/7H2O/7H2O-BF3/gas CONF33

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF33_orca
O	0.662976	2.031759	0.301462
H	0.253054	2.141161	1.195550
H	1.744211	1.336940	0.276900
H	-1.642569	1.865207	2.183558
O	2.849826	0.227730	-2.421520
H	3.635345	-0.214518	-2.748667
O	-1.008944	0.265991	-0.830109
H	0.002260	1.494833	-0.200216
H	2.110982	-0.403383	-2.519291
H	-1.643713	0.635638	-1.451415
O	-0.779178	2.033436	2.579408
H	-0.562106	1.192300	2.991160
O	1.772515	-1.724866	0.604341
H	1.493085	-1.948393	-0.298386
H	0.933365	-1.606932	1.071835
O	2.641552	0.664416	0.152993
H	2.372705	-0.275016	0.428824
H	2.843742	0.598169	-0.825990
O	0.697505	-1.437300	-2.036038
H	0.019759	-0.831562	-1.650053
H	0.210842	-2.113542	-2.512187
B	-1.740954	-0.439526	0.270393
F	-2.710674	0.409315	0.801631
F	-2.295039	-1.606315	-0.206011
F	-0.778518	-0.723206	1.267519

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	H2	0.989645
O1	H3	1.285475
O1	H8	0.988188
H3	O16	1.128212
H4	O11	0.964594
O5	H6	0.958983
O5	H9	0.976603
O7	B22	1.498231
O7	H10	0.962077
O11	H12	0.961337
O13	H15	0.967797
O13	H14	0.971062
O16	H18	1.001837
O16	H17	1.015329
O19	H20	0.987544
O19	H21	0.959616
B22	F23	1.393952
B22	F24	1.376723
B22	F25	1.414573

Total SCF energy

	Value	Units
Total Energy	-857.98373541	Eh
Nuclear Repulsion	820.33661287	Eh
Electronic Energy	-1678.32034828	Eh
One Electron Energy	-2823.85519385	Eh
Two Electron Energy	1145.53484556	Eh
Potential Energy	-1710.75642440	Eh
Kinetic Energy	852.77268898	Eh
Virial Ratio	2.00611071

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.19354	-16.95947	1.23408
y	4.21580	-4.60409	-0.38829
z	-6.15474	4.61440	-1.54033
μ [Debye]			5.11296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98373541	Eh
Dispersion correction	-0.0106762	Eh
Final Single Point Energy	-857.90154323	Eh
Nuclear Repulsion	820.33661287	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF33_orca
O	0.662775	2.031709	0.301501
H	0.252654	2.141276	1.195503
H	1.743871	1.336801	0.277132
H	-1.642270	1.865350	2.183234
O	2.849683	0.227835	-2.421677
H	3.635460	-0.214143	-2.748577
O	-1.008798	0.265592	-0.830243
H	0.002100	1.494781	-0.200235
H	2.111207	-0.403734	-2.519221
H	-1.643410	0.635634	-1.451486
O	-0.779121	2.033182	2.579826
H	-0.562234	1.191601	2.990718
O	1.772753	-1.724775	0.604521
H	1.493537	-1.947907	-0.298371
H	0.933517	-1.606979	1.071845
O	2.641489	0.664613	0.152902
H	2.373045	-0.274938	0.428720
H	2.843425	0.598502	-0.826136
O	0.697621	-1.437475	-2.036176
H	0.019833	-0.831918	-1.650023
H	0.210995	-2.114067	-2.511853
B	-1.741101	-0.439367	0.270422
F	-2.709735	0.410438	0.802081
F	-2.296590	-1.605520	-0.205945
F	-0.778677	-0.724152	1.267224

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	H2	0.989668
O1	H3	1.285402
O1	H8	0.988191
H3	O16	1.128268
H4	O11	0.964613
O5	H6	0.958986
O5	H9	0.976597
O7	B22	1.498232
O7	H10	0.962084
O11	H12	0.961317
O13	H15	0.967773
O13	H14	0.971063
O16	H18	1.001830
O16	H17	1.015329
O19	H20	0.987527
O19	H21	0.959609
B22	F23	1.393945
B22	F24	1.376738
B22	F25	1.414559

Total SCF energy

	Value	Units
Total Energy	-857.98374677	Eh
Nuclear Repulsion	820.32515125	Eh
Electronic Energy	-1678.30889802	Eh
One Electron Energy	-2823.82987443	Eh
Two Electron Energy	1145.52097641	Eh
Potential Energy	-1710.75651644	Eh
Kinetic Energy	852.77276966	Eh
Virial Ratio	2.00611063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.19574	-16.96116	1.23458
y	4.21358	-4.60214	-0.38856
z	-6.15561	4.61462	-1.54099
μ [Debye]			5.11516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98374677	Eh
Dispersion correction	-0.01067613	Eh
Final Single Point Energy	-857.90155085	Eh
Nuclear Repulsion	820.32515125	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF33_orca
O	0.662755	2.031713	0.301507
H	0.252837	2.140859	1.195644
H	1.744094	1.337221	0.276718
H	-1.642471	1.865005	2.183691
O	2.849759	0.227771	-2.421607
H	3.635300	-0.214471	-2.748710
O	-1.008821	0.265695	-0.830292
H	0.002134	1.494756	-0.200269
H	2.110931	-0.403357	-2.519406
H	-1.643411	0.635412	-1.451745
O	-0.779049	2.032990	2.579598
H	-0.562132	1.191731	2.991163
O	1.772741	-1.724712	0.604530
H	1.493511	-1.948176	-0.298274
H	0.933499	-1.606933	1.071872
O	2.641507	0.664668	0.152893
H	2.372721	-0.274728	0.428877
H	2.843687	0.598270	-0.826073
O	0.697697	-1.437625	-2.035893
H	0.019949	-0.831773	-1.650103
H	0.211050	-2.113914	-2.511987
B	-1.741145	-0.439245	0.270366
F	-2.710081	0.410437	0.801728
F	-2.296276	-1.605607	-0.205864
F	-0.778762	-0.723650	1.267319

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	H2	0.989660
O1	H3	1.285390
O1	H8	0.988191
H3	O16	1.128278
H4	O11	0.964603
O5	H6	0.958983
O5	H9	0.976603
O7	B22	1.498228
O7	H10	0.962081
O11	H12	0.961330
O13	H15	0.967785
O13	H14	0.971062
O16	H18	1.001828
O16	H17	1.015322
O19	H20	0.987539
O19	H21	0.959613
B22	F23	1.393966
B22	F24	1.376723
B22	F25	1.414561

Total SCF energy

	Value	Units
Total Energy	-857.98374289	Eh
Nuclear Repulsion	820.33280521	Eh
Electronic Energy	-1678.31654810	Eh
One Electron Energy	-2823.84734273	Eh
Two Electron Energy	1145.53079464	Eh
Potential Energy	-1710.75651891	Eh
Kinetic Energy	852.77277602	Eh
Virial Ratio	2.00611062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.19585	-16.96154	1.23430
y	4.21247	-4.60111	-0.38863
z	-6.15514	4.61425	-1.54089
μ [Debye]			5.11456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98374289	Eh
Dispersion correction	-0.0106761	Eh
Final Single Point Energy	-857.9015474	Eh
Nuclear Repulsion	820.33280521	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF33_orca
O	0.662728	2.031665	0.301591
H	0.252778	2.140929	1.195705
H	1.743893	1.337010	0.276976
H	-1.642380	1.864756	2.183678
O	2.849674	0.227821	-2.421720
H	3.635394	-0.214214	-2.748677
O	-1.008843	0.265775	-0.830406
H	0.002086	1.494770	-0.200214
H	2.111103	-0.403625	-2.519368
H	-1.643400	0.635368	-1.451961
O	-0.779022	2.032784	2.579698
H	-0.561993	1.191430	2.991027
O	1.772824	-1.724675	0.604455
H	1.493395	-1.948267	-0.298252
H	0.933677	-1.606762	1.071948
O	2.641502	0.664741	0.152826
H	2.373018	-0.274755	0.428731
H	2.843486	0.598551	-0.826194
O	0.697721	-1.437595	-2.035967
H	0.019820	-0.832142	-1.649795
H	0.211225	-2.114233	-2.511723
B	-1.741236	-0.439007	0.270306
F	-2.710076	0.410833	0.801652
F	-2.296528	-1.605317	-0.205830
F	-0.778828	-0.723504	1.267198

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	H2	0.989665
O1	H3	1.285328
O1	H8	0.988186
H3	O16	1.128300
H4	O11	0.964600
O5	H6	0.958985
O5	H9	0.976599
O7	B22	1.498227
O7	H10	0.962077
O11	H12	0.961337
O13	H15	0.967792
O13	H14	0.971058
O16	H18	1.001828
O16	H17	1.015313
O19	H20	0.987548
O19	H21	0.959615
B22	F23	1.393990
B22	F24	1.376711
B22	F25	1.414553

Total SCF energy

	Value	Units
Total Energy	-857.98374568	Eh
Nuclear Repulsion	820.33416904	Eh
Electronic Energy	-1678.31791472	Eh
One Electron Energy	-2823.84941767	Eh
Two Electron Energy	1145.53150295	Eh
Potential Energy	-1710.75646446	Eh
Kinetic Energy	852.77271878	Eh
Virial Ratio	2.00611069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.19691	-16.96226	1.23465
y	4.20962	-4.59934	-0.38971
z	-6.15412	4.61398	-1.54014
μ [Debye]			5.11417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98374568	Eh
Dispersion correction	-0.01067616	Eh
Final Single Point Energy	-857.901547	Eh
Nuclear Repulsion	820.33416904	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF33_orca
O	0.662472	2.031588	0.301669
H	0.252552	2.140633	1.195849
H	1.743712	1.337273	0.276872
H	-1.642115	1.864553	2.183590
O	2.849512	0.227842	-2.421841
H	3.635314	-0.214084	-2.748752
O	-1.008813	0.265566	-0.830669
H	0.001937	1.494655	-0.200237
H	2.111082	-0.403792	-2.519316
H	-1.643242	0.635263	-1.452291
O	-0.778883	2.032293	2.580031
H	-0.562016	1.190630	2.990816
O	1.773174	-1.724537	0.604699
H	1.494032	-1.948055	-0.298117
H	0.933882	-1.606861	1.071974
O	2.641449	0.665050	0.152722
H	2.373083	-0.274404	0.428807
H	2.843376	0.598725	-0.826295
O	0.697887	-1.438170	-2.035508
H	0.020104	-0.832097	-1.650076
H	0.211319	-2.114656	-2.511405
B	-1.741456	-0.438655	0.270215
F	-2.709524	0.411993	0.801805
F	-2.297802	-1.604526	-0.205721
F	-0.779021	-0.723890	1.266857

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	H2	0.989688
O1	H3	1.285211
O1	H8	0.988187
H3	O16	1.128374
H4	O11	0.964610
O5	H6	0.958986
O5	H9	0.976597
O7	B22	1.498212
O7	H10	0.962076
O11	H12	0.961339
O13	H15	0.967783
O13	H14	0.971060
O16	H18	1.001822
O16	H17	1.015292
O19	H20	0.987559
O19	H21	0.959614
B22	F23	1.394039
B22	F24	1.376696
B22	F25	1.414544

Total SCF energy

	Value	Units
Total Energy	-857.98375542	Eh
Nuclear Repulsion	820.33004461	Eh
Electronic Energy	-1678.31380003	Eh
One Electron Energy	-2823.84052053	Eh
Two Electron Energy	1145.52672049	Eh
Potential Energy	-1710.75645195	Eh
Kinetic Energy	852.77269653	Eh
Virial Ratio	2.00611072

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.19956	-16.96429	1.23527
y	4.20601	-4.59582	-0.38982
z	-6.15476	4.61301	-1.54175
μ [Debye]			5.11833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98375542	Eh
Dispersion correction	-0.01067612	Eh
Final Single Point Energy	-857.90155211	Eh
Nuclear Repulsion	820.33004461	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF33_orca
O	0.662500	2.031599	0.301612
H	0.252537	2.140558	1.195784
H	1.743770	1.337347	0.276755
H	-1.642199	1.864466	2.183821
O	2.849654	0.227867	-2.421771
H	3.635245	-0.214363	-2.748769
O	-1.008790	0.265623	-0.830668
H	0.001961	1.494734	-0.200371
H	2.110892	-0.403340	-2.519508
H	-1.643201	0.635288	-1.452336
O	-0.778801	2.032247	2.579897
H	-0.562004	1.190793	2.991130
O	1.773140	-1.724587	0.604719
H	1.493980	-1.947814	-0.298170
H	0.933867	-1.606909	1.072001
O	2.641462	0.665003	0.152770
H	2.372975	-0.274420	0.428836
H	2.843537	0.598608	-0.826208
O	0.697882	-1.437958	-2.035805
H	0.019956	-0.832574	-1.649585
H	0.211434	-2.114720	-2.511425
B	-1.741437	-0.438668	0.270171
F	-2.709616	0.411917	0.801645
F	-2.297645	-1.604601	-0.205779
F	-0.779083	-0.723761	1.266935

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	H2	0.989689
O1	H3	1.285204
O1	H8	0.988192
H3	O16	1.128393
H4	O11	0.964615
O5	H6	0.958983
O5	H9	0.976598
O7	B22	1.498214
O7	H10	0.962081
O11	H12	0.961332
O13	H15	0.967771
O13	H14	0.971066
O16	H18	1.001819
O16	H17	1.015290
O19	H20	0.987542
O19	H21	0.959611
B22	F23	1.394034
B22	F24	1.376697
B22	F25	1.414546

Total SCF energy

	Value	Units
Total Energy	-857.98374689	Eh
Nuclear Repulsion	820.32836468	Eh
Electronic Energy	-1678.31211157	Eh
One Electron Energy	-2823.83728702	Eh
Two Electron Energy	1145.52517545	Eh
Potential Energy	-1710.75637296	Eh
Kinetic Energy	852.77262606	Eh
Virial Ratio	2.00611080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.19909	-16.96444	1.23465
y	4.20583	-4.59588	-0.39005
z	-6.15369	4.61309	-1.54060
μ [Debye]			5.11524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98374689	Eh
Dispersion correction	-0.01067603	Eh
Final Single Point Energy	-857.90154605	Eh
Nuclear Repulsion	820.32836468	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF33_orca
O	0.662453	2.031567	0.301670
H	0.252496	2.140479	1.195856
H	1.743614	1.337249	0.276870
H	-1.642201	1.864171	2.183981
O	2.849488	0.227883	-2.421878
H	3.635312	-0.213996	-2.748798
O	-1.008791	0.265630	-0.830783
H	0.001895	1.494758	-0.200354
H	2.111105	-0.403792	-2.519367
H	-1.643158	0.635194	-1.452557
O	-0.778780	2.032090	2.579947
H	-0.561797	1.190664	2.991144
O	1.773182	-1.724508	0.604708
H	1.493840	-1.948145	-0.298026
H	0.934004	-1.606762	1.072139
O	2.641462	0.665092	0.152677
H	2.373210	-0.274399	0.428708
H	2.843393	0.598806	-0.826331
O	0.697912	-1.438159	-2.035537
H	0.020018	-0.832440	-1.649795
H	0.211458	-2.114772	-2.511366
B	-1.741506	-0.438501	0.270111
F	-2.709598	0.412258	0.801496
F	-2.297837	-1.604420	-0.205716
F	-0.779163	-0.723610	1.266875

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	H2	0.989694
O1	H3	1.285147
O1	H8	0.988195
H3	O16	1.128428
H4	O11	0.964615
O5	H6	0.958985
O5	H9	0.976589
O7	B22	1.498212
O7	H10	0.962082
O11	H12	0.961334
O13	H15	0.967768
O13	H14	0.971069
O16	H18	1.001812
O16	H17	1.015281
O19	H20	0.987539
O19	H21	0.959612
B22	F23	1.394046
B22	F24	1.376693
B22	F25	1.414542

Total SCF energy

	Value	Units
Total Energy	-857.98375592	Eh
Nuclear Repulsion	820.33263573	Eh
Electronic Energy	-1678.31639165	Eh
One Electron Energy	-2823.84664323	Eh
Two Electron Energy	1145.53025158	Eh
Potential Energy	-1710.75651521	Eh
Kinetic Energy	852.77275929	Eh
Virial Ratio	2.00611065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.20015	-16.96493	1.23522
y	4.20393	-4.59436	-0.39043
z	-6.15324	4.61261	-1.54063
μ [Debye]			5.11637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98375592	Eh
Dispersion correction	-0.01067602	Eh
Final Single Point Energy	-857.90155326	Eh
Nuclear Repulsion	820.33263573	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF33_orca
O	0.662140	2.031472	0.301816
H	0.252307	2.139933	1.196143
H	1.743385	1.337649	0.276695
H	-1.641930	1.863703	2.184040
O	2.849463	0.227971	-2.422003
H	3.635244	-0.214024	-2.748867
O	-1.008758	0.265428	-0.831162
H	0.001709	1.494624	-0.200336
H	2.110997	-0.403591	-2.519563
H	-1.642944	0.634889	-1.453180
O	-0.778616	2.031457	2.580326
H	-0.561651	1.189770	2.991004
O	1.773525	-1.724340	0.604793
H	1.494226	-1.948109	-0.297921
H	0.934329	-1.606788	1.072225
O	2.641384	0.665474	0.152571
H	2.373233	-0.273948	0.428820
H	2.843292	0.599011	-0.826416
O	0.698166	-1.438471	-2.035365
H	0.020083	-0.832924	-1.649679
H	0.211931	-2.115529	-2.510789
B	-1.741789	-0.437935	0.269995
F	-2.709084	0.413781	0.801449
F	-2.299212	-1.603469	-0.205444
F	-0.779425	-0.723698	1.266519

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	H2	0.989721
O1	H3	1.284956
O1	H8	0.988196
H3	O16	1.128551
H4	O11	0.964622
O5	H6	0.958985
O5	H9	0.976586
O7	B22	1.498199
O7	H10	0.962081
O11	H12	0.961336
O13	H15	0.967761
O13	H14	0.971068
O16	H18	1.001798
O16	H17	1.015250
O19	H20	0.987541
O19	H21	0.959615
B22	F23	1.394103
B22	F24	1.376674
B22	F25	1.414519

Total SCF energy

	Value	Units
Total Energy	-857.98375691	Eh
Nuclear Repulsion	820.32981532	Eh
Electronic Energy	-1678.31357223	Eh
One Electron Energy	-2823.83996771	Eh
Two Electron Energy	1145.52639548	Eh
Potential Energy	-1710.75639066	Eh
Kinetic Energy	852.77263375	Eh
Virial Ratio	2.00611080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.20323	-16.96758	1.23566
y	4.19711	-4.58925	-0.39215
z	-6.15292	4.61189	-1.54103
μ [Debye]			5.11868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98375691	Eh
Dispersion correction	-0.01067597	Eh
Final Single Point Energy	-857.90154814	Eh
Nuclear Repulsion	820.32981532	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF33_orca
O	0.662251	2.031472	0.301709
H	0.252244	2.140347	1.195908
H	1.743325	1.337345	0.276916
H	-1.641847	1.863984	2.183952
O	2.849443	0.227926	-2.421962
H	3.635219	-0.214047	-2.748865
O	-1.008812	0.265547	-0.831054
H	0.001759	1.494684	-0.200416
H	2.111005	-0.403692	-2.519393
H	-1.643070	0.635019	-1.452986
O	-0.778501	2.031598	2.580227
H	-0.561765	1.189952	2.991108
O	1.773482	-1.724522	0.604930
H	1.494409	-1.947712	-0.297994
H	0.934173	-1.606854	1.072129
O	2.641385	0.665302	0.152656
H	2.373310	-0.274184	0.428775
H	2.843261	0.598988	-0.826356
O	0.698050	-1.438533	-2.035356
H	0.020176	-0.832744	-1.649654
H	0.211592	-2.115195	-2.511109
B	-1.741711	-0.438110	0.270005
F	-2.709346	0.413191	0.801478
F	-2.298670	-1.603806	-0.205594
F	-0.779355	-0.723620	1.266616

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	H2	0.989723
O1	H3	1.284970
O1	H8	0.988191
H3	O16	1.128536
H4	O11	0.964622
O5	H6	0.958984
O5	H9	0.976588
O7	B22	1.498201
O7	H10	0.962077
O11	H12	0.961335
O13	H15	0.967760
O13	H14	0.971065
O16	H18	1.001806
O16	H17	1.015254
O19	H20	0.987552
O19	H21	0.959611
B22	F23	1.394093
B22	F24	1.376679
B22	F25	1.414524

Total SCF energy

	Value	Units
Total Energy	-857.98375642	Eh
Nuclear Repulsion	820.32752679	Eh
Electronic Energy	-1678.31128320	Eh
One Electron Energy	-2823.83527176	Eh
Two Electron Energy	1145.52398856	Eh
Potential Energy	-1710.75637018	Eh
Kinetic Energy	852.77261376	Eh
Virial Ratio	2.00611082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.20211	-16.96697	1.23514
y	4.20018	-4.59059	-0.39041
z	-6.15317	4.61185	-1.54132
μ [Debye]			5.11758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98375642	Eh
Dispersion correction	-0.010676	Eh
Final Single Point Energy	-857.90155122	Eh
Nuclear Repulsion	820.32752679	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF33_orca
O	0.662251	2.031472	0.301709
H	0.252244	2.140347	1.195908
H	1.743325	1.337345	0.276916
H	-1.641847	1.863984	2.183952
O	2.849443	0.227926	-2.421962
H	3.635219	-0.214047	-2.748865
O	-1.008812	0.265547	-0.831054
H	0.001759	1.494684	-0.200416
H	2.111005	-0.403692	-2.519393
H	-1.643070	0.635019	-1.452986
O	-0.778501	2.031598	2.580227
H	-0.561765	1.189952	2.991108
O	1.773482	-1.724522	0.604930
H	1.494409	-1.947712	-0.297994
H	0.934173	-1.606854	1.072129
O	2.641385	0.665302	0.152656
H	2.373310	-0.274184	0.428775
H	2.843261	0.598988	-0.826356
O	0.698050	-1.438533	-2.035356
H	0.020176	-0.832744	-1.649654
H	0.211592	-2.115195	-2.511109
B	-1.741711	-0.438110	0.270005
F	-2.709346	0.413191	0.801478
F	-2.298670	-1.603806	-0.205594
F	-0.779355	-0.723620	1.266616

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	H2	0.989723
O1	H3	1.284970
O1	H8	0.988191
H3	O16	1.128536
H4	O11	0.964622
O5	H6	0.958984
O5	H9	0.976588
O7	B22	1.498201
O7	H10	0.962077
O11	H12	0.961335
O13	H15	0.967760
O13	H14	0.971065
O16	H18	1.001806
O16	H17	1.015254
O19	H20	0.987552
O19	H21	0.959611
B22	F23	1.394093
B22	F24	1.376679
B22	F25	1.414524

Total SCF energy

	Value	Units
Total Energy	-857.98375461	Eh
Nuclear Repulsion	820.32752679	Eh
Electronic Energy	-1678.31128140	Eh
One Electron Energy	-2823.83525090	Eh
Two Electron Energy	1145.52396950	Eh
Potential Energy	-1710.75634238	Eh
Kinetic Energy	852.77258777	Eh
Virial Ratio	2.00611085

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.20211	-16.96695	1.23516
y	4.20018	-4.59065	-0.39048
z	-6.15317	4.61188	-1.54129
μ [Debye]			5.11757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98375461	Eh
Dispersion correction	-0.010676	Eh
Final Single Point Energy	-857.90154941	Eh
Nuclear Repulsion	820.32752679	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/gas CONF33_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496557
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 )
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

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