/7H2O/7H2O-BF3/water CONF39

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF39_orca
O	0.345524	1.992428	1.083319
H	0.970775	1.227477	1.385988
H	0.531211	2.200585	0.080526
H	2.084772	-0.396784	1.003773
O	2.462849	0.810422	-2.383525
H	2.474873	0.074059	-1.735131
O	-1.996969	1.006153	1.170756
H	-0.606877	1.620940	1.141384
H	2.021616	0.445170	-3.157263
H	-2.299956	0.942432	2.083266
O	1.816244	0.078168	1.828290
H	1.212540	-0.527428	2.274038
O	0.292187	-2.765899	-0.747536
H	-0.115460	-2.509131	-1.581027
H	-0.299591	-2.397491	-0.077279
O	0.739562	2.533196	-1.334119
H	1.391702	1.896571	-1.733731
H	-0.097416	2.335236	-1.769896
O	2.412895	-1.149130	-0.480590
H	3.203729	-1.697667	-0.440099
H	1.656685	-1.774826	-0.609955
B	-2.161277	-0.238314	0.431969
F	-1.477551	-1.308943	1.073874
F	-3.510877	-0.594292	0.319990
F	-1.618696	-0.051055	-0.841547

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	H3	1.040866
O1	H8	1.023935
O1	H2	1.033294
H4	O11	0.988694
O5	H9	0.962687
O5	H6	0.981219
O7	H10	0.963606
O7	B22	1.456537
O11	H12	0.964311
O13	H14	0.962711
O13	H15	0.967042
O16	H17	0.995122
O16	H18	0.964169
O19	H20	0.963302
O19	H21	0.989992
B22	F25	1.396891
B22	F24	1.400243
B22	F23	1.423295

Solvation input


CPCM Dielectric	-0.07831319Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02457327	Eh
Nuclear Repulsion	794.12112793	Eh
Electronic Energy	-1652.14570120	Eh
One Electron Energy	-2771.57099046	Eh
Two Electron Energy	1119.42528926	Eh
Potential Energy	-1710.73647492	Eh
Kinetic Energy	852.71190165	Eh
Virial Ratio	2.00623032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.20108	-18.66109	2.53998
y	3.28654	-4.29498	-1.00844
z	-3.70199	3.13077	-0.57122
μ [Debye]			7.09647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02457327	Eh
Dispersion correction	-0.00957801	Eh
Final Single Point Energy	-857.95063534	Eh
CPCM Dielectric	-0.07831319	Eh
Nuclear Repulsion	794.12112793	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF39_orca
O	0.347201	1.990348	1.083455
H	0.970705	1.221648	1.379157
H	0.535757	2.209379	0.083456
H	2.085201	-0.398767	1.005503
O	2.460471	0.810300	-2.382819
H	2.471596	0.074495	-1.734061
O	-1.995211	1.005962	1.170711
H	-0.606500	1.620656	1.136554
H	2.020170	0.445255	-3.156841
H	-2.296455	0.941697	2.083723
O	1.815237	0.075290	1.830217
H	1.209907	-0.530182	2.273830
O	0.295181	-2.766866	-0.739591
H	-0.101458	-2.524199	-1.583501
H	-0.305657	-2.386635	-0.083447
O	0.740216	2.535050	-1.334176
H	1.390989	1.896929	-1.733785
H	-0.096930	2.339652	-1.770505
O	2.412668	-1.147692	-0.479761
H	3.203743	-1.695889	-0.441258
H	1.656143	-1.773041	-0.609166
B	-2.163173	-0.238294	0.432649
F	-1.478924	-1.308796	1.073566
F	-3.513570	-0.592383	0.324511
F	-1.624810	-0.052046	-0.842945

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	H3	1.040926
O1	H8	1.024225
O1	H2	1.033004
H4	O11	0.988819
O5	H9	0.962410
O5	H6	0.981030
O7	H10	0.963571
O7	B22	1.456406
O11	H12	0.964268
O13	H14	0.963532
O13	H15	0.967526
O16	H17	0.995184
O16	H18	0.964042
O19	H20	0.963225
O19	H21	0.990019
B22	F25	1.397019
B22	F24	1.400230
B22	F23	1.423006

Solvation input


CPCM Dielectric	-0.07838729Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02466487	Eh
Nuclear Repulsion	794.06990266	Eh
Electronic Energy	-1652.09456753	Eh
One Electron Energy	-2771.46899288	Eh
Two Electron Energy	1119.37442535	Eh
Potential Energy	-1710.73776536	Eh
Kinetic Energy	852.71310049	Eh
Virial Ratio	2.00622902

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.22756	-18.68257	2.54499
y	3.28848	-4.29384	-1.00535
z	-3.73041	3.12811	-0.60229
μ [Debye]			7.12179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02466487	Eh
Dispersion correction	-0.00957709	Eh
Final Single Point Energy	-857.95068089	Eh
CPCM Dielectric	-0.07838729	Eh
Nuclear Repulsion	794.06990266	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF39_orca
O	0.347874	1.987819	1.081159
H	0.971782	1.221674	1.381934
H	0.533589	2.201359	0.079989
H	2.085169	-0.400669	1.004753
O	2.456435	0.809769	-2.383143
H	2.467411	0.075176	-1.733106
O	-1.993154	1.006134	1.170537
H	-0.605516	1.617062	1.138314
H	2.015405	0.444508	-3.156376
H	-2.292317	0.940685	2.084131
O	1.814649	0.072223	1.830116
H	1.207934	-0.533208	2.271989
O	0.299056	-2.767487	-0.728180
H	-0.083178	-2.546043	-1.585776
H	-0.312824	-2.369844	-0.091168
O	0.745065	2.540242	-1.333460
H	1.392904	1.900061	-1.734753
H	-0.092170	2.351876	-1.772501
O	2.412510	-1.145980	-0.480090
H	3.205120	-1.691955	-0.443257
H	1.656563	-1.773451	-0.603721
B	-2.166462	-0.237519	0.432705
F	-1.481546	-1.308874	1.070803
F	-3.517975	-0.589041	0.330282
F	-1.633835	-0.052659	-0.845691

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	H3	1.040399
O1	H8	1.024539
O1	H2	1.032814
H4	O11	0.988955
O5	H6	0.980967
O5	H9	0.962191
O7	H10	0.963554
O7	B22	1.456401
O11	H12	0.964314
O13	H14	0.964682
O13	H15	0.968660
O16	H17	0.995270
O16	H18	0.963951
O19	H20	0.963159
O19	H21	0.990182
B22	F25	1.397198
B22	F24	1.400231
B22	F23	1.422702

Solvation input


CPCM Dielectric	-0.07863000Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02475633	Eh
Nuclear Repulsion	793.99142142	Eh
Electronic Energy	-1652.01617775	Eh
One Electron Energy	-2771.31199350	Eh
Two Electron Energy	1119.29581575	Eh
Potential Energy	-1710.73921379	Eh
Kinetic Energy	852.71445746	Eh
Virial Ratio	2.00622752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.26795	-18.71943	2.54852
y	3.27890	-4.29193	-1.01303
z	-3.74614	3.12171	-0.62443
μ [Debye]			7.14923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02475633	Eh
Dispersion correction	-0.00957549	Eh
Final Single Point Energy	-857.95069627	Eh
CPCM Dielectric	-0.07863	Eh
Nuclear Repulsion	793.99142142	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF39_orca
O	0.347911	1.987999	1.081361
H	0.971677	1.221818	1.382508
H	0.535043	2.202818	0.080671
H	2.085396	-0.400845	1.004819
O	2.455633	0.809544	-2.383445
H	2.467393	0.074805	-1.733342
O	-1.992780	1.005628	1.170059
H	-0.605599	1.617093	1.137101
H	2.013811	0.444097	-3.156339
H	-2.291794	0.940085	2.083756
O	1.814446	0.071912	1.830135
H	1.207662	-0.533692	2.271676
O	0.298881	-2.766477	-0.729214
H	-0.087238	-2.542640	-1.583032
H	-0.309419	-2.372050	-0.088086
O	0.744949	2.540564	-1.333465
H	1.392917	1.900343	-1.734635
H	-0.092534	2.351501	-1.771854
O	2.412852	-1.146065	-0.479931
H	3.205840	-1.691549	-0.443054
H	1.657234	-1.774324	-0.602853
B	-2.166501	-0.237630	0.431506
F	-1.481524	-1.309901	1.068311
F	-3.518062	-0.588965	0.329503
F	-1.633704	-0.052209	-0.846666

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	H3	1.040455
O1	H8	1.024627
O1	H2	1.032863
H4	O11	0.988969
O5	H6	0.981129
O5	H9	0.962353
O7	H10	0.963612
O7	B22	1.456479
O11	H12	0.964314
O13	H14	0.963429
O13	H15	0.967805
O16	H17	0.995331
O16	H18	0.964006
O19	H20	0.963194
O19	H21	0.990342
B22	F25	1.397132
B22	F24	1.400199
B22	F23	1.422842

Solvation input


CPCM Dielectric	-0.07854818Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02479598	Eh
Nuclear Repulsion	794.01768340	Eh
Electronic Energy	-1652.04247938	Eh
One Electron Energy	-2771.36313512	Eh
Two Electron Energy	1119.32065574	Eh
Potential Energy	-1710.74099194	Eh
Kinetic Energy	852.71619596	Eh
Virial Ratio	2.00622552

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.26876	-18.71938	2.54939
y	3.27989	-4.29306	-1.01318
z	-3.72937	3.11468	-0.61469
μ [Debye]			7.14591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02479598	Eh
Dispersion correction	-0.00957589	Eh
Final Single Point Energy	-857.95074114	Eh
CPCM Dielectric	-0.07854818	Eh
Nuclear Repulsion	794.0176834	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF39_orca
O	0.349101	1.986577	1.081618
H	0.972505	1.220015	1.382469
H	0.538306	2.205125	0.082144
H	2.086581	-0.402664	1.005488
O	2.451143	0.809046	-2.384189
H	2.463840	0.074144	-1.733759
O	-1.990790	1.004855	1.168555
H	-0.604876	1.615316	1.135031
H	2.007624	0.443569	-3.156463
H	-2.288651	0.938828	2.082748
O	1.814022	0.068987	1.831041
H	1.205980	-0.537012	2.270317
O	0.300872	-2.764526	-0.721143
H	-0.081207	-2.554356	-1.578890
H	-0.310514	-2.363879	-0.088021
O	0.746346	2.543887	-1.332517
H	1.392371	1.902167	-1.734916
H	-0.092101	2.358070	-1.770766
O	2.414244	-1.145012	-0.479285
H	3.207937	-1.689689	-0.444177
H	1.658645	-1.774473	-0.599887
B	-2.168161	-0.237176	0.428457
F	-1.483025	-1.311757	1.061782
F	-3.520349	-0.586705	0.330233
F	-1.637358	-0.051487	-0.850376

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	H3	1.040437
O1	H8	1.025066
O1	H2	1.032841
H4	O11	0.989081
O5	H6	0.981479
O5	H9	0.962647
O7	H10	0.963758
O7	B22	1.456656
O11	H12	0.964320
O13	H14	0.962230
O13	H15	0.967034
O16	H17	0.995529
O16	H18	0.964149
O19	H20	0.963252
O19	H21	0.990806
B22	F25	1.397013
B22	F24	1.400082
B22	F23	1.423108

Solvation input


CPCM Dielectric	-0.07851901Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02482041	Eh
Nuclear Repulsion	794.04556924	Eh
Electronic Energy	-1652.07038965	Eh
One Electron Energy	-2771.42143535	Eh
Two Electron Energy	1119.35104570	Eh
Potential Energy	-1710.74118529	Eh
Kinetic Energy	852.71636489	Eh
Virial Ratio	2.00622535

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.28786	-18.73942	2.54845
y	3.27458	-4.29154	-1.01696
z	-3.71078	3.08887	-0.62191
μ [Debye]			7.15125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02482041	Eh
Dispersion correction	-0.00957583	Eh
Final Single Point Energy	-857.95071076	Eh
CPCM Dielectric	-0.07851901	Eh
Nuclear Repulsion	794.04556924	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF39_orca
O	0.349177	1.986453	1.081686
H	0.972923	1.219773	1.381308
H	0.536161	2.203294	0.081488
H	2.086211	-0.402631	1.005503
O	2.451081	0.809147	-2.384257
H	2.463926	0.074448	-1.733880
O	-1.991087	1.005108	1.168128
H	-0.604561	1.615100	1.136955
H	2.007437	0.443570	-3.156173
H	-2.290228	0.939521	2.081831
O	1.814441	0.069422	1.831055
H	1.206671	-0.536310	2.271041
O	0.300760	-2.765118	-0.721231
H	-0.082262	-2.551279	-1.578640
H	-0.310406	-2.366300	-0.085871
O	0.746031	2.543797	-1.332201
H	1.392234	1.902302	-1.734451
H	-0.092235	2.357253	-1.770249
O	2.414284	-1.145268	-0.479542
H	3.207215	-1.690968	-0.444049
H	1.658137	-1.773329	-0.602536
B	-2.167063	-0.237089	0.428165
F	-1.482505	-1.311000	1.063431
F	-3.518953	-0.586879	0.327977
F	-1.634906	-0.051169	-0.849997

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	H3	1.040374
O1	H8	1.024975
O1	H2	1.032778
H4	O11	0.989055
O5	H6	0.981294
O5	H9	0.962456
O7	H10	0.963660
O7	B22	1.456560
O11	H12	0.964305
O13	H14	0.963111
O13	H15	0.967606
O16	H17	0.995439
O16	H18	0.964041
O19	H20	0.963217
O19	H21	0.990629
B22	F25	1.396945
B22	F24	1.399999
B22	F23	1.423189

Solvation input


CPCM Dielectric	-0.07854898Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02479142	Eh
Nuclear Repulsion	794.09768960	Eh
Electronic Energy	-1652.12248102	Eh
One Electron Energy	-2771.52145471	Eh
Two Electron Energy	1119.39897369	Eh
Potential Energy	-1710.74008906	Eh
Kinetic Energy	852.71529764	Eh
Virial Ratio	2.00622657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.27381	-18.73133	2.54248
y	3.27236	-4.29001	-1.01765
z	-3.70877	3.08778	-0.62099
μ [Debye]			7.13763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02479142	Eh
Dispersion correction	-0.00957781	Eh
Final Single Point Energy	-857.9506827	Eh
CPCM Dielectric	-0.07854898	Eh
Nuclear Repulsion	794.0976896	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF39_orca
O	0.349427	1.986065	1.082065
H	0.972692	1.219293	1.382234
H	0.537495	2.203572	0.082271
H	2.086898	-0.402317	1.005201
O	2.448991	0.808714	-2.384887
H	2.462632	0.074445	-1.734188
O	-1.990197	1.004712	1.167055
H	-0.604447	1.614681	1.135622
H	2.003975	0.442909	-3.155751
H	-2.288792	0.938759	2.080860
O	1.814017	0.068380	1.831205
H	1.205691	-0.538076	2.269437
O	0.301831	-2.764980	-0.718292
H	-0.081933	-2.554182	-1.576668
H	-0.309312	-2.364287	-0.083483
O	0.747128	2.545082	-1.331260
H	1.391851	1.902625	-1.734241
H	-0.091798	2.359856	-1.768502
O	2.414413	-1.145153	-0.480138
H	3.208423	-1.689311	-0.445017
H	1.659053	-1.774846	-0.599847
B	-2.167275	-0.236786	0.426296
F	-1.482243	-1.311336	1.060337
F	-3.519320	-0.585981	0.327514
F	-1.636723	-0.049992	-0.852327

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	H3	1.040321
O1	H8	1.025022
O1	H2	1.032715
H4	O11	0.989092
O5	H6	0.981196
O5	H9	0.962333
O7	H10	0.963612
O7	B22	1.456502
O11	H12	0.964312
O13	H14	0.963597
O13	H15	0.968005
O16	H17	0.995396
O16	H18	0.963995
O19	H20	0.963220
O19	H21	0.990663
B22	F25	1.396873
B22	F24	1.399900
B22	F23	1.423353

Solvation input


CPCM Dielectric	-0.07852624Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02485429	Eh
Nuclear Repulsion	794.13507265	Eh
Electronic Energy	-1652.15992694	Eh
One Electron Energy	-2771.59423181	Eh
Two Electron Energy	1119.43430487	Eh
Potential Energy	-1710.74082494	Eh
Kinetic Energy	852.71597065	Eh
Virial Ratio	2.00622585

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.27803	-18.73610	2.54193
y	3.26809	-4.28653	-1.01844
z	-3.69194	3.07479	-0.61715
μ [Debye]			7.13495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02485429	Eh
Dispersion correction	-0.009579	Eh
Final Single Point Energy	-857.95071572	Eh
CPCM Dielectric	-0.07852624	Eh
Nuclear Repulsion	794.13507265	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF39_orca
O	0.349725	1.985954	1.082648
H	0.973141	1.219293	1.382845
H	0.538320	2.204564	0.083172
H	2.086511	-0.404194	1.005302
O	2.447383	0.808726	-2.384970
H	2.460997	0.073969	-1.734664
O	-1.989813	1.004773	1.165903
H	-0.604143	1.614183	1.135498
H	2.002396	0.443356	-3.156235
H	-2.288838	0.939031	2.079639
O	1.814415	0.067737	1.830781
H	1.206222	-0.537956	2.270260
O	0.302202	-2.764712	-0.716147
H	-0.081425	-2.555311	-1.574272
H	-0.309237	-2.363958	-0.082112
O	0.746854	2.545918	-1.330697
H	1.391752	1.903578	-1.733690
H	-0.092011	2.360806	-1.768244
O	2.415093	-1.145091	-0.480107
H	3.208533	-1.690108	-0.445588
H	1.658987	-1.773874	-0.600834
B	-2.167150	-0.236700	0.425076
F	-1.482503	-1.311589	1.059205
F	-3.519135	-0.585901	0.325975
F	-1.635798	-0.050657	-0.853250

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	H3	1.040342
O1	H8	1.025120
O1	H2	1.032732
H4	O11	0.989025
O5	H6	0.981301
O5	H9	0.962475
O7	H10	0.963666
O7	B22	1.456547
O11	H12	0.964316
O13	H14	0.963015
O13	H15	0.967710
O16	H17	0.995438
O16	H18	0.964058
O19	H20	0.963214
O19	H21	0.990777
B22	F25	1.396805
B22	F24	1.399866
B22	F23	1.423463

Solvation input


CPCM Dielectric	-0.07847534Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02486756	Eh
Nuclear Repulsion	794.17351832	Eh
Electronic Energy	-1652.19838588	Eh
One Electron Energy	-2771.67335806	Eh
Two Electron Energy	1119.47497218	Eh
Potential Energy	-1710.74161194	Eh
Kinetic Energy	852.71674437	Eh
Virial Ratio	2.00622495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.27499	-18.73592	2.53908
y	3.26940	-4.28727	-1.01787
z	-3.68212	3.06620	-0.61592
μ [Debye]			7.12716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02486756	Eh
Dispersion correction	-0.00957942	Eh
Final Single Point Energy	-857.95072015	Eh
CPCM Dielectric	-0.07847534	Eh
Nuclear Repulsion	794.17351832	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF39_orca
O	0.349725	1.985954	1.082648
H	0.973141	1.219293	1.382845
H	0.538320	2.204564	0.083172
H	2.086511	-0.404194	1.005302
O	2.447383	0.808726	-2.384970
H	2.460997	0.073969	-1.734664
O	-1.989813	1.004773	1.165903
H	-0.604143	1.614183	1.135498
H	2.002396	0.443356	-3.156235
H	-2.288838	0.939031	2.079639
O	1.814415	0.067737	1.830781
H	1.206222	-0.537956	2.270260
O	0.302202	-2.764712	-0.716147
H	-0.081425	-2.555311	-1.574272
H	-0.309237	-2.363958	-0.082112
O	0.746854	2.545918	-1.330697
H	1.391752	1.903578	-1.733690
H	-0.092011	2.360806	-1.768244
O	2.415093	-1.145091	-0.480107
H	3.208533	-1.690108	-0.445588
H	1.658987	-1.773874	-0.600834
B	-2.167150	-0.236700	0.425076
F	-1.482503	-1.311589	1.059205
F	-3.519135	-0.585901	0.325975
F	-1.635798	-0.050657	-0.853250

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	H3	1.040342
O1	H8	1.025120
O1	H2	1.032732
H4	O11	0.989025
O5	H6	0.981301
O5	H9	0.962475
O7	H10	0.963666
O7	B22	1.456547
O11	H12	0.964316
O13	H14	0.963015
O13	H15	0.967710
O16	H17	0.995438
O16	H18	0.964058
O19	H20	0.963214
O19	H21	0.990777
B22	F25	1.396805
B22	F24	1.399866
B22	F23	1.423463

Solvation input


CPCM Dielectric	-0.07847593Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02485366	Eh
Nuclear Repulsion	794.17351832	Eh
Electronic Energy	-1652.19837198	Eh
One Electron Energy	-2771.67297868	Eh
Two Electron Energy	1119.47460671	Eh
Potential Energy	-1710.74126584	Eh
Kinetic Energy	852.71641219	Eh
Virial Ratio	2.00622533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.27499	-18.73626	2.53873
y	3.26940	-4.28720	-1.01780
z	-3.68212	3.06619	-0.61593
μ [Debye]			7.12631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02485366	Eh
Dispersion correction	-0.00957942	Eh
Final Single Point Energy	-857.95070624	Eh
CPCM Dielectric	-0.07847593	Eh
Nuclear Repulsion	794.17351832	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496431
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 )

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