/9H2O/9Agua-BF3/water CONF272

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF272_orca
B	0.575131	-1.582486	0.454288
F	0.090270	-2.035217	1.694320
F	1.735267	-2.253036	0.114542
F	-0.425490	-1.770796	-0.512897
O	0.907277	-0.123186	0.574906
H	0.120107	0.540346	0.480450
H	1.721918	0.217935	-0.000686
H	-1.386358	-1.060368	2.785906
H	0.839628	1.977082	-2.667067
H	-1.451979	1.225944	3.185399
O	2.797645	0.749506	-0.763217
H	2.382872	1.056848	-1.628555
O	-0.982806	1.526356	0.363882
H	-1.800512	0.970533	0.290298
H	3.388776	0.021351	-1.000558
H	-1.011315	1.900085	1.278525
O	1.603303	1.443686	-2.982291
H	1.238417	0.552489	-3.156598
O	-2.137673	-0.509317	3.041033
H	-2.592524	-0.996428	3.736724
O	-1.052748	2.099863	3.015268
H	-0.126489	1.988731	3.255447
O	-3.125074	-0.108398	0.448306
H	-2.862380	-0.889275	-0.054568
H	-2.926306	-0.340445	1.377944
O	-0.469903	2.938597	-1.995971
H	-0.660780	2.500764	-1.138204
H	-0.075411	3.792699	-1.753685
O	0.795081	-1.213319	-3.226883
H	0.068192	-1.297913	-2.590571
H	1.547324	-1.609079	-2.761784

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	F3	1.382382
B1	O5	1.501475
B1	F2	1.406320
B1	F4	1.404333
O5	H7	1.054187
O5	H6	1.033844
H8	O19	0.966034
H9	O17	0.983401
H10	O21	0.975738
O11	H15	0.967459
O11	H12	1.007624
O13	H14	0.991462
O13	H16	0.988462
O17	H18	0.978651
O19	H20	0.963407
O21	H22	0.963323
O23	H25	0.978561
O23	H24	0.965225
O26	H28	0.971502
O26	H27	0.981782
O29	H31	0.968923
O29	H30	0.969751

Solvation input


CPCM Dielectric	-0.08422760Eh
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	-1010.60048057	Eh
Nuclear Repulsion	1070.89075893	Eh
Electronic Energy	-2081.49123951	Eh
One Electron Energy	-3533.40694644	Eh
Two Electron Energy	1451.91570693	Eh
Potential Energy	-2014.80955266	Eh
Kinetic Energy	1004.20907209	Eh
Virial Ratio	2.00636462

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.27198	4.95890	-0.31308
y	17.55622	-17.64803	-0.09181
z	-2.18566	4.65921	2.47355
μ [Debye]			6.34171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60048057	Eh
Dispersion correction	-0.01305853	Eh
Final Single Point Energy	-1010.50853112	Eh
CPCM Dielectric	-0.0842276	Eh
Nuclear Repulsion	1070.89075893	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF272_orca
B	0.572757	-1.581094	0.456991
F	0.102863	-2.029576	1.700187
F	1.725074	-2.260003	0.105758
F	-0.434720	-1.773493	-0.497876
O	0.908675	-0.126950	0.573176
H	0.121307	0.537527	0.481176
H	1.720212	0.218167	-0.005001
H	-1.387117	-1.058481	2.787529
H	0.839775	1.974330	-2.660460
H	-1.453759	1.228645	3.189812
O	2.798546	0.753129	-0.762134
H	2.388364	1.053808	-1.629016
O	-0.982099	1.525902	0.362456
H	-1.800263	0.971346	0.289856
H	3.382632	0.021418	-0.994804
H	-1.013658	1.895926	1.278286
O	1.603059	1.442220	-2.978089
H	1.239707	0.552568	-3.161490
O	-2.138170	-0.506763	3.039291
H	-2.590748	-0.992793	3.736494
O	-1.054803	2.100295	3.012592
H	-0.129947	1.990765	3.257042
O	-3.128890	-0.108177	0.447580
H	-2.855729	-0.886702	-0.049510
H	-2.930670	-0.333317	1.377059
O	-0.471025	2.937542	-1.992642
H	-0.669263	2.500627	-1.141295
H	-0.072889	3.779310	-1.745807
O	0.790970	-1.215211	-3.238278
H	0.087871	-1.299537	-2.583404
H	1.555268	-1.597835	-2.791749

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	F3	1.382793
B1	O5	1.496955
B1	F2	1.402666
B1	F4	1.401356
O5	H7	1.054508
O5	H6	1.034380
H8	O19	0.965328
H9	O17	0.983174
H10	O21	0.974857
O11	H15	0.964724
O11	H12	1.005058
O13	H14	0.991058
O13	H16	0.988260
O17	H18	0.978336
O19	H20	0.962883
O21	H22	0.962866
O23	H25	0.976683
O23	H24	0.963232
O26	H28	0.963334
O26	H27	0.977233
O29	H31	0.964334
O29	H30	0.964530

Solvation input


CPCM Dielectric	-0.08454560Eh
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	-1010.60082198	Eh
Nuclear Repulsion	1071.12660484	Eh
Electronic Energy	-2081.72742681	Eh
One Electron Energy	-3533.81020424	Eh
Two Electron Energy	1452.08277743	Eh
Potential Energy	-2014.89929348	Eh
Kinetic Energy	1004.29847150	Eh
Virial Ratio	2.00627538

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.23083	4.95357	-0.27726
y	17.56809	-17.63784	-0.06974
z	-2.20713	4.69167	2.48454
μ [Debye]			6.35687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60082198	Eh
Dispersion correction	-0.01305798	Eh
Final Single Point Energy	-1010.50903393	Eh
CPCM Dielectric	-0.0845456	Eh
Nuclear Repulsion	1071.12660484	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF272_orca
B	0.568916	-1.581320	0.459891
F	0.107173	-2.025357	1.704862
F	1.716099	-2.267736	0.101210
F	-0.441703	-1.772214	-0.489024
O	0.909347	-0.131764	0.571505
H	0.123806	0.534585	0.476536
H	1.723182	0.217257	-0.001555
H	-1.386946	-1.055082	2.789445
H	0.840500	1.974018	-2.657504
H	-1.456370	1.232095	3.191687
O	2.799141	0.754874	-0.760728
H	2.387774	1.056052	-1.625521
O	-0.981464	1.524069	0.363296
H	-1.800747	0.972092	0.291386
H	3.376449	0.019369	-0.995665
H	-1.014256	1.891253	1.280418
O	1.602535	1.441822	-2.977103
H	1.238669	0.554240	-3.166176
O	-2.138600	-0.503719	3.039463
H	-2.588169	-0.989744	3.738428
O	-1.058123	2.103012	3.011257
H	-0.134067	1.995031	3.258984
O	-3.134097	-0.108435	0.447658
H	-2.847463	-0.884212	-0.045268
H	-2.936668	-0.328048	1.377700
O	-0.473874	2.936348	-1.990352
H	-0.675220	2.496266	-1.143682
H	-0.068287	3.770102	-1.738110
O	0.788072	-1.215298	-3.249054
H	0.108219	-1.304531	-2.571644
H	1.569289	-1.591357	-2.828528

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	F3	1.384142
B1	O5	1.493172
B1	F2	1.400117
B1	F4	1.399368
O5	H7	1.054771
O5	H6	1.034464
H8	O19	0.965139
H9	O17	0.982890
H10	O21	0.974501
O11	H15	0.964079
O11	H12	1.003891
O13	H14	0.990492
O13	H16	0.988439
O17	H18	0.977726
O19	H20	0.962748
O21	H22	0.962761
O23	H25	0.975800
O23	H24	0.962790
O26	H28	0.960871
O26	H27	0.975224
O29	H31	0.963619
O29	H30	0.963871

Solvation input


CPCM Dielectric	-0.08483163Eh
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	-1010.60092801	Eh
Nuclear Repulsion	1071.03732924	Eh
Electronic Energy	-2081.63825726	Eh
One Electron Energy	-3533.58313653	Eh
Two Electron Energy	1451.94487927	Eh
Potential Energy	-2014.92230338	Eh
Kinetic Energy	1004.32137537	Eh
Virial Ratio	2.00625253

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.16428	4.94018	-0.22410
y	17.57714	-17.63583	-0.05869
z	-2.22542	4.71997	2.49455
μ [Debye]			6.36792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60092801	Eh
Dispersion correction	-0.01305351	Eh
Final Single Point Energy	-1010.50917806	Eh
CPCM Dielectric	-0.08483163	Eh
Nuclear Repulsion	1071.03732924	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF272_orca
B	0.565280	-1.583242	0.460482
F	0.108707	-2.025986	1.706810
F	1.709983	-2.273551	0.097037
F	-0.448526	-1.773030	-0.484829
O	0.908565	-0.135714	0.569125
H	0.123455	0.531027	0.476492
H	1.721099	0.215837	-0.004451
H	-1.386877	-1.051023	2.791420
H	0.837714	1.974244	-2.656901
H	-1.458674	1.235434	3.192832
O	2.798409	0.755499	-0.759755
H	2.387519	1.055141	-1.625135
O	-0.980516	1.522520	0.363878
H	-1.800766	0.972660	0.292782
H	3.374102	0.018295	-0.994232
H	-1.012614	1.889160	1.281557
O	1.601066	1.444782	-2.977125
H	1.239507	0.557054	-3.168480
O	-2.138805	-0.500310	3.042275
H	-2.585905	-0.987090	3.742369
O	-1.061065	2.106150	3.009687
H	-0.137778	2.000622	3.261602
O	-3.137503	-0.108747	0.449178
H	-2.842541	-0.882519	-0.042163
H	-2.940583	-0.326481	1.379630
O	-0.476460	2.937063	-1.988922
H	-0.678845	2.493281	-1.144435
H	-0.064027	3.766679	-1.732038
O	0.791276	-1.214220	-3.255564
H	0.125399	-1.308885	-2.564937
H	1.582268	-1.590886	-2.854263

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	F3	1.385267
B1	O5	1.491638
B1	F2	1.399219
B1	F4	1.399084
O5	H7	1.054888
O5	H6	1.034177
H8	O19	0.965199
H9	O17	0.982639
H10	O21	0.974567
O11	H15	0.964299
O11	H12	1.003742
O13	H14	0.990056
O13	H16	0.988731
O17	H18	0.977447
O19	H20	0.962800
O21	H22	0.962838
O23	H25	0.975667
O23	H24	0.962882
O26	H28	0.961433
O26	H27	0.975223
O29	H31	0.963633
O29	H30	0.964012

Solvation input


CPCM Dielectric	-0.08512560Eh
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	-1010.60091934	Eh
Nuclear Repulsion	1070.72651828	Eh
Electronic Energy	-2081.32743761	Eh
One Electron Energy	-3532.95199495	Eh
Two Electron Energy	1451.62455733	Eh
Potential Energy	-2014.92547550	Eh
Kinetic Energy	1004.32455617	Eh
Virial Ratio	2.00624934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.10859	4.92246	-0.18613
y	17.59176	-17.65246	-0.06070
z	-2.22671	4.72910	2.50240
μ [Debye]			6.38002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60091934	Eh
Dispersion correction	-0.01304732	Eh
Final Single Point Energy	-1010.50923071	Eh
CPCM Dielectric	-0.0851256	Eh
Nuclear Repulsion	1070.72651828	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF272_orca
B	0.553647	-1.591091	0.457382
F	0.103812	-2.030406	1.705489
F	1.693083	-2.291483	0.087064
F	-0.465322	-1.776732	-0.483488
O	0.904725	-0.148032	0.561466
H	0.122402	0.521452	0.472061
H	1.719418	0.209107	-0.006405
H	-1.386397	-1.037518	2.798173
H	0.830647	1.977243	-2.656998
H	-1.465438	1.246108	3.195273
O	2.794921	0.754141	-0.758473
H	2.382791	1.058400	-1.621273
O	-0.979274	1.518314	0.366929
H	-1.802476	0.974569	0.297319
H	3.364999	0.013584	-0.998594
H	-1.009633	1.885488	1.285330
O	1.596549	1.452559	-2.978172
H	1.238457	0.565330	-3.176082
O	-2.139409	-0.489469	3.052132
H	-2.578152	-0.977468	3.756968
O	-1.070025	2.116599	3.004734
H	-0.149183	2.019425	3.269758
O	-3.146989	-0.112080	0.453355
H	-2.824681	-0.880373	-0.030932
H	-2.952173	-0.321128	1.386182
O	-0.483424	2.940140	-1.982939
H	-0.687864	2.486234	-1.143621
H	-0.050837	3.757426	-1.713457
O	0.801586	-1.212547	-3.269511
H	0.181837	-1.323741	-2.535434
H	1.624447	-1.589993	-2.929962

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	F3	1.387804
B1	O5	1.488794
B1	F2	1.397541
B1	F4	1.399284
O5	H7	1.055344
O5	H6	1.033553
H8	O19	0.965339
H9	O17	0.982371
H10	O21	0.974890
O11	H15	0.964921
O11	H12	1.003418
O13	H14	0.989023
O13	H16	0.989545
O17	H18	0.977023
O19	H20	0.963033
O21	H22	0.963136
O23	H25	0.975613
O23	H24	0.963686
O26	H28	0.963176
O26	H27	0.975849
O29	H31	0.966881
O29	H30	0.967120

Solvation input


CPCM Dielectric	-0.08572482Eh
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	-1010.60087215	Eh
Nuclear Repulsion	1069.79453126	Eh
Electronic Energy	-2080.39540342	Eh
One Electron Energy	-3531.06813436	Eh
Two Electron Energy	1450.67273095	Eh
Potential Energy	-2014.89907041	Eh
Kinetic Energy	1004.29819826	Eh
Virial Ratio	2.00627570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.92282	4.86332	-0.05949
y	17.66318	-17.71397	-0.05078
z	-2.18444	4.71721	2.53276
μ [Debye]			6.44085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60087215	Eh
Dispersion correction	-0.01303116	Eh
Final Single Point Energy	-1010.50924816	Eh
CPCM Dielectric	-0.08572482	Eh
Nuclear Repulsion	1069.79453126	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF272_orca
B	0.554646	-1.591761	0.455800
F	0.100862	-2.032234	1.702973
F	1.695682	-2.289323	0.088559
F	-0.462730	-1.777641	-0.487624
O	0.903967	-0.147008	0.561665
H	0.121257	0.522302	0.473169
H	1.718323	0.208409	-0.007684
H	-1.386325	-1.038300	2.798241
H	0.830736	1.977473	-2.657475
H	-1.464322	1.245601	3.194462
O	2.793949	0.752820	-0.759670
H	2.382347	1.058119	-1.622605
O	-0.979807	1.519060	0.367147
H	-1.802519	0.974334	0.297006
H	3.366500	0.014271	-0.999863
H	-1.010157	1.887091	1.285087
O	1.596926	1.452932	-2.978602
H	1.239467	0.564714	-3.173934
O	-2.138815	-0.489882	3.052874
H	-2.578288	-0.977347	3.757550
O	-1.069032	2.116475	3.005438
H	-0.147897	2.018966	3.268796
O	-3.144407	-0.112718	0.453965
H	-2.827551	-0.882088	-0.031212
H	-2.949619	-0.323264	1.386536
O	-0.482163	2.940063	-1.982445
H	-0.684620	2.488530	-1.141152
H	-0.054424	3.760554	-1.716512
O	0.809043	-1.213228	-3.266959
H	0.173595	-1.320678	-2.551565
H	1.617454	-1.592192	-2.907691

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	F3	1.386875
B1	O5	1.490149
B1	F2	1.398348
B1	F4	1.399876
O5	H7	1.055299
O5	H6	1.033655
H8	O19	0.965319
H9	O17	0.982503
H10	O21	0.974888
O11	H15	0.964864
O11	H12	1.003634
O13	H14	0.989192
O13	H16	0.989435
O17	H18	0.977171
O19	H20	0.962978
O21	H22	0.962993
O23	H25	0.975685
O23	H24	0.963185
O26	H28	0.962749
O26	H27	0.976035
O29	H31	0.962401
O29	H30	0.962875

Solvation input


CPCM Dielectric	-0.08551516Eh
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	-1010.60083300	Eh
Nuclear Repulsion	1069.88553934	Eh
Electronic Energy	-2080.48637234	Eh
One Electron Energy	-3531.25285039	Eh
Two Electron Energy	1450.76647806	Eh
Potential Energy	-2014.91470183	Eh
Kinetic Energy	1004.31386883	Eh
Virial Ratio	2.00625996

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.95143	4.86141	-0.09002
y	17.66838	-17.71829	-0.04990
z	-2.17281	4.70109	2.52828
μ [Debye]			6.43171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.600833	Eh
Dispersion correction	-0.01303261	Eh
Final Single Point Energy	-1010.50928463	Eh
CPCM Dielectric	-0.08551516	Eh
Nuclear Repulsion	1069.88553934	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF272_orca
B	0.551128	-1.596084	0.450328
F	0.093367	-2.037369	1.696124
F	1.692353	-2.293541	0.085409
F	-0.464491	-1.780117	-0.496392
O	0.900956	-0.150993	0.558364
H	0.118738	0.519306	0.473236
H	1.715209	0.204417	-0.011437
H	-1.386723	-1.033549	2.801233
H	0.827807	1.978235	-2.656900
H	-1.465883	1.249872	3.194645
O	2.791074	0.750128	-0.760823
H	2.380635	1.057791	-1.623426
O	-0.980271	1.518447	0.368339
H	-1.803504	0.974761	0.298367
H	3.364816	0.013069	-1.002466
H	-1.009828	1.887686	1.285946
O	1.595584	1.456433	-2.978903
H	1.241130	0.566969	-3.174737
O	-2.138552	-0.485291	3.057973
H	-2.575438	-0.971935	3.764793
O	-1.071980	2.121067	3.003881
H	-0.151616	2.027210	3.271099
O	-3.144428	-0.115576	0.456210
H	-2.822938	-0.884195	-0.026668
H	-2.950812	-0.323712	1.389479
O	-0.482824	2.941453	-1.978671
H	-0.684207	2.489436	-1.137222
H	-0.053548	3.760661	-1.712549
O	0.815717	-1.212604	-3.266540
H	0.190221	-1.325762	-2.543184
H	1.630084	-1.592058	-2.921106

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	F3	1.386365
B1	O5	1.490751
B1	F2	1.398673
B1	F4	1.400582
O5	H7	1.055461
O5	H6	1.033640
H8	O19	0.965272
H9	O17	0.982570
H10	O21	0.974952
O11	H15	0.964794
O11	H12	1.003594
O13	H14	0.989042
O13	H16	0.989552
O17	H18	0.977310
O19	H20	0.962957
O21	H22	0.962956
O23	H25	0.975602
O23	H24	0.962965
O26	H28	0.962393
O26	H27	0.976172
O29	H31	0.962551
O29	H30	0.962961

Solvation input


CPCM Dielectric	-0.08558459Eh
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	-1010.60086610	Eh
Nuclear Repulsion	1069.74776294	Eh
Electronic Energy	-2080.34862904	Eh
One Electron Energy	-3530.98744305	Eh
Two Electron Energy	1450.63881402	Eh
Potential Energy	-2014.91970804	Eh
Kinetic Energy	1004.31884194	Eh
Virial Ratio	2.00625501

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.89906	4.83818	-0.06088
y	17.70462	-17.75117	-0.04655
z	-2.11705	4.66038	2.54333
μ [Debye]			6.46757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6008661	Eh
Dispersion correction	-0.01303192	Eh
Final Single Point Energy	-1010.5093041	Eh
CPCM Dielectric	-0.08558459	Eh
Nuclear Repulsion	1069.74776294	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF272_orca
B	0.551128	-1.596084	0.450328
F	0.093367	-2.037369	1.696124
F	1.692353	-2.293541	0.085409
F	-0.464491	-1.780117	-0.496392
O	0.900956	-0.150993	0.558364
H	0.118738	0.519306	0.473236
H	1.715209	0.204417	-0.011437
H	-1.386723	-1.033549	2.801233
H	0.827807	1.978235	-2.656900
H	-1.465883	1.249872	3.194645
O	2.791074	0.750128	-0.760823
H	2.380635	1.057791	-1.623426
O	-0.980271	1.518447	0.368339
H	-1.803504	0.974761	0.298367
H	3.364816	0.013069	-1.002466
H	-1.009828	1.887686	1.285946
O	1.595584	1.456433	-2.978903
H	1.241130	0.566969	-3.174737
O	-2.138552	-0.485291	3.057973
H	-2.575438	-0.971935	3.764793
O	-1.071980	2.121067	3.003881
H	-0.151616	2.027210	3.271099
O	-3.144428	-0.115576	0.456210
H	-2.822938	-0.884195	-0.026668
H	-2.950812	-0.323712	1.389479
O	-0.482824	2.941453	-1.978671
H	-0.684207	2.489436	-1.137222
H	-0.053548	3.760661	-1.712549
O	0.815717	-1.212604	-3.266540
H	0.190221	-1.325762	-2.543184
H	1.630084	-1.592058	-2.921106

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	F3	1.386365
B1	O5	1.490751
B1	F2	1.398673
B1	F4	1.400582
O5	H7	1.055461
O5	H6	1.033640
H8	O19	0.965272
H9	O17	0.982570
H10	O21	0.974952
O11	H15	0.964794
O11	H12	1.003594
O13	H14	0.989042
O13	H16	0.989552
O17	H18	0.977310
O19	H20	0.962957
O21	H22	0.962956
O23	H25	0.975602
O23	H24	0.962965
O26	H28	0.962393
O26	H27	0.976172
O29	H31	0.962551
O29	H30	0.962961

Solvation input


CPCM Dielectric	-0.08558377Eh
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	-1010.60083653	Eh
Nuclear Repulsion	1069.74776294	Eh
Electronic Energy	-2080.34859947	Eh
One Electron Energy	-3530.98611313	Eh
Two Electron Energy	1450.63751366	Eh
Potential Energy	-2014.91785819	Eh
Kinetic Energy	1004.31702166	Eh
Virial Ratio	2.00625680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.89906	4.83825	-0.06081
y	17.70462	-17.75118	-0.04656
z	-2.11705	4.66031	2.54326
μ [Debye]			6.46737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60083653	Eh
Dispersion correction	-0.01303192	Eh
Final Single Point Energy	-1010.50927453	Eh
CPCM Dielectric	-0.08558377	Eh
Nuclear Repulsion	1069.74776294	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF272_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497984
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