.562141
O	-2.277760	-1.688031	1.303278
H	-1.356984	-1.870878	1.549670
H	-2.805389	-2.410783	1.648283
O	1.567351	0.419381	-2.456151
H	2.052470	0.924629	-1.775206
H	1.642092	-0.493620	-2.156044
O	-0.985454	0.798728	-2.286641
H	0.017932	0.712601	-2.389005
H	-1.328577	-0.110429	-2.027077
O	2.845535	1.497712	-0.236964
H	2.786758	0.673709	0.306088
H	3.764843	1.769725	-0.246980

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	1.441191
B1	F3	1.413776
B1	F4	1.427212
B1	F2	1.397988
O5	H6	0.958721
H7	O9	0.990364
H8	O15	0.970486
O9	H10	1.302953
O9	H13	0.987003
H10	O26	1.114691
O11	H14	0.971883
O11	H12	0.958431
O15	H16	0.964463
O17	H18	0.971952
O17	H19	0.961580
O20	H21	0.970552
O20	H22	0.959057
O23	H24	0.976884
O23	H25	0.963961
O26	H27	1.012265
O26	H28	1.005820
O29	H30	0.988606
O29	H31	0.958759

Total SCF energy

	Value	Units
Total Energy	-1010.55857097	Eh
Nuclear Repulsion	1115.80251338	Eh
Electronic Energy	-2126.36108435	Eh
One Electron Energy	-3624.76545882	Eh
Two Electron Energy	1498.40437447	Eh
Potential Energy	-2014.95738519	Eh
Kinetic Energy	1004.39881421	Eh
Virial Ratio	2.00613278

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.76602	6.54046	0.77444
y	11.46317	-12.20315	-0.73998
z	-3.62191	5.10699	1.48508
μ [Debye]			4.65420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55857097	Eh
Dispersion correction	-0.01364914	Eh
Final Single Point Energy	-1010.46009461	Eh
Nuclear Repulsion	1115.80251338	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF153_orca
B	1.056982	-1.259413	0.692287
F	0.188992	-0.165832	0.621256
F	0.514460	-2.204130	1.593366
F	1.111551	-1.885875	-0.588924
O	2.348925	-0.768343	1.100655
H	2.977118	-1.473893	1.264113
H	-0.716448	2.628465	-0.026632
H	-2.058247	-1.612805	-0.654653
O	-1.526320	2.379832	-0.539575
H	-1.229934	1.534171	-1.485461
O	-2.994526	1.060475	1.301264
H	-2.864509	1.396477	2.189401
H	-2.128131	1.943953	0.110046
H	-2.753187	0.119662	1.335657
O	-1.697447	-1.614019	-1.555577
H	-0.833966	-2.030841	-1.451420
O	0.647608	2.794137	0.992424
H	1.453031	2.567045	0.498042
H	0.529713	2.028526	1.562141
O	-2.277760	-1.688031	1.303278
H	-1.356984	-1.870878	1.549670
H	-2.805389	-2.410783	1.648283
O	1.567351	0.419381	-2.456151
H	2.052470	0.924629	-1.775206
H	1.642092	-0.493620	-2.156044
O	-0.985454	0.798728	-2.286641
H	0.017932	0.712601	-2.389005
H	-1.328577	-0.110429	-2.027077
O	2.845535	1.497712	-0.236964
H	2.786758	0.673709	0.306088
H	3.764843	1.769725	-0.246980

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	1.441191
B1	F3	1.413776
B1	F4	1.427212
B1	F2	1.397988
O5	H6	0.958721
H7	O9	0.990364
H8	O15	0.970486
O9	H10	1.302953
O9	H13	0.987003
H10	O26	1.114691
O11	H14	0.971883
O11	H12	0.958431
O15	H16	0.964463
O17	H18	0.971952
O17	H19	0.961580
O20	H21	0.970552
O20	H22	0.959057
O23	H24	0.976884
O23	H25	0.963961
O26	H27	1.012265
O26	H28	1.005820
O29	H30	0.988606
O29	H31	0.958759

Total SCF energy

	Value	Units
Total Energy	-1010.55856831	Eh
Nuclear Repulsion	1115.80251338	Eh
Electronic Energy	-2126.36108169	Eh
One Electron Energy	-3624.76526820	Eh
Two Electron Energy	1498.40418652	Eh
Potential Energy	-2014.95722424	Eh
Kinetic Energy	1004.39865593	Eh
Virial Ratio	2.00613294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.76602	6.54057	0.77455
y	11.46317	-12.20313	-0.73996
z	-3.62191	5.10705	1.48514
μ [Debye]			4.65441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55856831	Eh
Dispersion correction	-0.01364914	Eh
Final Single Point Energy	-1010.46009194	Eh
Nuclear Repulsion	1115.80251338	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF153_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497676
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