/7H2O/7H2O-BF3/gas CONF54

Title:	/7H2O/7H2O-BF3/gas CONF54_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496583
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF54_orca
O	0.753382	1.920833	0.885568
H	1.680981	1.493279	1.147761
H	0.738210	2.102588	-0.124018
H	3.703472	1.272008	1.243355
O	2.674947	-1.419120	0.233769
H	1.953042	-1.873653	0.720282
O	-1.081036	0.164016	1.179453
H	0.005784	1.249778	1.067155
H	2.309234	-1.219997	-0.639511
H	-1.673454	0.342816	1.915163
O	2.884373	0.819744	1.454792
H	2.893250	-0.080385	0.993272
O	0.465877	-2.332024	1.556523
H	-0.062256	-2.977379	1.081870
H	-0.076620	-1.529418	1.557217
O	0.632181	2.175729	-1.641897
H	0.909026	1.293830	-1.962733
H	-0.323829	2.190301	-1.774009
O	1.113205	-0.512733	-2.105797
H	0.259041	-0.770737	-1.706646
H	1.136088	-0.908655	-2.979266
B	-1.873894	-0.069157	-0.063928
F	-1.960486	1.110207	-0.807686
F	-1.141913	-1.019922	-0.831734
F	-3.115800	-0.559281	0.246304

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	H2	1.054508
O1	H3	1.025928
O1	H8	1.020878
H4	O11	0.959256
O5	H6	0.982060
O5	H9	0.967478
O7	B22	1.492980
O7	H10	0.961352
O11	H12	1.011589
O13	H14	0.959533
O13	H15	0.968752
O16	H17	0.978430
O16	H18	0.965205
O19	H21	0.959284
O19	H20	0.977488
B22	F23	1.396987
B22	F24	1.424527
B22	F25	1.370692

Total SCF energy

	Value	Units
Total Energy	-857.98358257	Eh
Nuclear Repulsion	821.06698851	Eh
Electronic Energy	-1679.05057108	Eh
One Electron Energy	-2825.23211545	Eh
Two Electron Energy	1146.18154437	Eh
Potential Energy	-1710.77702368	Eh
Kinetic Energy	852.79344111	Eh
Virial Ratio	2.00608605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.19616	-18.92557	1.27059
y	0.84731	-0.74547	0.10184
z	1.94959	-2.58191	-0.63233
μ [Debye]			3.61669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98358257	Eh
Dispersion correction	-0.01045523	Eh
Final Single Point Energy	-857.90238433	Eh
Nuclear Repulsion	821.06698851	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF54_orca
O	0.753916	1.920705	0.887780
H	1.682854	1.494534	1.146888
H	0.736170	2.103081	-0.121613
H	3.703929	1.271807	1.240412
O	2.674597	-1.418251	0.232908
H	1.952193	-1.873719	0.718108
O	-1.080859	0.163408	1.177765
H	0.007908	1.248315	1.070142
H	2.309717	-1.219048	-0.641066
H	-1.673749	0.341583	1.914101
O	2.885220	0.820093	1.454131
H	2.893588	-0.081108	0.994693
O	0.465728	-2.329097	1.556877
H	-0.062434	-2.974585	1.083036
H	-0.078147	-1.527446	1.558880
O	0.632772	2.174275	-1.639388
H	0.907742	1.292829	-1.961908
H	-0.322851	2.190194	-1.772519
O	1.114439	-0.514165	-2.105548
H	0.260005	-0.771528	-1.704806
H	1.135783	-0.909603	-2.979650
B	-1.874749	-0.069346	-0.065161
F	-1.961650	1.109677	-0.809224
F	-1.142985	-1.019294	-0.834639
F	-3.116348	-0.560630	0.245075

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	H2	1.054364
O1	H3	1.025890
O1	H8	1.020731
H4	O11	0.959169
O5	H6	0.982211
O5	H9	0.967807
O7	B22	1.493084
O7	H10	0.962006
O11	H12	1.011591
O13	H14	0.959237
O13	H15	0.968735
O16	H17	0.978046
O16	H18	0.964983
O19	H21	0.959625
O19	H20	0.978206
B22	F23	1.396881
B22	F24	1.424772
B22	F25	1.370830

Total SCF energy

	Value	Units
Total Energy	-857.98359798	Eh
Nuclear Repulsion	821.08892714	Eh
Electronic Energy	-1679.07252512	Eh
One Electron Energy	-2825.27868465	Eh
Two Electron Energy	1146.20615954	Eh
Potential Energy	-1710.77585905	Eh
Kinetic Energy	852.79226107	Eh
Virial Ratio	2.00608746

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.20089	-18.93307	1.26782
y	0.85032	-0.74634	0.10398
z	1.96444	-2.59358	-0.62914
μ [Debye]			3.60720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98359798	Eh
Dispersion correction	-0.01045672	Eh
Final Single Point Energy	-857.90239747	Eh
Nuclear Repulsion	821.08892714	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF54_orca
O	0.754720	1.920314	0.890240
H	1.682729	1.493424	1.151840
H	0.739783	2.100900	-0.119506
H	3.704098	1.273260	1.236796
O	2.674398	-1.418083	0.231835
H	1.951253	-1.871654	0.717834
O	-1.081207	0.162513	1.176212
H	0.007702	1.248885	1.071000
H	2.309367	-1.218935	-0.642306
H	-1.674817	0.340128	1.912423
O	2.886941	0.819909	1.452955
H	2.894985	-0.079967	0.990880
O	0.465057	-2.326367	1.557653
H	-0.063446	-2.971554	1.083999
H	-0.078276	-1.524289	1.558518
O	0.631867	2.173394	-1.636695
H	0.907846	1.292548	-1.959584
H	-0.323728	2.187619	-1.769788
O	1.115091	-0.515647	-2.104842
H	0.260288	-0.772218	-1.703497
H	1.135621	-0.910943	-2.979165
B	-1.875190	-0.069561	-0.066919
F	-1.962168	1.109600	-0.810541
F	-1.143580	-1.019100	-0.837610
F	-3.116559	-0.561479	0.243553

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	H2	1.054453
O1	H3	1.025876
O1	H8	1.020552
H4	O11	0.959165
O5	H6	0.982273
O5	H9	0.968003
O7	B22	1.493199
O7	H10	0.962251
O11	H12	1.011610
O13	H14	0.959130
O13	H15	0.968783
O16	H17	0.977912
O16	H18	0.964924
O19	H21	0.959751
O19	H20	0.978568
B22	F23	1.396768
B22	F24	1.425076
B22	F25	1.370902

Total SCF energy

	Value	Units
Total Energy	-857.98364727	Eh
Nuclear Repulsion	821.14038846	Eh
Electronic Energy	-1679.12403573	Eh
One Electron Energy	-2825.37323573	Eh
Two Electron Energy	1146.24920000	Eh
Potential Energy	-1710.77460881	Eh
Kinetic Energy	852.79096154	Eh
Virial Ratio	2.00608905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.20374	-18.93836	1.26538
y	0.85439	-0.74585	0.10855
z	1.97961	-2.60718	-0.62757
μ [Debye]			3.60077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98364727	Eh
Dispersion correction	-0.01046061	Eh
Final Single Point Energy	-857.90240094	Eh
Nuclear Repulsion	821.14038846	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF54_orca
O	0.755085	1.919695	0.892481
H	1.683929	1.492577	1.151821
H	0.738791	2.101469	-0.117139
H	3.705224	1.273715	1.233002
O	2.674461	-1.417421	0.230480
H	1.951352	-1.869332	0.718005
O	-1.082428	0.161564	1.175221
H	0.008307	1.248021	1.072161
H	2.308584	-1.218613	-0.643321
H	-1.676662	0.338549	1.910669
O	2.888798	0.820126	1.451762
H	2.895823	-0.080009	0.989867
O	0.464623	-2.323447	1.557655
H	-0.064276	-2.969130	1.084771
H	-0.078137	-1.520857	1.556820
O	0.632207	2.172602	-1.634153
H	0.909693	1.291942	-1.956621
H	-0.323673	2.185114	-1.766594
O	1.114896	-0.517302	-2.103353
H	0.259369	-0.772815	-1.703355
H	1.135779	-0.912257	-2.977635
B	-1.875623	-0.069916	-0.068591
F	-1.962756	1.109777	-0.811168
F	-1.143748	-1.019392	-0.839500
F	-3.116852	-0.561952	0.242008

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	H2	1.054722
O1	H3	1.025982
O1	H8	1.020347
H4	O11	0.959245
O5	H6	0.982238
O5	H9	0.967946
O7	B22	1.493255
O7	H10	0.961936
O11	H12	1.011751
O13	H14	0.959302
O13	H15	0.968886
O16	H17	0.978032
O16	H18	0.965093
O19	H21	0.959580
O19	H20	0.978372
B22	F23	1.396670
B22	F24	1.425288
B22	F25	1.370847

Total SCF energy

	Value	Units
Total Energy	-857.98371243	Eh
Nuclear Repulsion	821.22431506	Eh
Electronic Energy	-1679.20802749	Eh
One Electron Energy	-2825.53272156	Eh
Two Electron Energy	1146.32469407	Eh
Potential Energy	-1710.77461798	Eh
Kinetic Energy	852.79090554	Eh
Virial Ratio	2.00608919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.20628	-18.94240	1.26387
y	0.85717	-0.74656	0.11060
z	1.98993	-2.61906	-0.62914
μ [Debye]			3.59952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98371243	Eh
Dispersion correction	-0.01046511	Eh
Final Single Point Energy	-857.90240744	Eh
Nuclear Repulsion	821.22431506	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF54_orca
O	0.755709	1.918671	0.895317
H	1.685242	1.491354	1.153379
H	0.739080	2.101088	-0.114340
H	3.706408	1.274990	1.227947
O	2.674144	-1.416292	0.229261
H	1.951583	-1.868783	0.716887
O	-1.083820	0.160520	1.173911
H	0.008981	1.247129	1.073897
H	2.307917	-1.218163	-0.644521
H	-1.678594	0.336425	1.908887
O	2.891269	0.820629	1.450126
H	2.897319	-0.079751	0.988277
O	0.464233	-2.318610	1.557313
H	-0.063879	-2.966390	1.086174
H	-0.080250	-1.517063	1.555458
O	0.632101	2.171203	-1.631043
H	0.910671	1.291191	-1.954535
H	-0.324046	2.182633	-1.762704
O	1.114747	-0.518374	-2.101602
H	0.259312	-0.774732	-1.702255
H	1.136537	-0.913598	-2.975612
B	-1.876493	-0.070070	-0.070388
F	-1.963160	1.110052	-0.812250
F	-1.144322	-1.019307	-0.841362
F	-3.117939	-0.562033	0.239085

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	H2	1.055096
O1	H3	1.026138
O1	H8	1.020030
H4	O11	0.959301
O5	H6	0.982152
O5	H9	0.967922
O7	B22	1.493246
O7	H10	0.961711
O11	H12	1.011941
O13	H14	0.959423
O13	H15	0.968991
O16	H17	0.978095
O16	H18	0.965237
O19	H21	0.959464
O19	H20	0.978247
B22	F23	1.396624
B22	F24	1.425316
B22	F25	1.370762

Total SCF energy

	Value	Units
Total Energy	-857.98379253	Eh
Nuclear Repulsion	821.36763341	Eh
Electronic Energy	-1679.35142595	Eh
One Electron Energy	-2825.81852428	Eh
Two Electron Energy	1146.46709833	Eh
Potential Energy	-1710.77544778	Eh
Kinetic Energy	852.79165525	Eh
Virial Ratio	2.00608840

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.21263	-18.94835	1.26428
y	0.85351	-0.74653	0.10698
z	2.00475	-2.63355	-0.62880
μ [Debye]			3.59935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98379253	Eh
Dispersion correction	-0.01047013	Eh
Final Single Point Energy	-857.9024109	Eh
Nuclear Repulsion	821.36763341	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF54_orca
O	0.755709	1.918671	0.895317
H	1.685242	1.491354	1.153379
H	0.739080	2.101088	-0.114340
H	3.706408	1.274990	1.227947
O	2.674144	-1.416292	0.229261
H	1.951583	-1.868783	0.716887
O	-1.083820	0.160520	1.173911
H	0.008981	1.247129	1.073897
H	2.307917	-1.218163	-0.644521
H	-1.678594	0.336425	1.908887
O	2.891269	0.820629	1.450126
H	2.897319	-0.079751	0.988277
O	0.464233	-2.318610	1.557313
H	-0.063879	-2.966390	1.086174
H	-0.080250	-1.517063	1.555458
O	0.632101	2.171203	-1.631043
H	0.910671	1.291191	-1.954535
H	-0.324046	2.182633	-1.762704
O	1.114747	-0.518374	-2.101602
H	0.259312	-0.774732	-1.702255
H	1.136537	-0.913598	-2.975612
B	-1.876493	-0.070070	-0.070388
F	-1.963160	1.110052	-0.812250
F	-1.144322	-1.019307	-0.841362
F	-3.117939	-0.562033	0.239085

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	H2	1.055096
O1	H3	1.026138
O1	H8	1.020030
H4	O11	0.959301
O5	H6	0.982152
O5	H9	0.967922
O7	B22	1.493246
O7	H10	0.961711
O11	H12	1.011941
O13	H14	0.959423
O13	H15	0.968991
O16	H17	0.978095
O16	H18	0.965237
O19	H21	0.959464
O19	H20	0.978247
B22	F23	1.396624
B22	F24	1.425316
B22	F25	1.370762

Total SCF energy

	Value	Units
Total Energy	-857.98379885	Eh
Nuclear Repulsion	821.36763341	Eh
Electronic Energy	-1679.35143227	Eh
One Electron Energy	-2825.81883080	Eh
Two Electron Energy	1146.46739854	Eh
Potential Energy	-1710.77585027	Eh
Kinetic Energy	852.79205142	Eh
Virial Ratio	2.00608794

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.21263	-18.94838	1.26425
y	0.85351	-0.74648	0.10703
z	2.00475	-2.63354	-0.62879
μ [Debye]			3.59929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98379885	Eh
Dispersion correction	-0.01047013	Eh
Final Single Point Energy	-857.90241722	Eh
Nuclear Repulsion	821.36763341	Eh

Report data

This HTML file

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