/9H2O/9Agua-BF3/water CONF19

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF19_orca
B	-0.169235	-0.667858	-1.250605
F	-0.920090	-1.119024	-2.329140
F	1.057550	-1.333785	-1.194318
F	0.054916	0.703801	-1.375817
O	-0.925326	-0.970012	0.003616
H	-1.777876	-0.350188	0.127131
H	-0.365721	-0.901719	0.883028
H	-1.426823	3.172950	-0.057019
H	2.861431	0.663519	0.833101
H	2.255053	-3.908641	0.828827
O	0.353201	-0.724697	2.143280
H	0.334767	0.250232	2.262164
O	-2.880290	0.521706	0.276598
H	-3.269472	0.615962	-0.621878
H	1.305937	-0.919194	1.986851
H	-2.492903	1.407242	0.490850
O	2.657290	1.563863	0.519818
H	2.235949	1.425457	-0.335654
O	-1.728492	2.900242	0.810270
H	-0.908566	2.636961	1.278236
O	2.808566	-3.378235	0.246523
H	2.196593	-3.038007	-0.415438
O	-3.812516	0.733366	-2.290018
H	-3.215834	0.107606	-2.710603
H	-3.497075	1.595786	-2.577521
O	3.009812	-1.040066	1.610069
H	3.529353	-1.182716	2.405506
H	3.032338	-1.895378	1.121401
O	0.508984	2.012814	2.080604
H	0.780162	2.490614	2.872806
H	1.319000	1.949934	1.513569

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	O5	1.495340
B1	F2	1.389450
B1	F4	1.395482
B1	F3	1.397007
O5	H6	1.061263
O5	H7	1.044599
H8	O19	0.957896
H9	O17	0.974905
H10	O21	0.962697
O11	H12	0.982324
O11	H15	0.984888
O13	H14	0.983670
O13	H16	0.990024
O17	H18	0.963596
O19	H20	0.980096
O21	H22	0.963565
O23	H25	0.962252
O23	H24	0.961508
O26	H28	0.985324
O26	H27	0.960725
O29	H31	0.990762
O29	H30	0.964061

Solvation input


CPCM Dielectric	-0.08345804Eh
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	-1010.60185352	Eh
Nuclear Repulsion	1070.86500473	Eh
Electronic Energy	-2081.46685825	Eh
One Electron Energy	-3534.76046954	Eh
Two Electron Energy	1453.29361129	Eh
Potential Energy	-2014.94018560	Eh
Kinetic Energy	1004.33833209	Eh
Virial Ratio	2.00623647

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.39679	-0.58826	1.80853
y	6.62445	-5.86055	0.76390
z	15.43846	-13.92936	1.50910
μ [Debye]			6.29409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60185352	Eh
Dispersion correction	-0.01284471	Eh
Final Single Point Energy	-1010.51160105	Eh
CPCM Dielectric	-0.08345804	Eh
Nuclear Repulsion	1070.86500473	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF19_orca
B	-0.163731	-0.656404	-1.249826
F	-0.922647	-1.090837	-2.330218
F	1.056327	-1.334041	-1.206932
F	0.072381	0.714676	-1.360658
O	-0.920549	-0.964006	0.002565
H	-1.776797	-0.348683	0.129525
H	-0.362289	-0.897393	0.883167
H	-1.426789	3.170085	-0.068824
H	2.861134	0.660483	0.834790
H	2.257317	-3.908739	0.831780
O	0.350075	-0.724576	2.148809
H	0.332539	0.250136	2.267116
O	-2.883243	0.518659	0.282729
H	-3.273744	0.608055	-0.616273
H	1.302832	-0.918870	1.993009
H	-2.495562	1.406315	0.488884
O	2.655784	1.559350	0.518822
H	2.234588	1.419411	-0.335913
O	-1.728793	2.897881	0.802950
H	-0.908373	2.633964	1.271791
O	2.810049	-3.380840	0.246060
H	2.196213	-3.047723	-0.418051
O	-3.811282	0.728102	-2.284291
H	-3.216696	0.104042	-2.713140
H	-3.496729	1.590958	-2.573208
O	3.005741	-1.042686	1.607499
H	3.529807	-1.178521	2.403271
H	3.028651	-1.899066	1.122013
O	0.507846	2.013926	2.079608
H	0.783221	2.489585	2.870394
H	1.313413	1.949228	1.508706

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	O5	1.495284
B1	F2	1.389940
B1	F4	1.395669
B1	F3	1.396271
O5	H6	1.062027
O5	H7	1.044773
H8	O19	0.961921
H9	O17	0.974662
H10	O21	0.962942
O11	H12	0.982022
O11	H15	0.984769
O13	H14	0.984219
O13	H16	0.990318
O17	H18	0.963100
O19	H20	0.981098
O21	H22	0.963745
O23	H25	0.962776
O23	H24	0.962754
O26	H28	0.984687
O26	H27	0.962470
O29	H31	0.989471
O29	H30	0.963029

Solvation input


CPCM Dielectric	-0.08347118Eh
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	-1010.60209745	Eh
Nuclear Repulsion	1071.21035499	Eh
Electronic Energy	-2081.81245245	Eh
One Electron Energy	-3535.47107054	Eh
Two Electron Energy	1453.65861809	Eh
Potential Energy	-2014.92972982	Eh
Kinetic Energy	1004.32763237	Eh
Virial Ratio	2.00624743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.35445	-0.54973	1.80473
y	6.50884	-5.77223	0.73661
z	15.42515	-13.92556	1.49958
μ [Debye]			6.25116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60209745	Eh
Dispersion correction	-0.01285483	Eh
Final Single Point Energy	-1010.51177643	Eh
CPCM Dielectric	-0.08347118	Eh
Nuclear Repulsion	1071.21035499	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF19_orca
B	-0.144540	-0.609277	-1.245100
F	-0.931823	-0.985518	-2.331664
F	1.053790	-1.325364	-1.245099
F	0.130793	0.760794	-1.306935
O	-0.902656	-0.941446	0.000304
H	-1.772304	-0.343887	0.136498
H	-0.353546	-0.883244	0.887069
H	-1.425336	3.153074	-0.108598
H	2.852830	0.643790	0.833873
H	2.261893	-3.914281	0.841366
O	0.341055	-0.723355	2.167592
H	0.327338	0.251113	2.282995
O	-2.892312	0.505526	0.298760
H	-3.281568	0.588225	-0.602776
H	1.292869	-0.919312	2.010504
H	-2.503539	1.396986	0.491064
O	2.651748	1.540791	0.510753
H	2.223253	1.398932	-0.339164
O	-1.728510	2.888344	0.771451
H	-0.907749	2.626577	1.244817
O	2.814077	-3.392521	0.248881
H	2.198181	-3.080451	-0.424382
O	-3.810750	0.706061	-2.269011
H	-3.215649	0.088863	-2.711520
H	-3.497557	1.570583	-2.557759
O	2.991684	-1.051384	1.603051
H	3.530822	-1.172448	2.394206
H	3.018016	-1.906936	1.117895
O	0.502620	2.019112	2.072588
H	0.783481	2.490352	2.862179
H	1.304126	1.942519	1.502007

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	O5	1.495362
B1	F2	1.393554
B1	F4	1.398830
B1	F3	1.395985
O5	H6	1.063914
O5	H7	1.044635
H8	O19	0.967720
H9	O17	0.974398
H10	O21	0.963421
O11	H12	0.981373
O11	H15	0.984391
O13	H14	0.985458
O13	H16	0.991376
O17	H18	0.962336
O19	H20	0.982978
O21	H22	0.964364
O23	H25	0.963776
O23	H24	0.964828
O26	H28	0.983890
O26	H27	0.965014
O29	H31	0.986834
O29	H30	0.961459

Solvation input


CPCM Dielectric	-0.08323600Eh
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	-1010.60256743	Eh
Nuclear Repulsion	1072.63410329	Eh
Electronic Energy	-2083.23667072	Eh
One Electron Energy	-3538.32145437	Eh
Two Electron Energy	1455.08478365	Eh
Potential Energy	-2014.88345056	Eh
Kinetic Energy	1004.28088313	Eh
Virial Ratio	2.00629474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.20825	-0.41918	1.78907
y	6.03277	-5.40900	0.62376
z	15.37364	-13.88542	1.48822
μ [Debye]			6.12391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60256743	Eh
Dispersion correction	-0.01290484	Eh
Final Single Point Energy	-1010.51194961	Eh
CPCM Dielectric	-0.083236	Eh
Nuclear Repulsion	1072.63410329	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF19_orca
B	-0.142296	-0.595846	-1.243366
F	-0.933168	-0.962891	-2.329984
F	1.052641	-1.315543	-1.248302
F	0.137907	0.773368	-1.300614
O	-0.897980	-0.933604	0.001303
H	-1.771445	-0.341865	0.136860
H	-0.351476	-0.875417	0.888962
H	-1.423427	3.145494	-0.116227
H	2.851140	0.637318	0.833599
H	2.262740	-3.917783	0.840630
O	0.340116	-0.722663	2.172195
H	0.327075	0.251713	2.287807
O	-2.893233	0.502603	0.300090
H	-3.284527	0.580088	-0.601053
H	1.291620	-0.919923	2.014310
H	-2.505925	1.395933	0.486853
O	2.652418	1.534801	0.509572
H	2.216697	1.392221	-0.336953
O	-1.727827	2.885777	0.762724
H	-0.908416	2.626556	1.238627
O	2.814646	-3.395815	0.248233
H	2.199879	-3.087653	-0.427379
O	-3.810915	0.698749	-2.268215
H	-3.209350	0.083851	-2.703542
H	-3.497719	1.564326	-2.553172
O	2.988411	-1.054043	1.602524
H	3.529927	-1.175039	2.390634
H	3.014836	-1.909295	1.116238
O	0.501816	2.020421	2.071613
H	0.782587	2.494095	2.860342
H	1.303990	1.942222	1.501450

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	O5	1.494771
B1	F2	1.393176
B1	F4	1.398763
B1	F3	1.394942
O5	H6	1.063707
O5	H7	1.044026
H8	O19	0.965747
H9	O17	0.974659
H10	O21	0.963320
O11	H12	0.981298
O11	H15	0.984479
O13	H14	0.985481
O13	H16	0.991426
O17	H18	0.962697
O19	H20	0.982402
O21	H22	0.964030
O23	H25	0.963595
O23	H24	0.964100
O26	H28	0.984189
O26	H27	0.963845
O29	H31	0.987261
O29	H30	0.961921

Solvation input


CPCM Dielectric	-0.08309454Eh
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	-1010.60276323	Eh
Nuclear Repulsion	1073.24344510	Eh
Electronic Energy	-2083.84620833	Eh
One Electron Energy	-3539.52494038	Eh
Two Electron Energy	1455.67873205	Eh
Potential Energy	-2014.90591027	Eh
Kinetic Energy	1004.30314705	Eh
Virial Ratio	2.00627262

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.18878	-0.40539	1.78339
y	5.89765	-5.30550	0.59215
z	15.36343	-13.86985	1.49358
μ [Debye]			6.10133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60276323	Eh
Dispersion correction	-0.01292308	Eh
Final Single Point Energy	-1010.51202501	Eh
CPCM Dielectric	-0.08309454	Eh
Nuclear Repulsion	1073.2434451	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF19_orca
B	-0.142367	-0.583016	-1.241015
F	-0.931242	-0.952409	-2.325454
F	1.054188	-1.296231	-1.241721
F	0.131982	0.785617	-1.304815
O	-0.894065	-0.923700	0.003960
H	-1.771066	-0.338085	0.136444
H	-0.350954	-0.866187	0.892650
H	-1.423299	3.136714	-0.121918
H	2.848569	0.628089	0.833253
H	2.262831	-3.924751	0.833598
O	0.341667	-0.719153	2.175875
H	0.329724	0.255093	2.293508
O	-2.893948	0.500400	0.297288
H	-3.284042	0.581121	-0.603185
H	1.292574	-0.919356	2.016817
H	-2.507243	1.392113	0.489478
O	2.652437	1.527359	0.510910
H	2.210362	1.385264	-0.333030
O	-1.727130	2.883670	0.754453
H	-0.908858	2.627468	1.230980
O	2.814185	-3.399652	0.243899
H	2.201647	-3.089720	-0.431783
O	-3.809140	0.688674	-2.269416
H	-3.200484	0.074580	-2.693419
H	-3.498144	1.555321	-2.551611
O	2.985485	-1.058941	1.601687
H	3.527827	-1.183070	2.386143
H	3.011730	-1.914084	1.113821
O	0.501205	2.023218	2.072138
H	0.778694	2.502595	2.859875
H	1.307620	1.943165	1.506271

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	O5	1.493679
B1	F2	1.390965
B1	F4	1.397317
B1	F3	1.392990
O5	H6	1.062839
O5	H7	1.043095
H8	O19	0.961442
H9	O17	0.975223
H10	O21	0.963050
O11	H12	0.981395
O11	H15	0.984685
O13	H14	0.984653
O13	H16	0.990772
O17	H18	0.963253
O19	H20	0.980962
O21	H22	0.963227
O23	H25	0.963031
O23	H24	0.962991
O26	H28	0.984871
O26	H27	0.961725
O29	H31	0.988392
O29	H30	0.962981

Solvation input


CPCM Dielectric	-0.08285696Eh
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	-1010.60294285	Eh
Nuclear Repulsion	1074.12381180	Eh
Electronic Energy	-2084.72675465	Eh
One Electron Energy	-3541.25741540	Eh
Two Electron Energy	1456.53066075	Eh
Potential Energy	-2014.93236349	Eh
Kinetic Energy	1004.32942064	Eh
Virial Ratio	2.00624648

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.19026	-0.40982	1.78044
y	5.77160	-5.20651	0.56509
z	15.35451	-13.85122	1.50329
μ [Debye]			6.09458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60294285	Eh
Dispersion correction	-0.01294423	Eh
Final Single Point Energy	-1010.51207114	Eh
CPCM Dielectric	-0.08285696	Eh
Nuclear Repulsion	1074.1238118	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF19_orca
B	-0.137916	-0.563608	-1.238080
F	-0.933794	-0.921030	-2.322059
F	1.055819	-1.281475	-1.247408
F	0.140738	0.805327	-1.293994
O	-0.887110	-0.911157	0.006129
H	-1.769007	-0.332755	0.140200
H	-0.347399	-0.857925	0.896533
H	-1.420989	3.123835	-0.136257
H	2.843668	0.617383	0.833860
H	2.263126	-3.932285	0.828068
O	0.341227	-0.715429	2.183413
H	0.331427	0.258765	2.301341
O	-2.896678	0.497683	0.299205
H	-3.288806	0.571983	-0.601189
H	1.291365	-0.918715	2.023407
H	-2.512161	1.391748	0.485507
O	2.651598	1.517736	0.511019
H	2.201702	1.376134	-0.329064
O	-1.726695	2.882731	0.742457
H	-0.910595	2.627736	1.222656
O	2.814006	-3.404277	0.240575
H	2.203409	-3.098942	-0.439127
O	-3.807401	0.674481	-2.268635
H	-3.189862	0.063732	-2.684806
H	-3.499522	1.543173	-2.547742
O	2.979162	-1.065776	1.600735
H	3.529073	-1.189044	2.380125
H	3.006289	-1.919708	1.110406
O	0.500618	2.027253	2.071785
H	0.776421	2.511747	2.857168
H	1.309039	1.942701	1.509320

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	O5	1.493365
B1	F2	1.391468
B1	F4	1.398126
B1	F3	1.392991
O5	H6	1.063140
O5	H7	1.042565
H8	O19	0.961106
H9	O17	0.975578
H10	O21	0.963021
O11	H12	0.981355
O11	H15	0.984728
O13	H14	0.984883
O13	H16	0.990916
O17	H18	0.963430
O19	H20	0.980629
O21	H22	0.963355
O23	H25	0.962972
O23	H24	0.963103
O26	H28	0.985068
O26	H27	0.961793
O29	H31	0.988464
O29	H30	0.963135

Solvation input


CPCM Dielectric	-0.08257301Eh
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	-1010.60314110	Eh
Nuclear Repulsion	1074.83067261	Eh
Electronic Energy	-2085.43381371	Eh
One Electron Energy	-3542.66054057	Eh
Two Electron Energy	1457.22672686	Eh
Potential Energy	-2014.93118938	Eh
Kinetic Energy	1004.32804828	Eh
Virial Ratio	2.00624805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.16084	-0.38381	1.77703
y	5.56883	-5.05871	0.51012
z	15.33024	-13.82946	1.50078
μ [Debye]			6.05269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6031411	Eh
Dispersion correction	-0.01296828	Eh
Final Single Point Energy	-1010.51207677	Eh
CPCM Dielectric	-0.08257301	Eh
Nuclear Repulsion	1074.83067261	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF19_orca
B	-0.136034	-0.558360	-1.236557
F	-0.932368	-0.916469	-2.320264
F	1.058734	-1.275154	-1.247428
F	0.141655	0.811288	-1.292394
O	-0.884782	-0.906024	0.007912
H	-1.768563	-0.329694	0.141439
H	-0.345137	-0.853008	0.898272
H	-1.418956	3.117213	-0.142361
H	2.841190	0.613198	0.835254
H	2.262142	-3.937045	0.821187
O	0.341142	-0.713002	2.187135
H	0.332642	0.261186	2.304748
O	-2.897996	0.498503	0.300436
H	-3.291743	0.567736	-0.600109
H	1.290984	-0.917943	2.027011
H	-2.515370	1.394390	0.482624
O	2.651839	1.514502	0.513419
H	2.197621	1.375214	-0.324589
O	-1.726781	2.885110	0.739186
H	-0.912268	2.629812	1.222251
O	2.813228	-3.405704	0.236822
H	2.204275	-3.101985	-0.445360
O	-3.807134	0.666672	-2.270304
H	-3.182037	0.059296	-2.680648
H	-3.502285	1.537125	-2.547561
O	2.975921	-1.070311	1.600710
H	3.531221	-1.193961	2.376921
H	3.002308	-1.923099	1.108306
O	0.501346	2.029889	2.073055
H	0.776587	2.518655	2.855741
H	1.309373	1.943967	1.510648

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	O5	1.493384
B1	F2	1.391693
B1	F4	1.398630
B1	F3	1.393335
O5	H6	1.063511
O5	H7	1.042482
H8	O19	0.962161
H9	O17	0.975592
H10	O21	0.963069
O11	H12	0.981299
O11	H15	0.984805
O13	H14	0.985298
O13	H16	0.991064
O17	H18	0.963313
O19	H20	0.980796
O21	H22	0.963557
O23	H25	0.963064
O23	H24	0.963345
O26	H28	0.985092
O26	H27	0.962367
O29	H31	0.988227
O29	H30	0.962937

Solvation input


CPCM Dielectric	-0.08247567Eh
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	-1010.60318757	Eh
Nuclear Repulsion	1074.86540132	Eh
Electronic Energy	-2085.46858888	Eh
One Electron Energy	-3542.71919886	Eh
Two Electron Energy	1457.25060998	Eh
Potential Energy	-2014.92254379	Eh
Kinetic Energy	1004.31935623	Eh
Virial Ratio	2.00625681

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.14472	-0.37003	1.77469
y	5.51422	-5.02163	0.49260
z	15.31385	-13.82106	1.49279
μ [Debye]			6.02604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60318757	Eh
Dispersion correction	-0.01297257	Eh
Final Single Point Energy	-1010.51208389	Eh
CPCM Dielectric	-0.08247567	Eh
Nuclear Repulsion	1074.86540132	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF19_orca
B	-0.136034	-0.558360	-1.236557
F	-0.932368	-0.916469	-2.320264
F	1.058734	-1.275154	-1.247428
F	0.141655	0.811288	-1.292394
O	-0.884782	-0.906024	0.007912
H	-1.768563	-0.329694	0.141439
H	-0.345137	-0.853008	0.898272
H	-1.418956	3.117213	-0.142361
H	2.841190	0.613198	0.835254
H	2.262142	-3.937045	0.821187
O	0.341142	-0.713002	2.187135
H	0.332642	0.261186	2.304748
O	-2.897996	0.498503	0.300436
H	-3.291743	0.567736	-0.600109
H	1.290984	-0.917943	2.027011
H	-2.515370	1.394390	0.482624
O	2.651839	1.514502	0.513419
H	2.197621	1.375214	-0.324589
O	-1.726781	2.885110	0.739186
H	-0.912268	2.629812	1.222251
O	2.813228	-3.405704	0.236822
H	2.204275	-3.101985	-0.445360
O	-3.807134	0.666672	-2.270304
H	-3.182037	0.059296	-2.680648
H	-3.502285	1.537125	-2.547561
O	2.975921	-1.070311	1.600710
H	3.531221	-1.193961	2.376921
H	3.002308	-1.923099	1.108306
O	0.501346	2.029889	2.073055
H	0.776587	2.518655	2.855741
H	1.309373	1.943967	1.510648

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	O5	1.493384
B1	F2	1.391693
B1	F4	1.398630
B1	F3	1.393335
O5	H6	1.063511
O5	H7	1.042482
H8	O19	0.962161
H9	O17	0.975592
H10	O21	0.963069
O11	H12	0.981299
O11	H15	0.984805
O13	H14	0.985298
O13	H16	0.991064
O17	H18	0.963313
O19	H20	0.980796
O21	H22	0.963557
O23	H25	0.963064
O23	H24	0.963345
O26	H28	0.985092
O26	H27	0.962367
O29	H31	0.988227
O29	H30	0.962937

Solvation input


CPCM Dielectric	-0.08247516Eh
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	-1010.60320573	Eh
Nuclear Repulsion	1074.86540132	Eh
Electronic Energy	-2085.46860704	Eh
One Electron Energy	-3542.72037942	Eh
Two Electron Energy	1457.25177238	Eh
Potential Energy	-2014.92381348	Eh
Kinetic Energy	1004.32060775	Eh
Virial Ratio	2.00625557

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.14472	-0.37013	1.77458
y	5.51422	-5.02170	0.49252
z	15.31385	-13.82108	1.49278
μ [Debye]			6.02578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60320573	Eh
Dispersion correction	-0.01297257	Eh
Final Single Point Energy	-1010.51210205	Eh
CPCM Dielectric	-0.08247516	Eh
Nuclear Repulsion	1074.86540132	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497964
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