/7H2O/7H2O-BF3/gas CONF119

Title:	/7H2O/7H2O-BF3/gas CONF119_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496475
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/gas CONF119_orca
O	1.142037	1.807184	-0.947403
H	1.509396	1.823970	0.011354
H	1.731833	1.185547	-1.540415
H	1.792804	0.750552	1.670059
O	-0.366602	2.504363	2.699128
H	-1.010122	1.881989	2.326702
O	-1.028692	0.610959	-0.622683
H	0.212261	1.369117	-0.865730
H	-0.403164	2.373949	3.648053
H	-1.838849	0.978555	-0.984402
O	1.864461	1.690939	1.477935
H	1.112208	2.092517	1.979857
O	-0.960979	-2.799721	-2.120865
H	-1.478002	-2.274222	-1.495485
H	-1.119322	-3.711927	-1.870191
O	2.438636	0.186490	-2.317751
H	3.395854	0.183489	-2.261344
H	2.115294	-0.713327	-2.010220
O	1.521092	-2.016338	-1.321914
H	0.695676	-2.332950	-1.749960
H	1.231843	-1.774863	-0.435509
B	-1.268498	-0.271711	0.519807
F	-2.086977	-1.337623	0.137204
F	-0.018515	-0.750421	0.954206
F	-1.893487	0.418742	1.575842

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.031046
O1	H2	1.026864
O1	H3	1.042092
H4	O11	0.962483
O5	H6	0.969623
O5	H9	0.958542
O7	H10	0.960376
O7	B22	1.463522
O11	H12	0.989482
O13	H15	0.959182
O13	H14	0.966728
O16	H17	0.958883
O16	H18	1.004388
O19	H20	0.982231
O19	H21	0.963166
B22	F25	1.408029
B22	F23	1.397305
B22	F24	1.407240

Total SCF energy

	Value	Units
Total Energy	-857.97840115	Eh
Nuclear Repulsion	805.61187227	Eh
Electronic Energy	-1663.59027342	Eh
One Electron Energy	-2794.76626365	Eh
Two Electron Energy	1131.17599022	Eh
Potential Energy	-1710.79081276	Eh
Kinetic Energy	852.81241161	Eh
Virial Ratio	2.00605759

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.58493	-11.98520	0.59973
y	3.55374	-3.62047	-0.06674
z	-6.37866	6.73812	0.35946
μ [Debye]			1.78532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97840115	Eh
Dispersion correction	-0.00985662	Eh
Final Single Point Energy	-857.90057892	Eh
Nuclear Repulsion	805.61187227	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF119_orca
O	1.143108	1.809307	-0.946547
H	1.508446	1.829576	0.013402
H	1.734520	1.186159	-1.536218
H	1.795536	0.751279	1.672156
O	-0.366480	2.500644	2.698612
H	-1.009585	1.878134	2.325669
O	-1.030341	0.613645	-0.624094
H	0.213656	1.369761	-0.865889
H	-0.407360	2.374122	3.648299
H	-1.840115	0.980213	-0.986380
O	1.866801	1.691542	1.479322
H	1.114958	2.093039	1.981998
O	-0.961783	-2.801964	-2.118535
H	-1.478647	-2.275985	-1.493778
H	-1.120324	-3.713988	-1.867747
O	2.437340	0.185929	-2.317938
H	3.395162	0.182543	-2.267079
H	2.115815	-0.714348	-2.009806
O	1.520936	-2.017992	-1.321775
H	0.695480	-2.331735	-1.750981
H	1.230590	-1.776034	-0.435866
B	-1.269772	-0.271154	0.517363
F	-2.086652	-1.339436	0.136368
F	-0.017775	-0.746400	0.950612
F	-1.893332	0.418447	1.574860

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.031304
O1	H2	1.027319
O1	H3	1.042014
H4	O11	0.962475
O5	H6	0.969634
O5	H9	0.958950
O7	H10	0.959874
O7	B22	1.463940
O11	H12	0.989521
O13	H15	0.959071
O13	H14	0.966501
O16	H17	0.959177
O16	H18	1.004401
O19	H20	0.981850
O19	H21	0.963161
B22	F25	1.408075
B22	F23	1.397740
B22	F24	1.407501

Total SCF energy

	Value	Units
Total Energy	-857.97844024	Eh
Nuclear Repulsion	805.54776293	Eh
Electronic Energy	-1663.52620317	Eh
One Electron Energy	-2794.64583062	Eh
Two Electron Energy	1131.11962745	Eh
Potential Energy	-1710.78627190	Eh
Kinetic Energy	852.80783166	Eh
Virial Ratio	2.00606304

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.58496	-11.98677	0.59819
y	3.55190	-3.61294	-0.06104
z	-6.36293	6.72345	0.36052
μ [Debye]			1.78205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97844024	Eh
Dispersion correction	-0.00985336	Eh
Final Single Point Energy	-857.9006008	Eh
Nuclear Repulsion	805.54776293	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF119_orca
O	1.146334	1.814203	-0.942100
H	1.515985	1.828342	0.016993
H	1.732536	1.191901	-1.537206
H	1.804470	0.756390	1.677887
O	-0.368105	2.492765	2.697966
H	-1.007383	1.867276	2.323057
O	-1.033064	0.619799	-0.627539
H	0.216319	1.375373	-0.861600
H	-0.417635	2.373326	3.648700
H	-1.841942	0.984642	-0.991959
O	1.872589	1.696693	1.484288
H	1.118709	2.095138	1.986253
O	-0.964837	-2.806688	-2.113884
H	-1.480548	-2.280425	-1.488924
H	-1.121663	-3.718603	-1.862216
O	2.434256	0.185983	-2.318107
H	3.392910	0.180384	-2.276147
H	2.113729	-0.714601	-2.010168
O	1.520924	-2.020626	-1.321684
H	0.696828	-2.335914	-1.750991
H	1.228326	-1.778422	-0.436551
B	-1.271656	-0.268940	0.511879
F	-2.085701	-1.340693	0.132250
F	-0.016838	-0.740001	0.943569
F	-1.894374	0.418110	1.571687

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.031494
O1	H2	1.027960
O1	H3	1.041654
H4	O11	0.962440
O5	H6	0.969778
O5	H9	0.959486
O7	H10	0.959268
O7	B22	1.464601
O11	H12	0.989476
O13	H15	0.958916
O13	H14	0.966171
O16	H17	0.959588
O16	H18	1.004299
O19	H20	0.981247
O19	H21	0.963191
B22	F25	1.408193
B22	F23	1.398371
B22	F24	1.408127

Total SCF energy

	Value	Units
Total Energy	-857.97849179	Eh
Nuclear Repulsion	805.36067805	Eh
Electronic Energy	-1663.33916984	Eh
One Electron Energy	-2794.28100791	Eh
Two Electron Energy	1130.94183807	Eh
Potential Energy	-1710.77822795	Eh
Kinetic Energy	852.79973616	Eh
Virial Ratio	2.00607265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.58921	-11.98924	0.59997
y	3.53217	-3.59271	-0.06054
z	-6.32838	6.68760	0.35922
μ [Debye]			1.78409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97849179	Eh
Dispersion correction	-0.00984466	Eh
Final Single Point Energy	-857.90063131	Eh
Nuclear Repulsion	805.36067805	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF119_orca
O	1.147568	1.815734	-0.939802
H	1.515445	1.832050	0.019967
H	1.734349	1.192205	-1.532218
H	1.810330	0.758629	1.679306
O	-0.368839	2.489408	2.697628
H	-1.006441	1.862616	2.321739
O	-1.033075	0.621919	-0.629069
H	0.217317	1.377943	-0.860883
H	-0.421769	2.372400	3.648254
H	-1.841680	0.986568	-0.994875
O	1.875165	1.699196	1.485782
H	1.120362	2.094793	1.988635
O	-0.966266	-2.809869	-2.112300
H	-1.480816	-2.282721	-1.486921
H	-1.122443	-3.721503	-1.859188
O	2.431779	0.186394	-2.318681
H	3.390507	0.179170	-2.281764
H	2.111472	-0.714114	-2.010940
O	1.521097	-2.021737	-1.322014
H	0.697324	-2.338781	-1.750651
H	1.228121	-1.778578	-0.437237
B	-1.271432	-0.267164	0.509893
F	-2.085125	-1.338623	0.128978
F	-0.017068	-0.739276	0.941995
F	-1.895719	0.418803	1.569544

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.031143
O1	H2	1.027986
O1	H3	1.041181
H4	O11	0.962456
O5	H6	0.969895
O5	H9	0.959261
O7	H10	0.959492
O7	B22	1.464417
O11	H12	0.989488
O13	H15	0.958923
O13	H14	0.966305
O16	H17	0.959466
O16	H18	1.004099
O19	H20	0.981248
O19	H21	0.963219
B22	F25	1.408242
B22	F23	1.398291
B22	F24	1.408201

Total SCF energy

	Value	Units
Total Energy	-857.97850040	Eh
Nuclear Repulsion	805.31936592	Eh
Electronic Energy	-1663.29786632	Eh
One Electron Energy	-2794.19946336	Eh
Two Electron Energy	1130.90159704	Eh
Potential Energy	-1710.77870584	Eh
Kinetic Energy	852.80020544	Eh
Virial Ratio	2.00607211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.59259	-11.98842	0.60418
y	3.52051	-3.57965	-0.05915
z	-6.30932	6.67290	0.36358
μ [Debye]			1.79861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9785004	Eh
Dispersion correction	-0.00984176	Eh
Final Single Point Energy	-857.90064205	Eh
Nuclear Repulsion	805.31936592	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF119_orca
O	1.150609	1.819086	-0.933682
H	1.517202	1.835712	0.026482
H	1.735137	1.194782	-1.525476
H	1.826454	0.764284	1.685411
O	-0.370480	2.480294	2.697276
H	-1.006959	1.853159	2.319522
O	-1.030971	0.626969	-0.632450
H	0.219011	1.386128	-0.858431
H	-0.429985	2.367614	3.647287
H	-1.838944	0.991076	-1.001787
O	1.880454	1.705140	1.489502
H	1.122303	2.093952	1.992849
O	-0.968070	-2.820615	-2.107775
H	-1.480509	-2.289153	-1.483467
H	-1.125537	-3.730777	-1.849926
O	2.425390	0.187455	-2.319264
H	3.383939	0.177843	-2.293373
H	2.106614	-0.713204	-2.012043
O	1.520936	-2.024917	-1.323335
H	0.696781	-2.342178	-1.751418
H	1.227918	-1.778906	-0.439326
B	-1.270342	-0.262012	0.504904
F	-2.083705	-1.331902	0.120134
F	-0.018120	-0.736633	0.939504
F	-1.898980	0.422414	1.563230

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.030044
O1	H2	1.027902
O1	H3	1.040023
H4	O11	0.962552
O5	H6	0.970104
O5	H9	0.958519
O7	H10	0.960106
O7	B22	1.463270
O11	H12	0.989609
O13	H15	0.958998
O13	H14	0.966854
O16	H17	0.958947
O16	H18	1.003588
O19	H20	0.981398
O19	H21	0.963251
B22	F25	1.408431
B22	F23	1.397953
B22	F24	1.407907

Total SCF energy

	Value	Units
Total Energy	-857.97851267	Eh
Nuclear Repulsion	805.32319695	Eh
Electronic Energy	-1663.30170962	Eh
One Electron Energy	-2794.21430673	Eh
Two Electron Energy	1130.91259711	Eh
Potential Energy	-1710.78495484	Eh
Kinetic Energy	852.80644217	Eh
Virial Ratio	2.00606476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.59746	-11.98603	0.61143
y	3.48628	-3.53950	-0.05322
z	-6.26497	6.63534	0.37037
μ [Debye]			1.82205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97851267	Eh
Dispersion correction	-0.00983576	Eh
Final Single Point Energy	-857.90065164	Eh
Nuclear Repulsion	805.32319695	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF119_orca
O	1.152724	1.821339	-0.930746
H	1.519098	1.836673	0.029757
H	1.735889	1.197125	-1.523435
H	1.835375	0.767400	1.689219
O	-0.371366	2.475967	2.697654
H	-1.007567	1.849383	2.318286
O	-1.029530	0.630182	-0.634469
H	0.220424	1.389637	-0.857278
H	-0.433258	2.363587	3.647629
H	-1.837095	0.993618	-1.004869
O	1.882095	1.708320	1.491950
H	1.121605	2.092753	1.995295
O	-0.968383	-2.825259	-2.105458
H	-1.480884	-2.292589	-1.482371
H	-1.125301	-3.734819	-1.845003
O	2.421819	0.188666	-2.320244
H	3.380513	0.177132	-2.299512
H	2.102763	-0.712143	-2.014060
O	1.519903	-2.024790	-1.323848
H	0.697586	-2.349492	-1.749979
H	1.226751	-1.779808	-0.439646
B	-1.270389	-0.259366	0.501592
F	-2.083949	-1.329009	0.116120
F	-0.018897	-0.733711	0.937400
F	-1.899786	0.424891	1.559957

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.030023
O1	H2	1.028120
O1	H3	1.039714
H4	O11	0.962511
O5	H6	0.970195
O5	H9	0.958599
O7	H10	0.959918
O7	B22	1.462855
O11	H12	0.989692
O13	H15	0.959041
O13	H14	0.966764
O16	H17	0.958988
O16	H18	1.003495
O19	H20	0.981440
O19	H21	0.963207
B22	F25	1.408717
B22	F23	1.398072
B22	F24	1.407538

Total SCF energy

	Value	Units
Total Energy	-857.97852904	Eh
Nuclear Repulsion	805.34894871	Eh
Electronic Energy	-1663.32747775	Eh
One Electron Energy	-2794.27657644	Eh
Two Electron Energy	1130.94909868	Eh
Potential Energy	-1710.78632379	Eh
Kinetic Energy	852.80779475	Eh
Virial Ratio	2.00606319

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.60362	-11.98783	0.61579
y	3.45595	-3.51956	-0.06362
z	-6.23977	6.61226	0.37249
μ [Debye]			1.83643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97852904	Eh
Dispersion correction	-0.00983234	Eh
Final Single Point Energy	-857.90066079	Eh
Nuclear Repulsion	805.34894871	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF119_orca
O	1.155397	1.823581	-0.928237
H	1.522467	1.836291	0.032469
H	1.736168	1.199305	-1.523325
H	1.843442	0.771183	1.693329
O	-0.372295	2.472184	2.698764
H	-1.008068	1.846382	2.317058
O	-1.027945	0.633796	-0.636615
H	0.222267	1.392556	-0.855402
H	-0.434503	2.357010	3.648621
H	-1.835136	0.996557	-1.007626
O	1.882850	1.711974	1.494899
H	1.119099	2.092092	1.996984
O	-0.967414	-2.832311	-2.102617
H	-1.480241	-2.296559	-1.482702
H	-1.125113	-3.740516	-1.837982
O	2.418561	0.188995	-2.321243
H	3.377440	0.176658	-2.305161
H	2.099987	-0.711993	-2.014871
O	1.518489	-2.025797	-1.324365
H	0.696003	-2.350146	-1.750091
H	1.225621	-1.779111	-0.440577
B	-1.270797	-0.256776	0.498077
F	-2.085271	-1.325805	0.111874
F	-0.020325	-0.731277	0.935230
F	-1.900556	0.427532	1.556829

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.030446
O1	H2	1.028522
O1	H3	1.039781
H4	O11	0.962297
O5	H6	0.970327
O5	H9	0.958834
O7	H10	0.959584
O7	B22	1.462745
O11	H12	0.989896
O13	H15	0.959029
O13	H14	0.966600
O16	H17	0.959093
O16	H18	1.003560
O19	H20	0.981289
O19	H21	0.963175
B22	F25	1.409195
B22	F23	1.398336
B22	F24	1.407101

Total SCF energy

	Value	Units
Total Energy	-857.97852952	Eh
Nuclear Repulsion	805.29921969	Eh
Electronic Energy	-1663.27774920	Eh
One Electron Energy	-2794.17916157	Eh
Two Electron Energy	1130.90141237	Eh
Potential Energy	-1710.78623248	Eh
Kinetic Energy	852.80770296	Eh
Virial Ratio	2.00606330

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.61360	-11.99434	0.61926
y	3.43085	-3.50029	-0.06944
z	-6.21587	6.58798	0.37211
μ [Debye]			1.84481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97852952	Eh
Dispersion correction	-0.00982937	Eh
Final Single Point Energy	-857.90066786	Eh
Nuclear Repulsion	805.29921969	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF119_orca
O	1.156964	1.824989	-0.927296
H	1.523629	1.837844	0.033730
H	1.736746	1.200003	-1.522799
H	1.847941	0.773677	1.696246
O	-0.372417	2.469074	2.699792
H	-1.008969	1.844710	2.316905
O	-1.026948	0.636357	-0.638106
H	0.223364	1.394372	-0.854499
H	-0.433572	2.350899	3.649357
H	-1.833983	0.999085	-1.009748
O	1.882963	1.714225	1.496274
H	1.117818	2.092378	1.998180
O	-0.966633	-2.836824	-2.100730
H	-1.480765	-2.299682	-1.483156
H	-1.123396	-3.744364	-1.833252
O	2.416655	0.189058	-2.322132
H	3.375479	0.175725	-2.308251
H	2.097799	-0.711854	-2.015875
O	1.517530	-2.025382	-1.324292
H	0.695540	-2.351962	-1.749436
H	1.224407	-1.778082	-0.440763
B	-1.270978	-0.254788	0.496037
F	-2.086435	-1.322528	0.108336
F	-0.021303	-0.730576	0.933588
F	-1.901313	0.429532	1.554805

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.030698
O1	H2	1.028678
O1	H3	1.039893
H4	O11	0.962209
O5	H6	0.970377
O5	H9	0.958843
O7	H10	0.959685
O7	B22	1.462864
O11	H12	0.990129
O13	H15	0.959035
O13	H14	0.966567
O16	H17	0.959017
O16	H18	1.003546
O19	H20	0.981361
O19	H21	0.963173
B22	F25	1.409470
B22	F23	1.398339
B22	F24	1.406952

Total SCF energy

	Value	Units
Total Energy	-857.97852880	Eh
Nuclear Repulsion	805.28211336	Eh
Electronic Energy	-1663.26064216	Eh
One Electron Energy	-2794.15011864	Eh
Two Electron Energy	1130.88947649	Eh
Potential Energy	-1710.78537114	Eh
Kinetic Energy	852.80684234	Eh
Virial Ratio	2.00606431

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.62121	-11.99985	0.62136
y	3.41160	-3.48675	-0.07515
z	-6.19675	6.57200	0.37524
μ [Debye]			1.85490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9785288	Eh
Dispersion correction	-0.00982736	Eh
Final Single Point Energy	-857.90066845	Eh
Nuclear Repulsion	805.28211336	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF119_orca
O	1.156964	1.824989	-0.927296
H	1.523629	1.837844	0.033730
H	1.736746	1.200003	-1.522799
H	1.847941	0.773677	1.696246
O	-0.372417	2.469074	2.699792
H	-1.008969	1.844710	2.316905
O	-1.026948	0.636357	-0.638106
H	0.223364	1.394372	-0.854499
H	-0.433572	2.350899	3.649357
H	-1.833983	0.999085	-1.009748
O	1.882963	1.714225	1.496274
H	1.117818	2.092378	1.998180
O	-0.966633	-2.836824	-2.100730
H	-1.480765	-2.299682	-1.483156
H	-1.123396	-3.744364	-1.833252
O	2.416655	0.189058	-2.322132
H	3.375479	0.175725	-2.308251
H	2.097799	-0.711854	-2.015875
O	1.517530	-2.025382	-1.324292
H	0.695540	-2.351962	-1.749436
H	1.224407	-1.778082	-0.440763
B	-1.270978	-0.254788	0.496037
F	-2.086435	-1.322528	0.108336
F	-0.021303	-0.730576	0.933588
F	-1.901313	0.429532	1.554805

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.030698
O1	H2	1.028678
O1	H3	1.039893
H4	O11	0.962209
O5	H6	0.970377
O5	H9	0.958843
O7	H10	0.959685
O7	B22	1.462864
O11	H12	0.990129
O13	H15	0.959035
O13	H14	0.966567
O16	H17	0.959017
O16	H18	1.003546
O19	H20	0.981361
O19	H21	0.963173
B22	F25	1.409470
B22	F23	1.398339
B22	F24	1.406952

Total SCF energy

	Value	Units
Total Energy	-857.97852715	Eh
Nuclear Repulsion	805.28211336	Eh
Electronic Energy	-1663.26064050	Eh
One Electron Energy	-2794.15001475	Eh
Two Electron Energy	1130.88937424	Eh
Potential Energy	-1710.78523761	Eh
Kinetic Energy	852.80671046	Eh
Virial Ratio	2.00606447

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.62121	-11.99989	0.62132
y	3.41160	-3.48671	-0.07511
z	-6.19675	6.57200	0.37525
μ [Debye]			1.85481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97852715	Eh
Dispersion correction	-0.00982736	Eh
Final Single Point Energy	-857.9006668	Eh
Nuclear Repulsion	805.28211336	Eh

Report data

This HTML file

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

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