/9H2O/9Agua-BF3/water CONF73

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF73_orca
B	0.828860	-1.771926	-1.122255
F	2.199674	-1.718744	-1.349778
F	0.304273	-2.981855	-1.547509
F	0.563502	-1.575579	0.234085
O	0.189198	-0.686359	-1.945684
H	-0.851135	-0.706192	-2.024745
H	0.473476	0.272088	-1.714425
H	-0.866339	2.340082	1.192852
H	3.311983	0.325457	-0.347462
H	-1.414181	-1.257029	1.617164
O	0.880685	1.673207	-1.319344
H	1.718948	1.537077	-0.785401
O	-2.298437	-0.660152	-2.164901
H	-2.626971	-0.114246	-1.405178
H	1.136187	2.182297	-2.097361
H	-2.635851	-1.549347	-2.006505
O	3.032759	1.151173	0.061590
H	2.730432	0.890015	0.967192
O	-1.169825	2.674061	0.325959
H	-0.459088	2.411268	-0.287529
O	-2.019450	-0.655600	2.063477
H	-2.478488	-0.193340	1.332656
O	-3.010448	0.802006	-0.062400
H	-2.365822	1.554241	0.037944
H	-3.889452	1.194871	-0.045726
O	-0.351684	1.370374	2.644204
H	-0.581466	1.752138	3.497686
H	-0.967060	0.606400	2.517697
O	2.205052	0.449479	2.509690
H	1.279658	0.769918	2.584903
H	2.703376	1.004888	3.117118

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	1.390585
B1	F4	1.395932
B1	F3	1.385626
B1	O5	1.505210
O5	H7	1.026117
O5	H6	1.043521
H8	O19	0.977317
H9	O17	0.962859
H10	O21	0.962945
O11	H15	0.964243
O11	H12	1.003151
O13	H14	0.991528
O13	H16	0.964160
O17	H18	0.989808
O19	H20	0.974974
O21	H22	0.979030
O23	H24	0.995725
O23	H25	0.962948
O26	H28	0.989115
O26	H27	0.962795
O29	H31	0.962172
O29	H30	0.982187

Solvation input


CPCM Dielectric	-0.08458483Eh
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	-1010.60820106	Eh
Nuclear Repulsion	1079.79638643	Eh
Electronic Energy	-2090.40458750	Eh
One Electron Energy	-3552.80805941	Eh
Two Electron Energy	1462.40347191	Eh
Potential Energy	-2014.93841583	Eh
Kinetic Energy	1004.33021476	Eh
Virial Ratio	2.00625092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.14666	8.07378	-2.07288
y	21.06640	-18.04305	3.02335
z	10.45066	-9.35318	1.09749
μ [Debye]			9.72615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60820106	Eh
Dispersion correction	-0.01295804	Eh
Final Single Point Energy	-1010.51500886	Eh
CPCM Dielectric	-0.08458483	Eh
Nuclear Repulsion	1079.79638643	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF73_orca
B	0.829015	-1.771845	-1.123506
F	2.199681	-1.718433	-1.351625
F	0.304104	-2.981586	-1.549003
F	0.564148	-1.576032	0.232726
O	0.188851	-0.686209	-1.946308
H	-0.851485	-0.705950	-2.024921
H	0.473155	0.272285	-1.714976
H	-0.866612	2.342818	1.192855
H	3.313004	0.325248	-0.347470
H	-1.408954	-1.252629	1.616670
O	0.880441	1.673268	-1.319701
H	1.717322	1.536260	-0.783913
O	-2.298773	-0.660416	-2.165490
H	-2.627038	-0.113317	-1.406422
H	1.138259	2.182388	-2.096907
H	-2.634906	-1.549597	-2.004820
O	3.031442	1.149727	0.062842
H	2.728045	0.886406	0.967377
O	-1.170808	2.674093	0.325140
H	-0.459641	2.411003	-0.287717
O	-2.018581	-0.656280	2.064138
H	-2.480134	-0.195155	1.334131
O	-3.009919	0.800360	-0.061682
H	-2.365901	1.553399	0.035989
H	-3.889273	1.192496	-0.043994
O	-0.352423	1.372179	2.643887
H	-0.582121	1.754296	3.497228
H	-0.967069	0.607255	2.518103
O	2.202732	0.448807	2.510480
H	1.280138	0.777002	2.585754
H	2.705667	0.998834	3.119141

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	1.390545
B1	F4	1.395658
B1	F3	1.385660
B1	O5	1.505131
O5	H7	1.026184
O5	H6	1.043489
H8	O19	0.977347
H9	O17	0.963015
H10	O21	0.963071
O11	H15	0.964221
O11	H12	1.003100
O13	H14	0.991594
O13	H16	0.964076
O17	H18	0.989733
O19	H20	0.974971
O21	H22	0.979070
O23	H24	0.995674
O23	H25	0.962989
O26	H28	0.989303
O26	H27	0.962790
O29	H31	0.962259
O29	H30	0.982119

Solvation input


CPCM Dielectric	-0.08458891Eh
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	-1010.60817718	Eh
Nuclear Repulsion	1079.81019968	Eh
Electronic Energy	-2090.41837687	Eh
One Electron Energy	-3552.83682903	Eh
Two Electron Energy	1462.41845216	Eh
Potential Energy	-2014.93811704	Eh
Kinetic Energy	1004.32993985	Eh
Virial Ratio	2.00625117

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13962	8.07838	-2.06124
y	21.07065	-18.04015	3.03049
z	10.46593	-9.36340	1.10253
μ [Debye]			9.72820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60817718	Eh
Dispersion correction	-0.0129586	Eh
Final Single Point Energy	-1010.51497052	Eh
CPCM Dielectric	-0.08458891	Eh
Nuclear Repulsion	1079.81019968	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF73_orca
B	0.828994	-1.771831	-1.124257
F	2.199674	-1.718354	-1.352215
F	0.304163	-2.981532	-1.549954
F	0.563995	-1.576247	0.231982
O	0.188883	-0.686035	-1.946865
H	-0.851437	-0.705818	-2.025689
H	0.473053	0.272419	-1.715244
H	-0.867013	2.342505	1.192476
H	3.311404	0.323024	-0.346050
H	-1.409240	-1.253691	1.617859
O	0.880407	1.673207	-1.319399
H	1.717855	1.535801	-0.784659
O	-2.298765	-0.659913	-2.165582
H	-2.626986	-0.114360	-1.405420
H	1.137564	2.182612	-2.096651
H	-2.634797	-1.549437	-2.006459
O	3.031345	1.148711	0.062748
H	2.728885	0.887990	0.968394
O	-1.170944	2.674596	0.324995
H	-0.460054	2.411244	-0.288058
O	-2.017471	-0.655395	2.064572
H	-2.478504	-0.194768	1.333947
O	-3.009816	0.800165	-0.061579
H	-2.366212	1.553402	0.037349
H	-3.889330	1.191896	-0.044032
O	-0.351319	1.372974	2.644025
H	-0.580926	1.755575	3.497180
H	-0.967024	0.608952	2.518066
O	2.203916	0.449036	2.511297
H	1.279122	0.771450	2.585301
H	2.702942	1.002501	3.119926

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	1.390535
B1	F4	1.395658
B1	F3	1.385656
B1	O5	1.505118
O5	H7	1.026175
O5	H6	1.043489
H8	O19	0.977334
H9	O17	0.962968
H10	O21	0.963045
O11	H15	0.964232
O11	H12	1.003069
O13	H14	0.991566
O13	H16	0.964101
O17	H18	0.989774
O19	H20	0.974963
O21	H22	0.979051
O23	H24	0.995680
O23	H25	0.962967
O26	H28	0.989287
O26	H27	0.962796
O29	H31	0.962174
O29	H30	0.982177

Solvation input


CPCM Dielectric	-0.08456013Eh
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	-1010.60822633	Eh
Nuclear Repulsion	1079.78609281	Eh
Electronic Energy	-2090.39431914	Eh
One Electron Energy	-3552.78563944	Eh
Two Electron Energy	1462.39132029	Eh
Potential Energy	-2014.93892259	Eh
Kinetic Energy	1004.33069626	Eh
Virial Ratio	2.00625046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.14517	8.07527	-2.06991
y	21.06758	-18.04163	3.02595
z	10.47267	-9.36928	1.10339
μ [Debye]			9.73159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60822633	Eh
Dispersion correction	-0.01295811	Eh
Final Single Point Energy	-1010.51501952	Eh
CPCM Dielectric	-0.08456013	Eh
Nuclear Repulsion	1079.78609281	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF73_orca
B	0.829038	-1.771761	-1.125398
F	2.199704	-1.718256	-1.353464
F	0.304313	-2.981502	-1.551182
F	0.564210	-1.576378	0.230913
O	0.188906	-0.685841	-1.947847
H	-0.851426	-0.705671	-2.026631
H	0.473011	0.272572	-1.715981
H	-0.868212	2.343023	1.191534
H	3.310944	0.322788	-0.345766
H	-1.407728	-1.253344	1.618119
O	0.880406	1.673091	-1.319266
H	1.717842	1.535494	-0.784562
O	-2.298855	-0.660092	-2.165844
H	-2.627002	-0.114556	-1.405628
H	1.137744	2.182608	-2.096397
H	-2.634705	-1.549676	-2.006451
O	3.030474	1.147742	0.064104
H	2.727579	0.885722	0.969234
O	-1.171771	2.675009	0.323916
H	-0.460491	2.411813	-0.288736
O	-2.015427	-0.654929	2.065307
H	-2.476305	-0.193703	1.334963
O	-3.009846	0.799108	-0.061298
H	-2.366367	1.552361	0.038366
H	-3.889370	1.190767	-0.043702
O	-0.351693	1.375604	2.644070
H	-0.581824	1.757286	3.497482
H	-0.965361	0.609993	2.518216
O	2.201983	0.447967	2.512286
H	1.278523	0.773997	2.587442
H	2.704074	0.999445	3.120201

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	1.390540
B1	F4	1.395668
B1	F3	1.385677
B1	O5	1.505129
O5	H7	1.026174
O5	H6	1.043499
H8	O19	0.977304
H9	O17	0.962915
H10	O21	0.963003
O11	H15	0.964242
O11	H12	1.003065
O13	H14	0.991574
O13	H16	0.964137
O17	H18	0.989778
O19	H20	0.974953
O21	H22	0.979051
O23	H24	0.995685
O23	H25	0.962948
O26	H28	0.989236
O26	H27	0.962784
O29	H31	0.962177
O29	H30	0.982203

Solvation input


CPCM Dielectric	-0.08459233Eh
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	-1010.60819567	Eh
Nuclear Repulsion	1079.77371328	Eh
Electronic Energy	-2090.38190895	Eh
One Electron Energy	-3552.76095399	Eh
Two Electron Energy	1462.37904504	Eh
Potential Energy	-2014.93843704	Eh
Kinetic Energy	1004.33024137	Eh
Virial Ratio	2.00625089

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.14272	8.07716	-2.06556
y	21.06687	-18.04131	3.02556
z	10.48342	-9.37823	1.10519
μ [Debye]			9.72616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60819567	Eh
Dispersion correction	-0.0129577	Eh
Final Single Point Energy	-1010.51498828	Eh
CPCM Dielectric	-0.08459233	Eh
Nuclear Repulsion	1079.77371328	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF73_orca
B	0.829052	-1.771685	-1.128812
F	2.199602	-1.718157	-1.357520
F	0.304060	-2.981194	-1.555021
F	0.564927	-1.577099	0.227716
O	0.188567	-0.685254	-1.950311
H	-0.851845	-0.704934	-2.028231
H	0.472846	0.272964	-1.717792
H	-0.868887	2.345835	1.190187
H	3.309053	0.319800	-0.343421
H	-1.399364	-1.248827	1.619455
O	0.880114	1.672985	-1.319356
H	1.715844	1.534416	-0.782221
O	-2.299440	-0.660323	-2.166546
H	-2.627350	-0.115024	-1.405987
H	1.140271	2.182596	-2.095498
H	-2.634192	-1.550212	-2.006432
O	3.028459	1.144832	0.066124
H	2.726185	0.883571	0.971702
O	-1.173796	2.675443	0.322156
H	-0.462383	2.412455	-0.290423
O	-2.010813	-0.654467	2.066981
H	-2.473798	-0.195206	1.336716
O	-3.009538	0.796254	-0.059688
H	-2.366350	1.550090	0.037039
H	-3.889230	1.187504	-0.041158
O	-0.351545	1.380238	2.644289
H	-0.580967	1.763228	3.497310
H	-0.966317	0.615409	2.519498
O	2.199507	0.445984	2.514460
H	1.276827	0.774487	2.589215
H	2.702868	0.994987	3.123554

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	1.390532
B1	F4	1.395634
B1	F3	1.385707
B1	O5	1.505129
O5	H7	1.026188
O5	H6	1.043511
H8	O19	0.977286
H9	O17	0.962880
H10	O21	0.963023
O11	H15	0.964252
O11	H12	1.003075
O13	H14	0.991628
O13	H16	0.964157
O17	H18	0.989797
O19	H20	0.974948
O21	H22	0.979062
O23	H24	0.995648
O23	H25	0.962953
O26	H28	0.989182
O26	H27	0.962788
O29	H31	0.962171
O29	H30	0.982263

Solvation input


CPCM Dielectric	-0.08457038Eh
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	-1010.60823060	Eh
Nuclear Repulsion	1079.73198983	Eh
Electronic Energy	-2090.34022043	Eh
One Electron Energy	-3552.67508760	Eh
Two Electron Energy	1462.33486717	Eh
Potential Energy	-2014.93846481	Eh
Kinetic Energy	1004.33023421	Eh
Virial Ratio	2.00625093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13901	8.07917	-2.05984
y	21.07117	-18.03935	3.03182
z	10.51870	-9.40526	1.11344
μ [Debye]			9.73698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6082306	Eh
Dispersion correction	-0.01295742	Eh
Final Single Point Energy	-1010.5150122	Eh
CPCM Dielectric	-0.08457038	Eh
Nuclear Repulsion	1079.73198983	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF73_orca
B	0.828974	-1.771659	-1.130648
F	2.199573	-1.717912	-1.359060
F	0.304031	-2.981008	-1.557304
F	0.564428	-1.577339	0.225840
O	0.188443	-0.685023	-1.951793
H	-0.851970	-0.704908	-2.029555
H	0.472516	0.273108	-1.718546
H	-0.869842	2.347598	1.189884
H	3.309023	0.318888	-0.342199
H	-1.397584	-1.248501	1.621139
O	0.880405	1.672723	-1.319017
H	1.716816	1.533524	-0.783180
O	-2.299609	-0.660326	-2.167019
H	-2.627092	-0.115568	-1.405895
H	1.139554	2.182959	-2.095068
H	-2.634176	-1.550314	-2.007269
O	3.027549	1.143345	0.068050
H	2.723521	0.880605	0.972582
O	-1.174371	2.675973	0.321247
H	-0.462838	2.411824	-0.290663
O	-2.008435	-0.653007	2.068030
H	-2.472177	-0.195329	1.337279
O	-3.008901	0.795326	-0.059277
H	-2.367092	1.550293	0.037312
H	-3.889281	1.185083	-0.040304
O	-0.351015	1.383198	2.644404
H	-0.581305	1.765597	3.497472
H	-0.963423	0.616384	2.519905
O	2.198760	0.445293	2.516661
H	1.276206	0.774402	2.589963
H	2.701684	0.995472	3.125006

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	1.390540
B1	F4	1.395638
B1	F3	1.385686
B1	O5	1.505104
O5	H7	1.026215
O5	H6	1.043504
H8	O19	0.977291
H9	O17	0.962944
H10	O21	0.963049
O11	H15	0.964238
O11	H12	1.003036
O13	H14	0.991623
O13	H16	0.964123
O17	H18	0.989769
O19	H20	0.974930
O21	H22	0.979042
O23	H24	0.995602
O23	H25	0.962985
O26	H28	0.989215
O26	H27	0.962802
O29	H31	0.962140
O29	H30	0.982238

Solvation input


CPCM Dielectric	-0.08453968Eh
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	-1010.60821411	Eh
Nuclear Repulsion	1079.70052837	Eh
Electronic Energy	-2090.30874247	Eh
One Electron Energy	-3552.61158052	Eh
Two Electron Energy	1462.30283805	Eh
Potential Energy	-2014.93835158	Eh
Kinetic Energy	1004.33013747	Eh
Virial Ratio	2.00625101

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13956	8.07686	-2.06271
y	21.06730	-18.04045	3.02684
z	10.53378	-9.42095	1.11283
μ [Debye]			9.73045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60821411	Eh
Dispersion correction	-0.01295655	Eh
Final Single Point Energy	-1010.51499395	Eh
CPCM Dielectric	-0.08453968	Eh
Nuclear Repulsion	1079.70052837	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF73_orca
B	0.828904	-1.771655	-1.133542
F	2.199461	-1.717896	-1.362200
F	0.303789	-2.980810	-1.560446
F	0.564609	-1.577674	0.223081
O	0.188233	-0.684709	-1.954155
H	-0.852208	-0.704733	-2.031390
H	0.472297	0.273239	-1.720102
H	-0.870968	2.348859	1.188668
H	3.306244	0.315554	-0.339389
H	-1.393887	-1.247136	1.622311
O	0.880198	1.672486	-1.319088
H	1.715716	1.532547	-0.782089
O	-2.299908	-0.660535	-2.167773
H	-2.627046	-0.116819	-1.405779
H	1.140624	2.182946	-2.094555
H	-2.633921	-1.550835	-2.008715
O	3.026002	1.141156	0.069439
H	2.722691	0.880661	0.974857
O	-1.175560	2.676590	0.319840
H	-0.463755	2.412544	-0.291774
O	-2.004757	-0.652030	2.069716
H	-2.468938	-0.194137	1.339394
O	-3.008304	0.793403	-0.058694
H	-2.367501	1.549112	0.038459
H	-3.889115	1.182202	-0.039575
O	-0.350693	1.387349	2.644847
H	-0.581436	1.769557	3.497887
H	-0.961428	0.619066	2.520812
O	2.196764	0.444156	2.518363
H	1.275196	0.775816	2.592222
H	2.701068	0.992431	3.127331

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	1.390540
B1	F4	1.395674
B1	F3	1.385658
B1	O5	1.505097
O5	H7	1.026225
O5	H6	1.043496
H8	O19	0.977265
H9	O17	0.962961
H10	O21	0.963060
O11	H15	0.964230
O11	H12	1.003016
O13	H14	0.991605
O13	H16	0.964105
O17	H18	0.989766
O19	H20	0.974915
O21	H22	0.979030
O23	H24	0.995572
O23	H25	0.962994
O26	H28	0.989263
O26	H27	0.962810
O29	H31	0.962169
O29	H30	0.982212

Solvation input


CPCM Dielectric	-0.08453060Eh
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	-1010.60823832	Eh
Nuclear Repulsion	1079.65417900	Eh
Electronic Energy	-2090.26241732	Eh
One Electron Energy	-3552.51833594	Eh
Two Electron Energy	1462.25591862	Eh
Potential Energy	-2014.93860717	Eh
Kinetic Energy	1004.33036885	Eh
Virial Ratio	2.00625080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13736	8.07658	-2.06078
y	21.06699	-18.04081	3.02619
z	10.56454	-9.44273	1.12181
μ [Debye]			9.73316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60823832	Eh
Dispersion correction	-0.0129554	Eh
Final Single Point Energy	-1010.51501134	Eh
CPCM Dielectric	-0.0845306	Eh
Nuclear Repulsion	1079.654179	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF73_orca
B	0.828904	-1.771655	-1.133542
F	2.199461	-1.717896	-1.362200
F	0.303789	-2.980810	-1.560446
F	0.564609	-1.577674	0.223081
O	0.188233	-0.684709	-1.954155
H	-0.852208	-0.704733	-2.031390
H	0.472297	0.273239	-1.720102
H	-0.870968	2.348859	1.188668
H	3.306244	0.315554	-0.339389
H	-1.393887	-1.247136	1.622311
O	0.880198	1.672486	-1.319088
H	1.715716	1.532547	-0.782089
O	-2.299908	-0.660535	-2.167773
H	-2.627046	-0.116819	-1.405779
H	1.140624	2.182946	-2.094555
H	-2.633921	-1.550835	-2.008715
O	3.026002	1.141156	0.069439
H	2.722691	0.880661	0.974857
O	-1.175560	2.676590	0.319840
H	-0.463755	2.412544	-0.291774
O	-2.004757	-0.652030	2.069716
H	-2.468938	-0.194137	1.339394
O	-3.008304	0.793403	-0.058694
H	-2.367501	1.549112	0.038459
H	-3.889115	1.182202	-0.039575
O	-0.350693	1.387349	2.644847
H	-0.581436	1.769557	3.497887
H	-0.961428	0.619066	2.520812
O	2.196764	0.444156	2.518363
H	1.275196	0.775816	2.592222
H	2.701068	0.992431	3.127331

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	1.390540
B1	F4	1.395674
B1	F3	1.385658
B1	O5	1.505097
O5	H7	1.026225
O5	H6	1.043496
H8	O19	0.977265
H9	O17	0.962961
H10	O21	0.963060
O11	H15	0.964230
O11	H12	1.003016
O13	H14	0.991605
O13	H16	0.964105
O17	H18	0.989766
O19	H20	0.974915
O21	H22	0.979030
O23	H24	0.995572
O23	H25	0.962994
O26	H28	0.989263
O26	H27	0.962810
O29	H31	0.962169
O29	H30	0.982212

Solvation input


CPCM Dielectric	-0.08452917Eh
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	-1010.60823183	Eh
Nuclear Repulsion	1079.65417900	Eh
Electronic Energy	-2090.26241083	Eh
One Electron Energy	-3552.51831875	Eh
Two Electron Energy	1462.25590793	Eh
Potential Energy	-2014.93856054	Eh
Kinetic Energy	1004.33032871	Eh
Virial Ratio	2.00625083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13736	8.07630	-2.06106
y	21.06699	-18.04080	3.02620
z	10.56454	-9.44294	1.12160
μ [Debye]			9.73340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60823183	Eh
Dispersion correction	-0.0129554	Eh
Final Single Point Energy	-1010.51500484	Eh
CPCM Dielectric	-0.08452917	Eh
Nuclear Repulsion	1079.654179	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF73_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498010
Program:	Orca 5.0.3 - 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 )
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

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