/6H2O/6Agua-BF3/water CONF102

Title:	/6H2O/6Agua-BF3/water CONF102_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498113
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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]

22
/6H2O/6Agua-BF3/water CONF102_orca
B	0.629050	0.532284	0.369800
F	-0.623826	0.983038	0.782294
F	1.455996	1.625631	0.114203
F	1.181311	-0.288975	1.342453
O	0.531288	-0.271029	-0.895198
H	0.094976	-1.232679	-0.820109
H	0.108054	0.226908	-1.690085
H	1.861588	2.982861	-3.035105
H	-1.603745	-0.154757	2.849378
H	-1.376673	-3.730414	1.852347
O	-0.492083	1.011288	-2.826473
H	0.031330	1.848012	-2.795624
O	-0.450420	-2.539226	-0.781537
H	-1.117564	-2.591846	-1.475808
H	-1.371635	1.256302	-2.516804
H	-0.944731	-2.676521	0.074897
O	-1.307434	-0.951341	3.300421
H	-0.346675	-0.884323	3.274931
O	1.079922	3.181637	-2.508635
H	1.328180	2.932299	-1.610954
O	-1.768037	-2.940781	1.463915
H	-1.604627	-2.230931	2.121234

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	F3	1.394481
B1	F4	1.387628
B1	O5	1.501695
B1	F2	1.393926
O5	H6	1.058668
O5	H7	1.029035
H8	O19	0.963164
H9	O17	0.962178
H10	O21	0.963102
O11	H15	0.964126
O11	H12	0.987431
O13	H16	0.998335
O13	H14	0.964294
O17	H18	0.963431
O19	H20	0.964175
O21	H22	0.981151

Solvation input


CPCM Dielectric	-0.06417868Eh
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	-781.72543289	Eh
Nuclear Repulsion	657.23674914	Eh
Electronic Energy	-1438.96218203	Eh
One Electron Energy	-2393.72477131	Eh
Two Electron Energy	954.76258928	Eh
Potential Energy	-1558.64897543	Eh
Kinetic Energy	776.92354254	Eh
Virial Ratio	2.00618065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.08223	6.29846	-0.78378
y	-6.81999	6.17613	-0.64385
z	-6.22658	4.98369	-1.24289
μ [Debye]			4.07769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72543289	Eh
Dispersion correction	-0.00768587	Eh
Final Single Point Energy	-781.66266215	Eh
CPCM Dielectric	-0.06417868	Eh
Nuclear Repulsion	657.23674914	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF102_orca
B	0.630129	0.536901	0.373980
F	-0.623441	0.987628	0.782049
F	1.453687	1.632899	0.114174
F	1.189351	-0.276406	1.349786
O	0.529678	-0.268638	-0.887837
H	0.098338	-1.230689	-0.812183
H	0.102919	0.226817	-1.682332
H	1.868271	2.982205	-3.036978
H	-1.597468	-0.161757	2.843040
H	-1.376155	-3.733461	1.856249
O	-0.492093	1.007274	-2.824588
H	0.031393	1.844553	-2.798703
O	-0.455295	-2.535897	-0.780180
H	-1.123769	-2.587290	-1.473421
H	-1.374965	1.256733	-2.527715
H	-0.949131	-2.677385	0.075412
O	-1.304839	-0.958437	3.298009
H	-0.344341	-0.895792	3.270592
O	1.082107	3.177977	-2.516184
H	1.331327	2.942169	-1.614754
O	-1.770543	-2.948241	1.463489
H	-1.610992	-2.233618	2.117559

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	F3	1.395335
B1	F4	1.387946
B1	O5	1.500388
B1	F2	1.393238
O5	H6	1.057034
O5	H7	1.028990
H8	O19	0.963124
H9	O17	0.962978
H10	O21	0.962483
O11	H15	0.964275
O11	H12	0.987797
O13	H16	0.997963
O13	H14	0.964407
O17	H18	0.962929
O19	H20	0.964516
O21	H22	0.981810

Solvation input


CPCM Dielectric	-0.06399216Eh
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	-781.72545711	Eh
Nuclear Repulsion	657.01838647	Eh
Electronic Energy	-1438.74384358	Eh
One Electron Energy	-2393.29512360	Eh
Two Electron Energy	954.55128002	Eh
Potential Energy	-1558.64948400	Eh
Kinetic Energy	776.92402689	Eh
Virial Ratio	2.00618005

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.09419	6.31100	-0.78318
y	-6.86855	6.23144	-0.63711
z	-6.25470	5.00396	-1.25074
μ [Debye]			4.08561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72545711	Eh
Dispersion correction	-0.00767925	Eh
Final Single Point Energy	-781.66272109	Eh
CPCM Dielectric	-0.06399216	Eh
Nuclear Repulsion	657.01838647	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF102_orca
B	0.631182	0.551317	0.381324
F	-0.621558	1.005051	0.785326
F	1.453991	1.647864	0.112946
F	1.199261	-0.249641	1.362529
O	0.525528	-0.261367	-0.873324
H	0.094467	-1.220596	-0.799094
H	0.100333	0.230703	-1.670806
H	1.877728	2.978349	-3.045563
H	-1.586425	-0.176334	2.829831
H	-1.383276	-3.747242	1.855541
O	-0.490305	1.000875	-2.822192
H	0.033227	1.838703	-2.800933
O	-0.462471	-2.529255	-0.773585
H	-1.131598	-2.580261	-1.466298
H	-1.377758	1.254916	-2.542590
H	-0.957094	-2.679097	0.079726
O	-1.301257	-0.973829	3.289692
H	-0.340655	-0.917671	3.263415
O	1.087431	3.175460	-2.531408
H	1.335328	2.949988	-1.626766
O	-1.778534	-2.962417	1.464160
H	-1.613525	-2.247733	2.117437

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	F3	1.396945
B1	F4	1.388168
B1	O5	1.498586
B1	F2	1.392282
O5	H6	1.054250
O5	H7	1.029029
H8	O19	0.963212
H9	O17	0.963738
H10	O21	0.961955
O11	H15	0.964514
O11	H12	0.988177
O13	H16	0.997619
O13	H14	0.964460
O17	H18	0.962601
O19	H20	0.964711
O21	H22	0.982228

Solvation input


CPCM Dielectric	-0.06402005Eh
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	-781.72544688	Eh
Nuclear Repulsion	656.52840375	Eh
Electronic Energy	-1438.25385063	Eh
One Electron Energy	-2392.30534910	Eh
Two Electron Energy	954.05149847	Eh
Potential Energy	-1558.65111260	Eh
Kinetic Energy	776.92566572	Eh
Virial Ratio	2.00617792

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.11508	6.33205	-0.78302
y	-7.01755	6.36168	-0.65587
z	-6.31084	5.04464	-1.26620
μ [Debye]			4.13504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72544688	Eh
Dispersion correction	-0.00766859	Eh
Final Single Point Energy	-781.66275832	Eh
CPCM Dielectric	-0.06402005	Eh
Nuclear Repulsion	656.52840375	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF102_orca
B	0.636042	0.623133	0.412669
F	-0.611677	1.083145	0.814937
F	1.450423	1.720640	0.091472
F	1.247422	-0.122746	1.414351
O	0.507119	-0.227251	-0.808843
H	0.081703	-1.177875	-0.732168
H	0.080076	0.246464	-1.617362
H	1.921232	2.955249	-3.079824
H	-1.532011	-0.242597	2.771317
H	-1.409707	-3.809227	1.856292
O	-0.477482	0.971114	-2.812334
H	0.050050	1.807568	-2.820050
O	-0.495779	-2.500493	-0.745885
H	-1.170412	-2.536001	-1.434495
H	-1.382094	1.250367	-2.606814
H	-0.988532	-2.693563	0.100448
O	-1.284391	-1.043848	3.251698
H	-0.321706	-1.024299	3.230293
O	1.109087	3.158856	-2.600610
H	1.345491	2.992648	-1.676883
O	-1.818006	-3.031236	1.466453
H	-1.643542	-2.311181	2.114220

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	F3	1.403889
B1	F4	1.390499
B1	O5	1.493943
B1	F2	1.389328
O5	H6	1.044291
O5	H7	1.029793
H8	O19	0.964718
H9	O17	0.966481
H10	O21	0.961224
O11	H15	0.968785
O11	H12	0.988941
O13	H16	0.998179
O13	H14	0.964663
O17	H18	0.963121
O19	H20	0.967876
O21	H22	0.984134

Solvation input


CPCM Dielectric	-0.06417727Eh
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	-781.72491718	Eh
Nuclear Repulsion	653.99651817	Eh
Electronic Energy	-1435.72143535	Eh
One Electron Energy	-2387.21636152	Eh
Two Electron Energy	951.49492617	Eh
Potential Energy	-1558.62231854	Eh
Kinetic Energy	776.89740136	Eh
Virial Ratio	2.00621384

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.20785	6.42966	-0.77818
y	-7.71498	6.99299	-0.72198
z	-6.53317	5.22181	-1.31136
μ [Debye]			4.28841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72491718	Eh
Dispersion correction	-0.00762019	Eh
Final Single Point Energy	-781.66238369	Eh
CPCM Dielectric	-0.06417727	Eh
Nuclear Repulsion	653.99651817	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF102_orca
B	0.635612	0.603770	0.403760
F	-0.611772	1.061881	0.814193
F	1.453107	1.698078	0.095311
F	1.232574	-0.162830	1.395329
O	0.512094	-0.235268	-0.828768
H	0.082619	-1.188436	-0.750706
H	0.088547	0.244117	-1.635838
H	1.903607	2.960421	-3.071891
H	-1.550328	-0.222708	2.788290
H	-1.402701	-3.794116	1.854127
O	-0.479121	0.981044	-2.816844
H	0.046958	1.817467	-2.815824
O	-0.484793	-2.508239	-0.751288
H	-1.155586	-2.545972	-1.443194
H	-1.374495	1.249101	-2.581029
H	-0.979785	-2.688459	0.095797
O	-1.290069	-1.022128	3.260592
H	-0.328156	-0.991039	3.238397
O	1.101343	3.166030	-2.579694
H	1.338745	2.974801	-1.664535
O	-1.808376	-3.013083	1.466246
H	-1.636514	-2.295860	2.116605

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	F3	1.400339
B1	F4	1.388254
B1	O5	1.496117
B1	F2	1.390787
O5	H6	1.048366
O5	H7	1.029837
H8	O19	0.963411
H9	O17	0.964301
H10	O21	0.961788
O11	H15	0.963928
O11	H12	0.988111
O13	H16	0.997522
O13	H14	0.964428
O17	H18	0.962671
O19	H20	0.964595
O21	H22	0.983317

Solvation input


CPCM Dielectric	-0.06415397Eh
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	-781.72529883	Eh
Nuclear Repulsion	654.87495047	Eh
Electronic Energy	-1436.60024931	Eh
One Electron Energy	-2388.95000319	Eh
Two Electron Energy	952.34975389	Eh
Potential Energy	-1558.64570954	Eh
Kinetic Energy	776.92041071	Eh
Virial Ratio	2.00618453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.19083	6.41046	-0.78037
y	-7.51600	6.80835	-0.70765
z	-6.47127	5.17290	-1.29837
μ [Debye]			4.24984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72529883	Eh
Dispersion correction	-0.00763768	Eh
Final Single Point Energy	-781.66269081	Eh
CPCM Dielectric	-0.06415397	Eh
Nuclear Repulsion	654.87495047	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF102_orca
B	0.639841	0.618720	0.411452
F	-0.603435	1.078458	0.834578
F	1.456207	1.708503	0.087934
F	1.242275	-0.144658	1.400818
O	0.507216	-0.226575	-0.817402
H	0.074879	-1.178027	-0.735379
H	0.087852	0.250237	-1.629009
H	1.906563	2.951352	-3.080161
H	-1.542254	-0.233254	2.775376
H	-1.409869	-3.811450	1.849481
O	-0.471979	0.976509	-2.816890
H	0.052834	1.813147	-2.822034
O	-0.489408	-2.501561	-0.741967
H	-1.157724	-2.531530	-1.436588
H	-1.369214	1.245255	-2.591315
H	-0.986550	-2.690551	0.101954
O	-1.288905	-1.032272	3.250844
H	-0.326436	-1.009444	3.231270
O	1.102299	3.165651	-2.595064
H	1.331342	2.983045	-1.676267
O	-1.819409	-3.028833	1.467916
H	-1.642751	-2.313925	2.119418

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	F3	1.399551
B1	F4	1.387270
B1	O5	1.497396
B1	F2	1.391449
O5	H6	1.048286
O5	H7	1.030496
H8	O19	0.963371
H9	O17	0.963683
H10	O21	0.962187
O11	H15	0.963400
O11	H12	0.987633
O13	H16	0.997532
O13	H14	0.964387
O17	H18	0.962939
O19	H20	0.964362
O21	H22	0.983238

Solvation input


CPCM Dielectric	-0.06435925Eh
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	-781.72529437	Eh
Nuclear Repulsion	654.37506973	Eh
Electronic Energy	-1436.10036410	Eh
One Electron Energy	-2387.94075024	Eh
Two Electron Energy	951.84038614	Eh
Potential Energy	-1558.65013339	Eh
Kinetic Energy	776.92483902	Eh
Virial Ratio	2.00617879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.23836	6.45562	-0.78274
y	-7.64343	6.92115	-0.72228
z	-6.53252	5.21716	-1.31536
μ [Debye]			4.30199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72529437	Eh
Dispersion correction	-0.00762946	Eh
Final Single Point Energy	-781.66272216	Eh
CPCM Dielectric	-0.06435925	Eh
Nuclear Repulsion	654.37506973	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF102_orca
B	0.649670	0.641549	0.426380
F	-0.586767	1.104358	0.871944
F	1.464038	1.723197	0.081826
F	1.258522	-0.121493	1.409949
O	0.498794	-0.210596	-0.798631
H	0.061925	-1.159533	-0.709377
H	0.087448	0.263061	-1.617704
H	1.905493	2.941232	-3.099390
H	-1.530536	-0.253069	2.751412
H	-1.422549	-3.841115	1.843656
O	-0.456979	0.968598	-2.818892
H	0.063989	1.807051	-2.835999
O	-0.497185	-2.487953	-0.724165
H	-1.159266	-2.507432	-1.425026
H	-1.358479	1.236666	-2.608548
H	-0.998905	-2.691798	0.113735
O	-1.285469	-1.049486	3.234265
H	-0.322567	-1.036535	3.219491
O	1.100194	3.167202	-2.621572
H	1.320402	2.996760	-1.698587
O	-1.839327	-3.057239	1.470960
H	-1.659302	-2.344232	2.123130

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	F3	1.397095
B1	F4	1.385764
B1	O5	1.499856
B1	F2	1.393376
O5	H6	1.048476
O5	H7	1.031716
H8	O19	0.963265
H9	O17	0.963060
H10	O21	0.962844
O11	H15	0.963746
O11	H12	0.987271
O13	H16	0.997673
O13	H14	0.964332
O17	H18	0.963102
O19	H20	0.964076
O21	H22	0.982911

Solvation input


CPCM Dielectric	-0.06471399Eh
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	-781.72519528	Eh
Nuclear Repulsion	653.47194642	Eh
Electronic Energy	-1435.19714169	Eh
One Electron Energy	-2386.12702409	Eh
Two Electron Energy	950.92988240	Eh
Potential Energy	-1558.64987949	Eh
Kinetic Energy	776.92468421	Eh
Virial Ratio	2.00617886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33659	6.54837	-0.78822
y	-7.82593	7.09102	-0.73491
z	-6.66329	5.30312	-1.36017
μ [Debye]			4.41091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72519528	Eh
Dispersion correction	-0.00761453	Eh
Final Single Point Energy	-781.6627244	Eh
CPCM Dielectric	-0.06471399	Eh
Nuclear Repulsion	653.47194642	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF102_orca
B	0.649670	0.641549	0.426380
F	-0.586767	1.104358	0.871944
F	1.464038	1.723197	0.081826
F	1.258522	-0.121493	1.409949
O	0.498794	-0.210596	-0.798631
H	0.061925	-1.159533	-0.709377
H	0.087448	0.263061	-1.617704
H	1.905493	2.941232	-3.099390
H	-1.530536	-0.253069	2.751412
H	-1.422549	-3.841115	1.843656
O	-0.456979	0.968598	-2.818892
H	0.063989	1.807051	-2.835999
O	-0.497185	-2.487953	-0.724165
H	-1.159266	-2.507432	-1.425026
H	-1.358479	1.236666	-2.608548
H	-0.998905	-2.691798	0.113735
O	-1.285469	-1.049486	3.234265
H	-0.322567	-1.036535	3.219491
O	1.100194	3.167202	-2.621572
H	1.320402	2.996760	-1.698587
O	-1.839327	-3.057239	1.470960
H	-1.659302	-2.344232	2.123130

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	F3	1.397095
B1	F4	1.385764
B1	O5	1.499856
B1	F2	1.393376
O5	H6	1.048476
O5	H7	1.031716
H8	O19	0.963265
H9	O17	0.963060
H10	O21	0.962844
O11	H15	0.963746
O11	H12	0.987271
O13	H16	0.997673
O13	H14	0.964332
O17	H18	0.963102
O19	H20	0.964076
O21	H22	0.982911

Solvation input


CPCM Dielectric	-0.06471437Eh
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	-781.72518761	Eh
Nuclear Repulsion	653.47194642	Eh
Electronic Energy	-1435.19713403	Eh
One Electron Energy	-2386.12617794	Eh
Two Electron Energy	950.92904391	Eh
Potential Energy	-1558.64937183	Eh
Kinetic Energy	776.92418422	Eh
Virial Ratio	2.00617950

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33659	6.54844	-0.78814
y	-7.82593	7.09113	-0.73480
z	-6.66329	5.30305	-1.36024
μ [Debye]			4.41084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72518761	Eh
Dispersion correction	-0.00761453	Eh
Final Single Point Energy	-781.66271674	Eh
CPCM Dielectric	-0.06471437	Eh
Nuclear Repulsion	653.47194642	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