/6H2O/6Agua-BF3/basicity/gas CONF104

Title:	/6H2O/6Agua-BF3/basicity/gas CONF104_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498371
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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]

23
/6H2O/6Agua-BF3/basicity/gas CONF104_orca
B	-0.632211	0.213627	0.019641
F	-0.604802	-1.128979	-0.256194
F	-0.409349	0.491677	1.359997
F	0.359070	0.886959	-0.752041
O	-1.965333	0.747327	-0.396948
H	-2.814086	0.016757	-0.720017
H	1.862381	0.614806	-0.513014
H	1.477842	0.271882	2.439381
H	4.371489	2.807043	-1.564244
H	-3.609776	-3.718879	0.413352
O	2.782071	0.448364	-0.160824
H	3.468560	1.099555	-0.528983
O	-3.682052	-0.777097	-1.042998
H	-3.543197	-1.647863	-0.557975
H	2.727414	0.434336	0.874004
H	-3.689744	-0.947514	-1.991160
O	4.568410	2.026988	-1.038296
H	5.360094	1.628506	-1.412180
O	2.431758	0.336158	2.307504
H	2.762839	0.988969	2.931174
O	-3.134591	-2.894600	0.288803
H	-2.196297	-3.072456	0.389442
H	-2.275412	1.523589	0.081602

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	1.386915
B1	O5	1.495191
B1	F2	1.370922
B1	F4	1.425309
O5	H23	0.963194
O5	H6	1.165542
H6	O13	1.219789
H7	O11	0.998784
H8	O19	0.965131
H9	O17	0.961189
H10	O21	0.959557
O11	H15	1.036365
O11	H12	1.015312
O13	H16	0.963386
O13	H14	1.006360
O17	H18	0.961946
O19	H20	0.961635
O21	H22	0.960290

Total SCF energy

	Value	Units
Total Energy	-782.04706833	Eh
Nuclear Repulsion	652.41173711	Eh
Electronic Energy	-1434.45880544	Eh
One Electron Energy	-2370.88770767	Eh
Two Electron Energy	936.42890224	Eh
Potential Energy	-1559.38815542	Eh
Kinetic Energy	777.34108709	Eh
Virial Ratio	2.00605395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.72805	-3.48240	1.24565
y	-0.65510	1.18005	0.52494
z	-0.78949	0.20384	-0.58565
μ [Debye]			3.74448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04706833	Eh
Dispersion correction	-0.0073788	Eh
Final Single Point Energy	-781.98279246	Eh
Nuclear Repulsion	652.41173711	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF104_orca
B	-0.631945	0.211903	0.021551
F	-0.604734	-1.130602	-0.254814
F	-0.410322	0.488820	1.362124
F	0.359435	0.885042	-0.749579
O	-1.965026	0.746970	-0.396784
H	-2.814405	0.016988	-0.719592
H	1.862611	0.613772	-0.512806
H	1.477230	0.273418	2.437769
H	4.373587	2.807639	-1.564332
H	-3.610289	-3.719444	0.411258
O	2.782880	0.447702	-0.161886
H	3.468893	1.099469	-0.530543
O	-3.682825	-0.776010	-1.042325
H	-3.543632	-1.647109	-0.557990
H	2.729273	0.434928	0.872982
H	-3.692135	-0.946783	-1.990388
O	4.569213	2.027713	-1.037443
H	5.360184	1.627797	-1.411012
O	2.431897	0.338638	2.306983
H	2.761914	0.992650	2.929561
O	-3.135031	-2.895133	0.286940
H	-2.196455	-3.072671	0.388697
H	-2.275240	1.523453	0.081657

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	1.386700
B1	O5	1.496130
B1	F2	1.370926
B1	F4	1.424988
O5	H23	0.963361
O5	H6	1.165557
H6	O13	1.219490
H7	O11	0.998809
H8	O19	0.965789
H9	O17	0.961336
H10	O21	0.959590
O11	H15	1.036334
O11	H12	1.015540
O13	H16	0.963366
O13	H14	1.006364
O17	H18	0.961832
O19	H20	0.961377
O21	H22	0.960624

Total SCF energy

	Value	Units
Total Energy	-782.04704394	Eh
Nuclear Repulsion	652.38652807	Eh
Electronic Energy	-1434.43357201	Eh
One Electron Energy	-2370.83558383	Eh
Two Electron Energy	936.40201182	Eh
Potential Energy	-1559.38523725	Eh
Kinetic Energy	777.33819331	Eh
Virial Ratio	2.00605766

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.72756	-3.48226	1.24529
y	-0.63829	1.16687	0.52857
z	-0.80717	0.21572	-0.59146
μ [Debye]			3.75289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04704394	Eh
Dispersion correction	-0.00737903	Eh
Final Single Point Energy	-781.98276428	Eh
Nuclear Repulsion	652.38652807	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF104_orca
B	-0.631098	0.207464	0.025918
F	-0.604912	-1.135211	-0.249353
F	-0.410738	0.484103	1.366271
F	0.360414	0.879205	-0.745183
O	-1.964456	0.744978	-0.394897
H	-2.815814	0.016940	-0.716883
H	1.864009	0.611172	-0.514225
H	1.474687	0.282422	2.434500
H	4.378286	2.808987	-1.562956
H	-3.612178	-3.720593	0.406332
O	2.785209	0.445968	-0.164885
H	3.470429	1.099668	-0.532495
O	-3.685549	-0.773680	-1.040527
H	-3.547109	-1.645288	-0.556830
H	2.731830	0.436072	0.869762
H	-3.695680	-0.945626	-1.988341
O	4.571437	2.028068	-1.036340
H	5.362857	1.627843	-1.408393
O	2.430165	0.345782	2.304640
H	2.762015	0.999258	2.926480
O	-3.136731	-2.896203	0.283047
H	-2.197641	-3.074372	0.381496
H	-2.274361	1.522181	0.082892

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	1.386230
B1	O5	1.497949
B1	F2	1.370852
B1	F4	1.424405
O5	H23	0.963519
O5	H6	1.165558
H6	O13	1.219124
H7	O11	0.998970
H8	O19	0.966342
H9	O17	0.961492
H10	O21	0.959619
O11	H15	1.036070
O11	H12	1.015868
O13	H16	0.963338
O13	H14	1.006394
O17	H18	0.961743
O19	H20	0.961166
O21	H22	0.960899

Total SCF energy

	Value	Units
Total Energy	-782.04710138	Eh
Nuclear Repulsion	652.36769739	Eh
Electronic Energy	-1434.41479877	Eh
One Electron Energy	-2370.79541184	Eh
Two Electron Energy	936.38061307	Eh
Potential Energy	-1559.38341822	Eh
Kinetic Energy	777.33631684	Eh
Virial Ratio	2.00606016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.72637	-3.47634	1.25002
y	-0.59525	1.13490	0.53965
z	-0.84786	0.24357	-0.60429
μ [Debye]			3.78630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04710138	Eh
Dispersion correction	-0.0073801	Eh
Final Single Point Energy	-781.982793	Eh
Nuclear Repulsion	652.36769739	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF104_orca
B	-0.630216	0.199948	0.033031
F	-0.606674	-1.142399	-0.243366
F	-0.415036	0.474449	1.374089
F	0.363062	0.871008	-0.735236
O	-1.962697	0.741579	-0.392115
H	-2.815682	0.016426	-0.716271
H	1.867223	0.604006	-0.515896
H	1.474492	0.295031	2.428281
H	4.386603	2.810837	-1.561348
H	-3.615353	-3.724208	0.396783
O	2.790343	0.443048	-0.169001
H	3.472823	1.099687	-0.537382
O	-3.690833	-0.769552	-1.035951
H	-3.551733	-1.643335	-0.556358
H	2.737246	0.439513	0.865217
H	-3.707779	-0.940296	-1.983952
O	4.575396	2.029297	-1.034021
H	5.367283	1.627166	-1.403227
O	2.430304	0.359056	2.301662
H	2.760122	1.015636	2.921160
O	-3.140198	-2.899527	0.274629
H	-2.201021	-3.076889	0.373354
H	-2.272612	1.518628	0.085952

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	1.385673
B1	O5	1.499873
B1	F2	1.370710
B1	F4	1.423783
O5	H23	0.963535
O5	H6	1.165550
H6	O13	1.218953
H7	O11	0.999197
H8	O19	0.966286
H9	O17	0.961520
H10	O21	0.959579
O11	H15	1.035586
O11	H12	1.016198
O13	H16	0.963404
O13	H14	1.006407
O17	H18	0.961825
O19	H20	0.961070
O21	H22	0.960863

Total SCF energy

	Value	Units
Total Energy	-782.04710979	Eh
Nuclear Repulsion	652.25705908	Eh
Electronic Energy	-1434.30416887	Eh
One Electron Energy	-2370.56695217	Eh
Two Electron Energy	936.26278329	Eh
Potential Energy	-1559.38303230	Eh
Kinetic Energy	777.33592251	Eh
Virial Ratio	2.00606068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.73010	-3.47499	1.25512
y	-0.52489	1.08155	0.55667
z	-0.91906	0.29037	-0.62869
μ [Debye]			3.83840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04710979	Eh
Dispersion correction	-0.00738	Eh
Final Single Point Energy	-781.98277697	Eh
Nuclear Repulsion	652.25705908	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF104_orca
B	-0.630878	0.198890	0.033163
F	-0.607845	-1.143231	-0.244178
F	-0.415250	0.473180	1.374388
F	0.363600	0.869940	-0.734154
O	-1.962512	0.740932	-0.391237
H	-2.816878	0.016442	-0.712721
H	1.868628	0.603231	-0.515914
H	1.475877	0.296791	2.428207
H	4.387882	2.810502	-1.561477
H	-3.616415	-3.726492	0.394258
O	2.791748	0.442677	-0.169032
H	3.473810	1.099211	-0.537978
O	-3.691781	-0.769470	-1.035053
H	-3.553337	-1.644258	-0.557093
H	2.738438	0.439471	0.865101
H	-3.709515	-0.937264	-1.983570
O	4.576365	2.029031	-1.034132
H	5.368886	1.627069	-1.402294
O	2.431199	0.362563	2.301609
H	2.758816	1.021597	2.919902
O	-3.141732	-2.901670	0.271565
H	-2.202833	-3.077891	0.373098
H	-2.271212	1.517846	0.087576

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	1.385863
B1	O5	1.499058
B1	F2	1.370670
B1	F4	1.424103
O5	H23	0.963407
O5	H6	1.165409
H6	O13	1.219431
H7	O11	0.999127
H8	O19	0.965916
H9	O17	0.961413
H10	O21	0.959536
O11	H15	1.035511
O11	H12	1.016054
O13	H16	0.963407
O13	H14	1.006413
O17	H18	0.961876
O19	H20	0.961221
O21	H22	0.960674

Total SCF energy

	Value	Units
Total Energy	-782.04711139	Eh
Nuclear Repulsion	652.19609405	Eh
Electronic Energy	-1434.24320545	Eh
One Electron Energy	-2370.44538956	Eh
Two Electron Energy	936.20218411	Eh
Potential Energy	-1559.38434085	Eh
Kinetic Energy	777.33722945	Eh
Virial Ratio	2.00605899

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.73226	-3.47783	1.25443
y	-0.51414	1.07511	0.56097
z	-0.91845	0.29213	-0.62632
μ [Debye]			3.83850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04711139	Eh
Dispersion correction	-0.00737858	Eh
Final Single Point Energy	-781.98278064	Eh
Nuclear Repulsion	652.19609405	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF104_orca
B	-0.631601	0.195042	0.034915
F	-0.608920	-1.146245	-0.245778
F	-0.415197	0.467428	1.376954
F	0.365484	0.867383	-0.729470
O	-1.961101	0.738010	-0.388065
H	-2.816535	0.015383	-0.708930
H	1.873123	0.599676	-0.516272
H	1.478647	0.303979	2.428166
H	4.392911	2.809294	-1.562587
H	-3.620709	-3.733607	0.384968
O	2.796087	0.441312	-0.168566
H	3.477069	1.097183	-0.540096
O	-3.695947	-0.767821	-1.029984
H	-3.558027	-1.645950	-0.558059
H	2.741193	0.443838	0.865363
H	-3.721257	-0.927559	-1.979766
O	4.579605	2.027350	-1.035531
H	5.374936	1.626768	-1.399209
O	2.433379	0.374148	2.301921
H	2.755025	1.040580	2.915816
O	-3.146815	-2.908298	0.262819
H	-2.208238	-3.082880	0.368222
H	-2.268055	1.514047	0.093203

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	1.386396
B1	O5	1.497096
B1	F2	1.370530
B1	F4	1.424958
O5	H23	0.963365
O5	H6	1.164865
H6	O13	1.220594
H7	O11	0.998920
H8	O19	0.965596
H9	O17	0.961290
H10	O21	0.959495
O11	H15	1.035388
O11	H12	1.015843
O13	H16	0.963454
O13	H14	1.006402
O17	H18	0.961914
O19	H20	0.961486
O21	H22	0.960477

Total SCF energy

	Value	Units
Total Energy	-782.04710731	Eh
Nuclear Repulsion	651.98749848	Eh
Electronic Energy	-1434.03460578	Eh
One Electron Energy	-2370.03369559	Eh
Two Electron Energy	935.99908981	Eh
Potential Energy	-1559.38589186	Eh
Kinetic Energy	777.33878455	Eh
Virial Ratio	2.00605698

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.72826	-3.47974	1.24852
y	-0.47566	1.05140	0.57575
z	-0.93595	0.30430	-0.63165
μ [Debye]			3.84582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04710731	Eh
Dispersion correction	-0.00737415	Eh
Final Single Point Energy	-781.98277909	Eh
Nuclear Repulsion	651.98749848	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF104_orca
B	-0.630654	0.193718	0.035912
F	-0.608204	-1.147496	-0.244933
F	-0.414624	0.465612	1.378156
F	0.365670	0.866797	-0.728840
O	-1.960555	0.736907	-0.386251
H	-2.816620	0.015090	-0.706686
H	1.874090	0.599320	-0.515920
H	1.478632	0.306845	2.427864
H	4.394833	2.808080	-1.564078
H	-3.622861	-3.736117	0.380665
O	2.797081	0.441233	-0.168277
H	3.478123	1.097161	-0.539845
O	-3.697218	-0.766757	-1.027915
H	-3.559688	-1.645901	-0.557930
H	2.742349	0.444161	0.865801
H	-3.724537	-0.924850	-1.977789
O	4.581319	2.026733	-1.035992
H	5.376557	1.625604	-1.399123
O	2.433562	0.378876	2.302285
H	2.753294	1.047960	2.914095
O	-3.148507	-2.910963	0.259083
H	-2.209938	-3.086054	0.364540
H	-2.267052	1.513088	0.095209

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	1.386439
B1	O5	1.497302
B1	F2	1.370486
B1	F4	1.424971
O5	H23	0.963432
O5	H6	1.164708
H6	O13	1.220625
H7	O11	0.998879
H8	O19	0.965842
H9	O17	0.961330
H10	O21	0.959517
O11	H15	1.035530
O11	H12	1.015934
O13	H16	0.963328
O13	H14	1.006327
O17	H18	0.961859
O19	H20	0.961360
O21	H22	0.960567

Total SCF energy

	Value	Units
Total Energy	-782.04710125	Eh
Nuclear Repulsion	651.90296673	Eh
Electronic Energy	-1433.95006798	Eh
One Electron Energy	-2369.86532016	Eh
Two Electron Energy	935.91525218	Eh
Potential Energy	-1559.38467253	Eh
Kinetic Energy	777.33757128	Eh
Virial Ratio	2.00605854

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.72134	-3.47479	1.24655
y	-0.46493	1.04280	0.57787
z	-0.94607	0.31042	-0.63565
μ [Debye]			3.84801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04710125	Eh
Dispersion correction	-0.00737287	Eh
Final Single Point Energy	-781.98277942	Eh
Nuclear Repulsion	651.90296673	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF104_orca
B	-0.630654	0.193718	0.035912
F	-0.608204	-1.147496	-0.244933
F	-0.414624	0.465612	1.378156
F	0.365670	0.866797	-0.728840
O	-1.960555	0.736907	-0.386251
H	-2.816620	0.015090	-0.706686
H	1.874090	0.599320	-0.515920
H	1.478632	0.306845	2.427864
H	4.394833	2.808080	-1.564078
H	-3.622861	-3.736117	0.380665
O	2.797081	0.441233	-0.168277
H	3.478123	1.097161	-0.539845
O	-3.697218	-0.766757	-1.027915
H	-3.559688	-1.645901	-0.557930
H	2.742349	0.444161	0.865801
H	-3.724537	-0.924850	-1.977789
O	4.581319	2.026733	-1.035992
H	5.376557	1.625604	-1.399123
O	2.433562	0.378876	2.302285
H	2.753294	1.047960	2.914095
O	-3.148507	-2.910963	0.259083
H	-2.209938	-3.086054	0.364540
H	-2.267052	1.513088	0.095209

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	1.386439
B1	O5	1.497302
B1	F2	1.370486
B1	F4	1.424971
O5	H23	0.963432
O5	H6	1.164708
H6	O13	1.220625
H7	O11	0.998879
H8	O19	0.965842
H9	O17	0.961330
H10	O21	0.959517
O11	H15	1.035530
O11	H12	1.015934
O13	H16	0.963328
O13	H14	1.006327
O17	H18	0.961859
O19	H20	0.961360
O21	H22	0.960567

Total SCF energy

	Value	Units
Total Energy	-782.04710068	Eh
Nuclear Repulsion	651.90296673	Eh
Electronic Energy	-1433.95006742	Eh
One Electron Energy	-2369.86529763	Eh
Two Electron Energy	935.91523021	Eh
Potential Energy	-1559.38462288	Eh
Kinetic Energy	777.33752219	Eh
Virial Ratio	2.00605860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.72134	-3.47478	1.24656
y	-0.46493	1.04281	0.57788
z	-0.94607	0.31044	-0.63563
μ [Debye]			3.84802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04710068	Eh
Dispersion correction	-0.00737287	Eh
Final Single Point Energy	-781.98277886	Eh
Nuclear Repulsion	651.90296673	Eh

Report data

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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