/4H2O/4H2O-BF3/water CONF12

Title:	/4H2O/4H2O-BF3/water CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499068
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H8BF3O4
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 )
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF12_orca
B	-0.289457	-1.074249	-0.748306
F	-1.440607	-0.870806	0.044283
F	0.856604	-1.172500	0.055434
F	-0.446507	-2.230573	-1.509637
O	-0.080249	0.112652	-1.665595
H	-0.884251	0.368082	-2.157843
H	0.414370	1.093058	-1.182750
H	-0.927905	-0.359155	2.204131
O	0.920851	2.068195	-0.723938
H	0.551860	2.242754	0.219500
O	-0.013464	2.480169	1.600925
H	-0.071365	1.594750	2.033083
H	1.871418	1.895494	-0.626221
H	0.645225	2.964748	2.112503
O	-0.169938	0.017534	2.686695
H	0.595977	-0.414484	2.277354

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	1.412350
B1	F4	1.393332
B1	O5	1.514570
B1	F3	1.403249
O5	H6	0.976715
O5	H7	1.199576
H7	O9	1.190766
H8	O15	0.974308
O9	H13	0.971057
O9	H10	1.027959
O11	H14	0.964572
O11	H12	0.986955
O15	H16	0.969962

Solvation input


CPCM Dielectric	-0.05748024Eh
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	-629.14539620	Eh
Nuclear Repulsion	451.93017626	Eh
Electronic Energy	-1081.07557246	Eh
One Electron Energy	-1773.49879154	Eh
Two Electron Energy	692.42321908	Eh
Potential Energy	-1254.29662620	Eh
Kinetic Energy	625.15123000	Eh
Virial Ratio	2.00638912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.53042	-2.14069	1.38973
y	13.89094	-11.15157	2.73937
z	6.46634	-5.99782	0.46851
μ [Debye]			7.89800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.1453962	Eh
Dispersion correction	-0.00543368	Eh
Final Single Point Energy	-629.09635157	Eh
CPCM Dielectric	-0.05748024	Eh
Nuclear Repulsion	451.93017626	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF12_orca
B	-0.290501	-1.074702	-0.759261
F	-1.433538	-0.878839	0.031622
F	0.854190	-1.164959	0.033981
F	-0.443722	-2.222230	-1.525807
O	-0.083231	0.108668	-1.662984
H	-0.879758	0.360905	-2.153090
H	0.411957	1.093531	-1.181270
H	-0.922806	-0.346291	2.228388
O	0.921078	2.066552	-0.724534
H	0.557582	2.235474	0.220676
O	-0.012083	2.478722	1.597670
H	-0.077754	1.595396	2.035063
H	1.867657	1.891087	-0.629279
H	0.646575	2.962383	2.108261
O	-0.169595	0.020659	2.707621
H	0.586510	-0.410674	2.292555

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	1.403706
B1	F4	1.388485
B1	O5	1.503343
B1	F3	1.395599
O5	H6	0.968650
O5	H7	1.203002
H7	O9	1.189362
H8	O15	0.965217
O9	H13	0.967405
O9	H10	1.026687
O11	H14	0.963567
O11	H12	0.987872
O15	H16	0.964377

Solvation input


CPCM Dielectric	-0.05770161Eh
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	-629.14611670	Eh
Nuclear Repulsion	452.56001603	Eh
Electronic Energy	-1081.70613274	Eh
One Electron Energy	-1774.71339942	Eh
Two Electron Energy	693.00726668	Eh
Potential Energy	-1254.41064067	Eh
Kinetic Energy	625.26452397	Eh
Virial Ratio	2.00620792

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.51615	-2.13533	1.38082
y	13.87849	-11.13224	2.74625
z	6.58113	-6.07150	0.50963
μ [Debye]			7.91976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.1461167	Eh
Dispersion correction	-0.00542654	Eh
Final Single Point Energy	-629.09710264	Eh
CPCM Dielectric	-0.05770161	Eh
Nuclear Repulsion	452.56001603	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF12_orca
B	-0.289692	-1.074462	-0.770216
F	-1.429867	-0.891668	0.018063
F	0.850698	-1.163696	0.022090
F	-0.438360	-2.218247	-1.540139
O	-0.086628	0.108280	-1.664033
H	-0.878696	0.358829	-2.157179
H	0.411352	1.095652	-1.181130
H	-0.926241	-0.341017	2.254785
O	0.920360	2.066505	-0.727761
H	0.554174	2.238817	0.215613
O	-0.008241	2.476082	1.596479
H	-0.070087	1.595525	2.039043
H	1.864951	1.887290	-0.628264
H	0.650437	2.964070	2.102454
O	-0.171591	0.025060	2.727201
H	0.579994	-0.411318	2.312607

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	1.398140
B1	F4	1.386769
B1	O5	1.496336
B1	F3	1.391474
O5	H6	0.966095
O5	H7	1.206683
H7	O9	1.186250
H8	O15	0.962645
O9	H13	0.966576
O9	H10	1.026517
O11	H14	0.963327
O11	H12	0.987456
O15	H16	0.962909

Solvation input


CPCM Dielectric	-0.05818341Eh
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	-629.14607722	Eh
Nuclear Repulsion	452.53375676	Eh
Electronic Energy	-1081.67983398	Eh
One Electron Energy	-1774.67805048	Eh
Two Electron Energy	692.99821650	Eh
Potential Energy	-1254.46360227	Eh
Kinetic Energy	625.31752505	Eh
Virial Ratio	2.00612257

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.50442	-2.12287	1.38155
y	13.89431	-11.11991	2.77440
z	6.67845	-6.13457	0.54389
μ [Debye]			7.99830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14607722	Eh
Dispersion correction	-0.00540929	Eh
Final Single Point Energy	-629.09725286	Eh
CPCM Dielectric	-0.05818341	Eh
Nuclear Repulsion	452.53375676	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF12_orca
B	-0.288684	-1.075056	-0.777165
F	-1.428437	-0.902077	0.011732
F	0.851336	-1.163170	0.014750
F	-0.432663	-2.217937	-1.550745
O	-0.089808	0.109464	-1.666144
H	-0.880613	0.358338	-2.162398
H	0.409280	1.100391	-1.182952
H	-0.930048	-0.338392	2.270267
O	0.918797	2.066619	-0.728859
H	0.559641	2.230458	0.218834
O	-0.004653	2.477648	1.596106
H	-0.075003	1.599816	2.042514
H	1.864250	1.886977	-0.636528
H	0.656122	2.962921	2.101954
O	-0.174226	0.030001	2.739542
H	0.577268	-0.410297	2.328705

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	1.396896
B1	F4	1.387564
B1	O5	1.494297
B1	F3	1.390877
O5	H6	0.966219
O5	H7	1.210165
H7	O9	1.182964
H8	O15	0.962912
O9	H13	0.966787
O9	H10	1.026625
O11	H14	0.963325
O11	H12	0.987329
O15	H16	0.963012

Solvation input


CPCM Dielectric	-0.05858615Eh
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	-629.14589298	Eh
Nuclear Repulsion	452.14475383	Eh
Electronic Energy	-1081.29064681	Eh
One Electron Energy	-1773.91736659	Eh
Two Electron Energy	692.62671978	Eh
Potential Energy	-1254.46045717	Eh
Kinetic Energy	625.31456419	Eh
Virial Ratio	2.00612704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.48906	-2.10710	1.38196
y	13.90772	-11.12014	2.78757
z	6.73817	-6.17242	0.56575
μ [Debye]			8.03805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14589298	Eh
Dispersion correction	-0.00539458	Eh
Final Single Point Energy	-629.09730782	Eh
CPCM Dielectric	-0.05858615	Eh
Nuclear Repulsion	452.14475383	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF12_orca
B	-0.286470	-1.079730	-0.796932
F	-1.427359	-0.937273	-0.006151
F	0.853115	-1.163883	-0.004609
F	-0.413933	-2.219490	-1.583837
O	-0.100080	0.112955	-1.670688
H	-0.887287	0.358625	-2.175532
H	0.406289	1.112137	-1.184366
H	-0.944551	-0.328568	2.312518
O	0.915798	2.067305	-0.734081
H	0.559272	2.230535	0.215616
O	0.008053	2.478481	1.596200
H	-0.065756	1.606159	2.051091
H	1.861147	1.882285	-0.643678
H	0.672414	2.965426	2.096072
O	-0.183984	0.042644	2.773818
H	0.565894	-0.411877	2.374183

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	1.395441
B1	F4	1.390870
B1	O5	1.490197
B1	F3	1.390508
O5	H6	0.966911
O5	H7	1.221181
H7	O9	1.172477
H8	O15	0.963877
O9	H13	0.967517
O9	H10	1.027463
O11	H14	0.963516
O11	H12	0.986569
O15	H16	0.963646

Solvation input


CPCM Dielectric	-0.05978289Eh
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	-629.14532411	Eh
Nuclear Repulsion	450.78832008	Eh
Electronic Energy	-1079.93364419	Eh
One Electron Energy	-1771.28508886	Eh
Two Electron Energy	691.35144467	Eh
Potential Energy	-1254.45916266	Eh
Kinetic Energy	625.31383855	Eh
Virial Ratio	2.00612730

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.44723	-2.06220	1.38504
y	13.98233	-11.12862	2.85370
z	6.91151	-6.27948	0.63203
μ [Debye]			8.22122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14532411	Eh
Dispersion correction	-0.00534991	Eh
Final Single Point Energy	-629.09742379	Eh
CPCM Dielectric	-0.05978289	Eh
Nuclear Repulsion	450.78832008	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF12_orca
B	-0.274838	-1.111448	-0.889356
F	-1.430271	-1.120756	-0.094614
F	0.860393	-1.169093	-0.086458
F	-0.311632	-2.233225	-1.743091
O	-0.153958	0.130731	-1.686791
H	-0.926861	0.359964	-2.223962
H	0.388145	1.167767	-1.181662
H	-1.012550	-0.282254	2.496332
O	0.899677	2.070410	-0.752404
H	0.568335	2.227224	0.212801
O	0.075446	2.494060	1.600121
H	-0.033723	1.648086	2.094664
H	1.846247	1.865750	-0.687432
H	0.764472	2.975905	2.073307
O	-0.233167	0.111191	2.913182
H	0.506843	-0.418499	2.575050

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	1.402400
B1	F4	1.410178
B1	O5	1.481055
B1	F3	1.391660
O5	H6	0.968752
O5	H7	1.274549
H7	O9	1.122805
H8	O15	0.967471
O9	H13	0.970619
O9	H10	1.032472
O11	H14	0.964799
O11	H12	0.985983
O15	H16	0.970834

Solvation input


CPCM Dielectric	-0.06540742Eh
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	-629.14228812	Eh
Nuclear Repulsion	443.86056655	Eh
Electronic Energy	-1073.00285468	Eh
One Electron Energy	-1757.77843829	Eh
Two Electron Energy	684.77558361	Eh
Potential Energy	-1254.37777529	Eh
Kinetic Energy	625.23548717	Eh
Virial Ratio	2.00624853

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.24025	-1.83281	1.40744
y	14.38515	-11.25336	3.13179
z	7.73205	-6.78003	0.95202
μ [Debye]			9.05656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14228812	Eh
Dispersion correction	-0.00514364	Eh
Final Single Point Energy	-629.09684952	Eh
CPCM Dielectric	-0.06540742	Eh
Nuclear Repulsion	443.86056655	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF12_orca
B	-0.281539	-1.090972	-0.822255
F	-1.426597	-0.986251	-0.031048
F	0.857292	-1.168744	-0.025905
F	-0.386257	-2.223594	-1.628360
O	-0.116123	0.116466	-1.675037
H	-0.901111	0.357366	-2.185133
H	0.402223	1.126809	-1.180779
H	-0.963286	-0.315407	2.357552
O	0.910318	2.067705	-0.737498
H	0.560989	2.231649	0.216638
O	0.028130	2.482769	1.598231
H	-0.055786	1.617370	2.062834
H	1.856373	1.879991	-0.655835
H	0.700211	2.966929	2.090480
O	-0.200102	0.062322	2.809045
H	0.547824	-0.408662	2.426716

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	1.395755
B1	F4	1.394132
B1	O5	1.487450
B1	F3	1.391818
O5	H6	0.966663
O5	H7	1.238453
H7	O9	1.157559
H8	O15	0.963833
O9	H13	0.967949
O9	H10	1.029215
O11	H14	0.963542
O11	H12	0.985806
O15	H16	0.963013

Solvation input


CPCM Dielectric	-0.06123845Eh
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	-629.14464190	Eh
Nuclear Repulsion	449.00090676	Eh
Electronic Energy	-1078.14554865	Eh
One Electron Energy	-1767.79967827	Eh
Two Electron Energy	689.65412962	Eh
Potential Energy	-1254.44845653	Eh
Kinetic Energy	625.30381464	Eh
Virial Ratio	2.00614234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.38357	-1.98800	1.39557
y	14.10485	-11.16700	2.93785
z	7.13778	-6.40965	0.72813
μ [Debye]			8.47176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.1446419	Eh
Dispersion correction	-0.0052951	Eh
Final Single Point Energy	-629.09751349	Eh
CPCM Dielectric	-0.06123845	Eh
Nuclear Repulsion	449.00090676	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF12_orca
B	-0.279908	-1.095076	-0.828040
F	-1.426020	-1.005046	-0.034453
F	0.859645	-1.169341	-0.031372
F	-0.375028	-2.225045	-1.639991
O	-0.122050	0.117924	-1.674087
H	-0.907934	0.356376	-2.183477
H	0.399668	1.133075	-1.177712
H	-0.969918	-0.311997	2.362309
O	0.908722	2.068101	-0.737141
H	0.562163	2.233521	0.218722
O	0.035934	2.486417	1.598615
H	-0.053269	1.621783	2.063835
H	1.855007	1.879288	-0.659419
H	0.712421	2.966501	2.088970
O	-0.207657	0.070066	2.811654
H	0.540785	-0.410804	2.441246

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	1.396946
B1	F4	1.394684
B1	O5	1.487308
B1	F3	1.392399
O5	H6	0.966412
O5	H7	1.244632
H7	O9	1.152177
H8	O15	0.963808
O9	H13	0.968063
O9	H10	1.030117
O11	H14	0.963620
O11	H12	0.985890
O15	H16	0.963641

Solvation input


CPCM Dielectric	-0.06154579Eh
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	-629.14450436	Eh
Nuclear Repulsion	448.57638268	Eh
Electronic Energy	-1077.72088703	Eh
One Electron Energy	-1766.98027947	Eh
Two Electron Energy	689.25939244	Eh
Potential Energy	-1254.44221065	Eh
Kinetic Energy	625.29770629	Eh
Virial Ratio	2.00615195

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.35647	-1.96046	1.39600
y	14.14468	-11.19065	2.95403
z	7.19226	-6.43166	0.76060
μ [Debye]			8.52682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14450436	Eh
Dispersion correction	-0.00528275	Eh
Final Single Point Energy	-629.09754285	Eh
CPCM Dielectric	-0.06154579	Eh
Nuclear Repulsion	448.57638268	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF12_orca
B	-0.277903	-1.101114	-0.825625
F	-1.424410	-1.019560	-0.026876
F	0.864168	-1.171917	-0.029956
F	-0.366766	-2.228824	-1.639378
O	-0.126198	0.117708	-1.668156
H	-0.917346	0.354916	-2.169341
H	0.398899	1.137444	-1.168698
H	-0.975899	-0.308206	2.338813
O	0.906657	2.068638	-0.733018
H	0.563455	2.237374	0.225396
O	0.044012	2.492136	1.599867
H	-0.050153	1.624826	2.061227
H	1.853913	1.882988	-0.661469
H	0.724276	2.966359	2.090892
O	-0.217283	0.074372	2.793465
H	0.533138	-0.411424	2.432541

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	1.399689
B1	F4	1.393492
B1	O5	1.489429
B1	F3	1.393710
O5	H6	0.966110
O5	H7	1.251018
H7	O9	1.146629
H8	O15	0.963625
O9	H13	0.967925
O9	H10	1.031900
O11	H14	0.963718
O11	H12	0.986887
O15	H16	0.964052

Solvation input


CPCM Dielectric	-0.06151714Eh
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	-629.14464079	Eh
Nuclear Repulsion	448.66354253	Eh
Electronic Energy	-1077.80818332	Eh
One Electron Energy	-1767.16164766	Eh
Two Electron Energy	689.35346435	Eh
Potential Energy	-1254.43372754	Eh
Kinetic Energy	625.28908676	Eh
Virial Ratio	2.00616603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32872	-1.93074	1.39798
y	14.19230	-11.22073	2.97157
z	7.17395	-6.39529	0.77865
μ [Debye]			8.57865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14464079	Eh
Dispersion correction	-0.00529015	Eh
Final Single Point Energy	-629.09761221	Eh
CPCM Dielectric	-0.06151714	Eh
Nuclear Repulsion	448.66354253	Eh

JOB |

Atomic coordinates [Å]

16
/4H2O/4H2O-BF3/water CONF12_orca
B	-0.277903	-1.101114	-0.825625
F	-1.424410	-1.019560	-0.026876
F	0.864168	-1.171917	-0.029956
F	-0.366766	-2.228824	-1.639378
O	-0.126198	0.117708	-1.668156
H	-0.917346	0.354916	-2.169341
H	0.398899	1.137444	-1.168698
H	-0.975899	-0.308206	2.338813
O	0.906657	2.068638	-0.733018
H	0.563455	2.237374	0.225396
O	0.044012	2.492136	1.599867
H	-0.050153	1.624826	2.061227
H	1.853913	1.882988	-0.661469
H	0.724276	2.966359	2.090892
O	-0.217283	0.074372	2.793465
H	0.533138	-0.411424	2.432541

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	1.399689
B1	F4	1.393492
B1	O5	1.489429
B1	F3	1.393710
O5	H6	0.966110
O5	H7	1.251018
H7	O9	1.146629
H8	O15	0.963625
O9	H13	0.967925
O9	H10	1.031900
O11	H14	0.963718
O11	H12	0.986887
O15	H16	0.964052

Solvation input


CPCM Dielectric	-0.06151846Eh
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	-629.14464357	Eh
Nuclear Repulsion	448.66354253	Eh
Electronic Energy	-1077.80818610	Eh
One Electron Energy	-1767.16145503	Eh
Two Electron Energy	689.35326893	Eh
Potential Energy	-1254.43396597	Eh
Kinetic Energy	625.28932240	Eh
Virial Ratio	2.00616566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.32872	-1.93056	1.39815
y	14.19230	-11.22050	2.97179
z	7.17395	-6.39518	0.77877
μ [Debye]			8.57942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.14464357	Eh
Dispersion correction	-0.00529015	Eh
Final Single Point Energy	-629.09761499	Eh
CPCM Dielectric	-0.06151846	Eh
Nuclear Repulsion	448.66354253	Eh

Report data

This HTML file

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

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