/6H2O/6Agua-BF3/acidity/water CONF59

Title:	/6H2O/6Agua-BF3/acidity/water CONF59_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498555
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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]

21
/6H2O/6Agua-BF3/acidity/water CONF59_orca
B	-1.377265	-0.690539	-0.149079
F	-0.587329	-1.497338	-1.007472
F	-1.462412	0.599053	-0.699563
F	-2.661565	-1.254011	-0.097156
O	-0.785411	-0.574975	1.169587
H	-0.812925	-1.406808	1.655485
H	4.221568	-0.722918	-0.323921
H	1.605734	1.566256	0.104762
H	-1.593900	0.800199	2.184554
O	1.836491	-0.148032	-2.310069
H	1.707067	0.696869	-1.832429
O	1.874238	0.396101	1.415731
H	2.417916	-0.227282	0.892820
H	1.028856	-0.638966	-2.119022
H	0.974058	0.027323	1.379894
O	1.390767	2.090951	-0.698475
H	0.429594	2.047035	-0.745232
O	3.395081	-1.218200	-0.291101
H	2.890659	-0.895014	-1.068297
O	-2.015313	1.564436	2.612478
H	-2.286812	2.118900	1.873927

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.404753
B1	F4	1.403433
B1	F2	1.418366
B1	O5	1.450009
O5	H6	0.963743
H7	O18	0.964086
H8	O16	0.983212
H9	O20	0.971991
O10	H11	0.979157
O10	H14	0.964256
O12	H15	0.973450
O12	H13	0.978585
O16	H17	0.963311
O18	H19	0.981287
O20	H21	0.962600

Solvation input


CPCM Dielectric	-0.11863684Eh
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	-781.27022873	Eh
Nuclear Repulsion	649.26808410	Eh
Electronic Energy	-1430.53831283	Eh
One Electron Energy	-2391.79961716	Eh
Two Electron Energy	961.26130433	Eh
Potential Energy	-1557.81113054	Eh
Kinetic Energy	776.54090181	Eh
Virial Ratio	2.00609025

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.52037	-14.55506	0.96532
y	6.14507	-6.49698	-0.35190
z	3.82872	-4.07638	-0.24765
μ [Debye]			2.68638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27022873	Eh
Dispersion correction	-0.00778478	Eh
Final Single Point Energy	-781.20745486	Eh
CPCM Dielectric	-0.11863684	Eh
Nuclear Repulsion	649.2680841	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF59_orca
B	-1.373813	-0.691108	-0.149793
F	-0.580584	-1.498392	-1.004621
F	-1.459755	0.597239	-0.702823
F	-2.657787	-1.255971	-0.098169
O	-0.783768	-0.572607	1.169587
H	-0.812483	-1.402715	1.656732
H	4.216805	-0.728477	-0.323768
H	1.604149	1.567615	0.105845
H	-1.585916	0.802649	2.179788
O	1.833598	-0.148177	-2.308432
H	1.705406	0.697531	-1.831240
O	1.871464	0.398396	1.413928
H	2.417176	-0.226137	0.895119
H	1.025580	-0.638282	-2.116194
H	0.972260	0.026219	1.379833
O	1.391180	2.089141	-0.699736
H	0.430078	2.051291	-0.743930
O	3.389035	-1.218343	-0.291840
H	2.887195	-0.891661	-1.068755
O	-2.025613	1.553787	2.610180
H	-2.275129	2.121060	1.875709

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.404659
B1	F4	1.403682
B1	F2	1.418327
B1	O5	1.450158
O5	H6	0.962920
H7	O18	0.962388
H8	O16	0.983009
H9	O20	0.970968
O10	H11	0.979473
O10	H14	0.964392
O12	H15	0.973779
O12	H13	0.978267
O16	H17	0.962862
O18	H19	0.980898
O20	H21	0.960991

Solvation input


CPCM Dielectric	-0.11857791Eh
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	-781.27036415	Eh
Nuclear Repulsion	649.74924884	Eh
Electronic Energy	-1431.01961299	Eh
One Electron Energy	-2392.75952983	Eh
Two Electron Energy	961.73991684	Eh
Potential Energy	-1557.82162159	Eh
Kinetic Energy	776.55125744	Eh
Virial Ratio	2.00607701

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.50947	-14.51554	0.99393
y	6.17092	-6.49588	-0.32497
z	3.84062	-4.07600	-0.23538
μ [Debye]			2.72448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27036415	Eh
Dispersion correction	-0.00779684	Eh
Final Single Point Energy	-781.20744197	Eh
CPCM Dielectric	-0.11857791	Eh
Nuclear Repulsion	649.74924884	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF59_orca
B	-1.363535	-0.692884	-0.151680
F	-0.565351	-1.501645	-1.000581
F	-1.452205	0.592537	-0.710245
F	-2.646482	-1.260922	-0.099733
O	-0.776385	-0.567455	1.168929
H	-0.808809	-1.393881	1.660516
H	4.206014	-0.739415	-0.325826
H	1.603041	1.566436	0.105596
H	-1.591945	0.792370	2.167748
O	1.826933	-0.145131	-2.303392
H	1.698138	0.701249	-1.826016
O	1.866174	0.404012	1.413092
H	2.411423	-0.222460	0.896812
H	1.019489	-0.636181	-2.109873
H	0.966592	0.031007	1.380437
O	1.392974	2.088654	-0.700559
H	0.431808	2.060183	-0.741872
O	3.375101	-1.220382	-0.291709
H	2.873762	-0.889567	-1.067134
O	-2.027226	1.540274	2.604840
H	-2.250444	2.126312	1.878097

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.404338
B1	F4	1.404037
B1	F2	1.418388
B1	O5	1.450685
O5	H6	0.962127
H7	O18	0.960682
H8	O16	0.983222
H9	O20	0.969474
O10	H11	0.980222
O10	H14	0.964648
O12	H15	0.974396
O12	H13	0.977910
O16	H17	0.962475
O18	H19	0.980848
O20	H21	0.959907

Solvation input


CPCM Dielectric	-0.11858451Eh
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	-781.27075840	Eh
Nuclear Repulsion	650.85247416	Eh
Electronic Energy	-1432.12323256	Eh
One Electron Energy	-2394.96263350	Eh
Two Electron Energy	962.83940094	Eh
Potential Energy	-1557.83502460	Eh
Kinetic Energy	776.56426620	Eh
Virial Ratio	2.00606066

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.42814	-14.43923	0.98891
y	6.21121	-6.51387	-0.30265
z	3.86105	-4.08495	-0.22390
μ [Debye]			2.68959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2707584	Eh
Dispersion correction	-0.00782698	Eh
Final Single Point Energy	-781.20746997	Eh
CPCM Dielectric	-0.11858451	Eh
Nuclear Repulsion	650.85247416	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF59_orca
B	-1.354034	-0.695464	-0.153558
F	-0.553479	-1.505290	-0.999388
F	-1.444593	0.587979	-0.715414
F	-2.635819	-1.265993	-0.100961
O	-0.768726	-0.565152	1.167930
H	-0.804790	-1.388983	1.664030
H	4.196651	-0.750397	-0.327105
H	1.601957	1.567277	0.106570
H	-1.588076	0.785406	2.159712
O	1.819689	-0.141819	-2.299341
H	1.692001	0.704839	-1.820964
O	1.861987	0.410367	1.413512
H	2.405678	-0.218296	0.898141
H	1.012620	-0.632984	-2.104043
H	0.961241	0.038868	1.380974
O	1.394847	2.089422	-0.701119
H	0.433326	2.068373	-0.741460
O	3.361064	-1.223822	-0.290890
H	2.860094	-0.889125	-1.065486
O	-2.039639	1.523932	2.598985
H	-2.222963	2.134024	1.877343

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.403962
B1	F4	1.404009
B1	F2	1.418497
B1	O5	1.451171
O5	H6	0.962348
H7	O18	0.961066
H8	O16	0.983815
H9	O20	0.970717
O10	H11	0.980805
O10	H14	0.964751
O12	H15	0.974892
O12	H13	0.977969
O16	H17	0.962597
O18	H19	0.981322
O20	H21	0.962594

Solvation input


CPCM Dielectric	-0.11873428Eh
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	-781.27110276	Eh
Nuclear Repulsion	651.70980315	Eh
Electronic Energy	-1432.98090591	Eh
One Electron Energy	-2396.68350313	Eh
Two Electron Energy	963.70259722	Eh
Potential Energy	-1557.83166968	Eh
Kinetic Energy	776.56056692	Eh
Virial Ratio	2.00606590

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.37370	-14.35938	1.01433
y	6.26142	-6.53101	-0.26960
z	3.88157	-4.09262	-0.21105
μ [Debye]			2.72113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27110276	Eh
Dispersion correction	-0.00785236	Eh
Final Single Point Energy	-781.20748876	Eh
CPCM Dielectric	-0.11873428	Eh
Nuclear Repulsion	651.70980315	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF59_orca
B	-1.352710	-0.696510	-0.153955
F	-0.553159	-1.506254	-1.000863
F	-1.442789	0.587173	-0.715011
F	-2.634169	-1.267064	-0.101115
O	-0.766879	-0.566759	1.167424
H	-0.803462	-1.390682	1.664198
H	4.194763	-0.753544	-0.326361
H	1.602208	1.569584	0.107739
H	-1.589126	0.782129	2.159765
O	1.818040	-0.140742	-2.298862
H	1.691696	0.705918	-1.820128
O	1.861651	0.412600	1.414089
H	2.405044	-0.216827	0.898919
H	1.010497	-0.630980	-2.103469
H	0.960668	0.041593	1.381284
O	1.395414	2.090924	-0.700853
H	0.433770	2.069859	-0.741921
O	3.357454	-1.225732	-0.290030
H	2.857182	-0.890065	-1.065028
O	-2.032303	1.527719	2.596709
H	-2.224743	2.130836	1.874957

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.403831
B1	F4	1.403731
B1	F2	1.418528
B1	O5	1.451232
O5	H6	0.962794
H7	O18	0.961960
H8	O16	0.984063
H9	O20	0.971200
O10	H11	0.980807
O10	H14	0.964696
O12	H15	0.974932
O12	H13	0.978189
O16	H17	0.962751
O18	H19	0.981614
O20	H21	0.960057

Solvation input


CPCM Dielectric	-0.11867441Eh
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	-781.27109545	Eh
Nuclear Repulsion	651.82620241	Eh
Electronic Energy	-1433.09729786	Eh
One Electron Energy	-2396.92064119	Eh
Two Electron Energy	963.82334333	Eh
Potential Energy	-1557.83094632	Eh
Kinetic Energy	776.55985087	Eh
Virial Ratio	2.00606681

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.35497	-14.35696	0.99801
y	6.26322	-6.54340	-0.28018
z	3.88647	-4.09474	-0.20827
μ [Debye]			2.68747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27109545	Eh
Dispersion correction	-0.00785446	Eh
Final Single Point Energy	-781.20746547	Eh
CPCM Dielectric	-0.11867441	Eh
Nuclear Repulsion	651.82620241	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF59_orca
B	-1.341976	-0.701803	-0.156043
F	-0.542300	-1.512577	-1.002208
F	-1.432440	0.580478	-0.718775
F	-2.621568	-1.274638	-0.101853
O	-0.755807	-0.568969	1.165493
H	-0.795965	-1.390582	1.667496
H	4.180234	-0.769596	-0.325941
H	1.603524	1.575892	0.109535
H	-1.588103	0.769328	2.150888
O	1.808441	-0.134757	-2.293729
H	1.684100	0.712429	-1.814529
O	1.857576	0.424428	1.415151
H	2.399323	-0.208720	0.901910
H	1.000112	-0.623644	-2.098152
H	0.955758	0.054107	1.383181
O	1.398269	2.096931	-0.700706
H	0.436228	2.081149	-0.741406
O	3.336778	-1.233742	-0.286552
H	2.837594	-0.893821	-1.061491
O	-2.036623	1.515566	2.585060
H	-2.194124	2.135803	1.870209

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.403245
B1	F4	1.403008
B1	F2	1.418743
B1	O5	1.451791
O5	H6	0.963674
H7	O18	0.963536
H8	O16	0.984937
H9	O20	0.972906
O10	H11	0.981233
O10	H14	0.964705
O12	H15	0.975416
O12	H13	0.978664
O16	H17	0.963031
O18	H19	0.982477
O20	H21	0.959433

Solvation input


CPCM Dielectric	-0.11880900Eh
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	-781.27141475	Eh
Nuclear Repulsion	652.77283806	Eh
Electronic Energy	-1434.04425281	Eh
One Electron Energy	-2398.82696572	Eh
Two Electron Energy	964.78271292	Eh
Potential Energy	-1557.82513231	Eh
Kinetic Energy	776.55371756	Eh
Virial Ratio	2.00607517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.28311	-14.27384	1.00927
y	6.32507	-6.58445	-0.25938
z	3.91158	-4.10309	-0.19151
μ [Debye]			2.69309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27141475	Eh
Dispersion correction	-0.00788001	Eh
Final Single Point Energy	-781.20749568	Eh
CPCM Dielectric	-0.118809	Eh
Nuclear Repulsion	652.77283806	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF59_orca
B	-1.345916	-0.701663	-0.154989
F	-0.546663	-1.511718	-1.002278
F	-1.436027	0.581459	-0.716401
F	-2.626065	-1.273450	-0.100954
O	-0.758788	-0.570873	1.166109
H	-0.796638	-1.393430	1.665568
H	4.182100	-0.765684	-0.325089
H	1.603800	1.576059	0.108608
H	-1.587968	0.772895	2.152992
O	1.811093	-0.135839	-2.295258
H	1.686895	0.711223	-1.816315
O	1.859520	0.422777	1.414749
H	2.400998	-0.209796	0.901013
H	1.002331	-0.624327	-2.100354
H	0.958083	0.051997	1.383412
O	1.397517	2.097754	-0.700432
H	0.435794	2.078835	-0.741547
O	3.341538	-1.232712	-0.286569
H	2.842170	-0.893921	-1.061302
O	-2.038771	1.516804	2.586720
H	-2.195972	2.136854	1.869843

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.403462
B1	F4	1.403083
B1	F2	1.418765
B1	O5	1.451594
O5	H6	0.963064
H7	O18	0.962363
H8	O16	0.984512
H9	O20	0.971979
O10	H11	0.980982
O10	H14	0.964730
O12	H15	0.975217
O12	H13	0.978403
O16	H17	0.962787
O18	H19	0.982018
O20	H21	0.960774

Solvation input


CPCM Dielectric	-0.11880326Eh
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	-781.27128912	Eh
Nuclear Repulsion	652.40697806	Eh
Electronic Energy	-1433.67826718	Eh
One Electron Energy	-2398.08635048	Eh
Two Electron Energy	964.40808330	Eh
Potential Energy	-1557.82729529	Eh
Kinetic Energy	776.55600617	Eh
Virial Ratio	2.00607204

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.31806	-14.29981	1.01825
y	6.31932	-6.57900	-0.25968
z	3.90023	-4.09674	-0.19652
μ [Debye]			2.71732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27128912	Eh
Dispersion correction	-0.00787018	Eh
Final Single Point Energy	-781.20751078	Eh
CPCM Dielectric	-0.11880326	Eh
Nuclear Repulsion	652.40697806	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF59_orca
B	-1.345916	-0.701663	-0.154989
F	-0.546663	-1.511718	-1.002278
F	-1.436027	0.581459	-0.716401
F	-2.626065	-1.273450	-0.100954
O	-0.758788	-0.570873	1.166109
H	-0.796638	-1.393430	1.665568
H	4.182100	-0.765684	-0.325089
H	1.603800	1.576059	0.108608
H	-1.587968	0.772895	2.152992
O	1.811093	-0.135839	-2.295258
H	1.686895	0.711223	-1.816315
O	1.859520	0.422777	1.414749
H	2.400998	-0.209796	0.901013
H	1.002331	-0.624327	-2.100354
H	0.958083	0.051997	1.383412
O	1.397517	2.097754	-0.700432
H	0.435794	2.078835	-0.741547
O	3.341538	-1.232712	-0.286569
H	2.842170	-0.893921	-1.061302
O	-2.038771	1.516804	2.586720
H	-2.195972	2.136854	1.869843

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.403462
B1	F4	1.403083
B1	F2	1.418765
B1	O5	1.451594
O5	H6	0.963064
H7	O18	0.962363
H8	O16	0.984512
H9	O20	0.971979
O10	H11	0.980982
O10	H14	0.964730
O12	H15	0.975217
O12	H13	0.978403
O16	H17	0.962787
O18	H19	0.982018
O20	H21	0.960774

Solvation input


CPCM Dielectric	-0.11880330Eh
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	-781.27128422	Eh
Nuclear Repulsion	652.40697806	Eh
Electronic Energy	-1433.67826228	Eh
One Electron Energy	-2398.08602685	Eh
Two Electron Energy	964.40776457	Eh
Potential Energy	-1557.82690302	Eh
Kinetic Energy	776.55561879	Eh
Virial Ratio	2.00607254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.31806	-14.29964	1.01841
y	6.31932	-6.57916	-0.25984
z	3.90023	-4.09666	-0.19643
μ [Debye]			2.71779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27128422	Eh
Dispersion correction	-0.00787018	Eh
Final Single Point Energy	-781.20750588	Eh
CPCM Dielectric	-0.1188033	Eh
Nuclear Repulsion	652.40697806	Eh

Report data

This HTML file

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