/8H2O/8h2O-BF3/water CONF40

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF40_orca
B	1.867326	-0.028407	0.541815
F	2.871906	0.644626	1.219943
F	1.096393	0.895947	-0.187581
F	2.390215	-0.979745	-0.322064
O	1.011370	-0.731261	1.544532
H	0.561846	-0.098643	2.232370
H	0.238799	-1.329462	1.128478
H	-0.477389	2.588579	-2.525544
H	-1.387441	0.520667	-2.654367
O	-0.832347	-2.077082	0.596377
H	-1.554461	-1.414614	0.480627
O	-0.172567	0.797884	3.154182
H	-0.775208	1.316088	2.557896
H	-0.583321	-2.315194	-0.324333
H	0.449113	1.440339	3.514085
O	-0.101947	1.730368	-2.742103
H	0.389948	1.480114	-1.951303
O	-2.044103	-0.198747	-2.535479
H	-1.509266	-1.007185	-2.523726
O	-1.765718	2.072711	1.435122
H	-2.128469	1.319980	0.920593
H	-1.140541	2.492861	0.835757
O	-0.213677	-2.447348	-2.044125
H	-0.170982	-3.352030	-2.373018
H	0.683920	-2.108958	-2.128269
O	-2.634508	-0.126625	0.059591
H	-2.469006	-0.101761	-0.920158
H	-3.561264	-0.366033	0.163842

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	F2	1.386366
B1	F3	1.407404
B1	F4	1.387351
B1	O5	1.494023
O5	H7	1.061985
O5	H6	1.037014
H8	O16	0.961447
H9	O18	0.981273
O10	H11	0.986768
O10	H14	0.983066
O12	H15	0.963724
O12	H13	0.993614
O16	H17	0.964340
O18	H19	0.969413
O20	H21	0.981291
O20	H22	0.962606
O23	H25	0.962948
O23	H24	0.963557
O26	H27	0.993940
O26	H28	0.962840

Solvation input


CPCM Dielectric	-0.08099114Eh
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	-934.31353446	Eh
Nuclear Repulsion	938.15889028	Eh
Electronic Energy	-1872.47242473	Eh
One Electron Energy	-3164.36287828	Eh
Two Electron Energy	1291.89045355	Eh
Potential Energy	-1862.84415014	Eh
Kinetic Energy	928.53061568	Eh
Virial Ratio	2.00622803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.06712	18.90484	-2.16229
y	-1.04675	0.86590	-0.18085
z	-4.81851	3.49288	-1.32563
μ [Debye]			6.46311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31353446	Eh
Dispersion correction	-0.01138562	Eh
Final Single Point Energy	-934.23030021	Eh
CPCM Dielectric	-0.08099114	Eh
Nuclear Repulsion	938.15889028	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF40_orca
B	1.865809	-0.031639	0.541835
F	2.869027	0.644267	1.219052
F	1.095234	0.888829	-0.191150
F	2.390251	-0.985582	-0.318695
O	1.009549	-0.731950	1.546313
H	0.560729	-0.098039	2.232595
H	0.237347	-1.332523	1.132823
H	-0.489215	2.586565	-2.517377
H	-1.386624	0.520827	-2.653704
O	-0.834525	-2.077639	0.595937
H	-1.557078	-1.415676	0.480195
O	-0.171525	0.799569	3.155475
H	-0.775556	1.315322	2.558388
H	-0.583434	-2.313942	-0.324380
H	0.452555	1.443300	3.508826
O	-0.102485	1.735054	-2.745206
H	0.392901	1.481092	-1.957144
O	-2.042689	-0.198748	-2.533508
H	-1.506985	-1.006482	-2.520725
O	-1.764026	2.072759	1.433137
H	-2.126677	1.320057	0.918240
H	-1.138878	2.493029	0.833617
O	-0.207597	-2.442562	-2.043390
H	-0.171130	-3.346481	-2.374327
H	0.692035	-2.109148	-2.129396
O	-2.635834	-0.126071	0.060503
H	-2.469553	-0.102890	-0.919480
H	-3.563066	-0.364107	0.164745

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	F2	1.386333
B1	F3	1.406526
B1	F4	1.387645
B1	O5	1.494186
O5	H7	1.062054
O5	H6	1.036468
H8	O16	0.962568
H9	O18	0.981151
O10	H11	0.986749
O10	H14	0.982786
O12	H15	0.963702
O12	H13	0.993664
O16	H17	0.964855
O18	H19	0.969317
O20	H21	0.981425
O20	H22	0.962736
O23	H25	0.963275
O23	H24	0.963285
O26	H27	0.994260
O26	H28	0.962957

Solvation input


CPCM Dielectric	-0.08103556Eh
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	-934.31357983	Eh
Nuclear Repulsion	938.24614637	Eh
Electronic Energy	-1872.55972619	Eh
One Electron Energy	-3164.53405120	Eh
Two Electron Energy	1291.97432500	Eh
Potential Energy	-1862.84116365	Eh
Kinetic Energy	928.52758383	Eh
Virial Ratio	2.00623137

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.06000	18.89207	-2.16794
y	-1.01983	0.83335	-0.18648
z	-4.81743	3.48952	-1.32790
μ [Debye]			6.47937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31357983	Eh
Dispersion correction	-0.01138839	Eh
Final Single Point Energy	-934.23034664	Eh
CPCM Dielectric	-0.08103556	Eh
Nuclear Repulsion	938.24614637	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF40_orca
B	1.862020	-0.040325	0.543045
F	2.861649	0.640015	1.220945
F	1.092649	0.872492	-0.197451
F	2.391085	-0.999089	-0.310217
O	1.004227	-0.737113	1.549178
H	0.557274	-0.102042	2.234276
H	0.232261	-1.336649	1.135134
H	-0.507135	2.588375	-2.511013
H	-1.388867	0.521151	-2.650060
O	-0.840391	-2.081763	0.596548
H	-1.561864	-1.418649	0.481870
O	-0.169053	0.805468	3.155047
H	-0.768415	1.321895	2.554058
H	-0.584951	-2.312950	-0.323523
H	0.461419	1.447155	3.500947
O	-0.108920	1.743877	-2.749591
H	0.393513	1.489814	-1.965555
O	-2.041005	-0.201100	-2.527324
H	-1.500376	-1.005565	-2.513619
O	-1.760738	2.073483	1.427013
H	-2.123817	1.318681	0.914904
H	-1.136137	2.491575	0.825177
O	-0.194177	-2.432718	-2.042580
H	-0.163081	-3.335271	-2.376733
H	0.707156	-2.103336	-2.130087
O	-2.638686	-0.126251	0.063379
H	-2.470233	-0.102467	-0.916719
H	-3.566975	-0.361245	0.166298

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	F2	1.386243
B1	F3	1.404813
B1	F4	1.388234
B1	O5	1.494532
O5	H7	1.061512
O5	H6	1.035587
H8	O16	0.963676
H9	O18	0.980813
O10	H11	0.986608
O10	H14	0.982460
O12	H15	0.963797
O12	H13	0.993539
O16	H17	0.965246
O18	H19	0.969346
O20	H21	0.981737
O20	H22	0.962878
O23	H25	0.963614
O23	H24	0.962926
O26	H27	0.994753
O26	H28	0.963086

Solvation input


CPCM Dielectric	-0.08107796Eh
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	-934.31360405	Eh
Nuclear Repulsion	938.49580006	Eh
Electronic Energy	-1872.80940412	Eh
One Electron Energy	-3165.02398752	Eh
Two Electron Energy	1292.21458340	Eh
Potential Energy	-1862.84148468	Eh
Kinetic Energy	928.52788063	Eh
Virial Ratio	2.00623107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.02634	18.86925	-2.15709
y	-0.92658	0.75631	-0.17027
z	-4.83579	3.49142	-1.34437
μ [Debye]			6.47504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31360405	Eh
Dispersion correction	-0.01139626	Eh
Final Single Point Energy	-934.23036259	Eh
CPCM Dielectric	-0.08107796	Eh
Nuclear Repulsion	938.49580006	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF40_orca
B	1.862020	-0.040325	0.543045
F	2.861649	0.640015	1.220945
F	1.092649	0.872492	-0.197451
F	2.391085	-0.999089	-0.310217
O	1.004227	-0.737113	1.549178
H	0.557274	-0.102042	2.234276
H	0.232261	-1.336649	1.135134
H	-0.507135	2.588375	-2.511013
H	-1.388867	0.521151	-2.650060
O	-0.840391	-2.081763	0.596548
H	-1.561864	-1.418649	0.481870
O	-0.169053	0.805468	3.155047
H	-0.768415	1.321895	2.554058
H	-0.584951	-2.312950	-0.323523
H	0.461419	1.447155	3.500947
O	-0.108920	1.743877	-2.749591
H	0.393513	1.489814	-1.965555
O	-2.041005	-0.201100	-2.527324
H	-1.500376	-1.005565	-2.513619
O	-1.760738	2.073483	1.427013
H	-2.123817	1.318681	0.914904
H	-1.136137	2.491575	0.825177
O	-0.194177	-2.432718	-2.042580
H	-0.163081	-3.335271	-2.376733
H	0.707156	-2.103336	-2.130087
O	-2.638686	-0.126251	0.063379
H	-2.470233	-0.102467	-0.916719
H	-3.566975	-0.361245	0.166298

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	F2	1.386243
B1	F3	1.404813
B1	F4	1.388234
B1	O5	1.494532
O5	H7	1.061512
O5	H6	1.035587
H8	O16	0.963676
H9	O18	0.980813
O10	H11	0.986608
O10	H14	0.982460
O12	H15	0.963797
O12	H13	0.993539
O16	H17	0.965246
O18	H19	0.969346
O20	H21	0.981737
O20	H22	0.962878
O23	H25	0.963614
O23	H24	0.962926
O26	H27	0.994753
O26	H28	0.963086

Solvation input


CPCM Dielectric	-0.08107629Eh
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	-934.31359066	Eh
Nuclear Repulsion	938.49580006	Eh
Electronic Energy	-1872.80939073	Eh
One Electron Energy	-3165.02353570	Eh
Two Electron Energy	1292.21414497	Eh
Potential Energy	-1862.84067226	Eh
Kinetic Energy	928.52708160	Eh
Virial Ratio	2.00623192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.02634	18.86930	-2.15704
y	-0.92658	0.75624	-0.17034
z	-4.83579	3.49136	-1.34443
μ [Debye]			6.47501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31359066	Eh
Dispersion correction	-0.01139626	Eh
Final Single Point Energy	-934.2303492	Eh
CPCM Dielectric	-0.08107629	Eh
Nuclear Repulsion	938.49580006	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495917
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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

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