/8H2O/8h2O-BF3/water CONF197

Title:	/8H2O/8h2O-BF3/water CONF197_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495873
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/water CONF197_orca
B	0.720991	-1.913399	0.217634
F	0.499671	-1.543636	-1.110545
F	0.424931	-3.252328	0.393753
F	2.041205	-1.645204	0.574427
O	-0.163838	-1.124066	1.146563
H	-1.184582	-1.144734	0.939142
H	0.106596	-0.156246	1.348804
H	-1.320545	3.623986	1.134711
H	-0.010786	1.678623	-1.633957
O	0.453387	1.286845	1.656126
H	0.922945	1.395973	2.489133
O	-2.620468	-1.111280	0.664041
H	-2.799606	-1.753393	-0.032191
H	-0.354777	1.871076	1.705712
H	-2.775462	-0.223887	0.251610
O	-1.671894	2.846971	1.582747
H	-2.172879	2.370079	0.884354
O	-0.782706	1.251724	-2.081430
H	-0.557121	0.317028	-2.098363
O	-2.790218	1.337893	-0.372046
H	-3.593903	1.607755	-0.828944
H	-2.063963	1.332757	-1.054908
O	3.242380	0.400446	-1.496831
H	2.803046	-0.021789	-2.242066
H	3.093701	-0.211007	-0.767288
O	1.344715	2.318541	-0.815484
H	1.123109	2.048903	0.093023
H	2.047976	1.692981	-1.081433

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	1.382534
B1	F2	1.396340
B1	F4	1.393626
B1	O5	1.506280
O5	H6	1.041810
O5	H7	1.025042
H8	O16	0.963294
H9	O18	0.989108
O10	H11	0.962442
O10	H14	0.998456
O12	H15	0.990752
O12	H13	0.963918
O16	H17	0.982937
O18	H19	0.961682
O20	H22	0.996882
O20	H21	0.963063
O23	H24	0.962638
O23	H25	0.963438
O26	H27	0.973241
O26	H28	0.978075

Solvation input


CPCM Dielectric	-0.08063758Eh
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	-934.31480178	Eh
Nuclear Repulsion	938.78712824	Eh
Electronic Energy	-1873.10193002	Eh
One Electron Energy	-3164.87892138	Eh
Two Electron Energy	1291.77699136	Eh
Potential Energy	-1862.83760359	Eh
Kinetic Energy	928.52280181	Eh
Virial Ratio	2.00623787

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.17848	7.76595	-2.41252
y	21.77948	-19.76229	2.01718
z	-1.04571	0.98890	-0.05681
μ [Debye]			7.99457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31480178	Eh
Dispersion correction	-0.01171148	Eh
Final Single Point Energy	-934.23115903	Eh
CPCM Dielectric	-0.08063758	Eh
Nuclear Repulsion	938.78712824	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF197_orca
B	0.719383	-1.911654	0.218724
F	0.497075	-1.543427	-1.109322
F	0.424916	-3.252229	0.393310
F	2.038714	-1.642703	0.575868
O	-0.165595	-1.124570	1.147620
H	-1.186651	-1.145684	0.940417
H	0.104898	-0.157001	1.351273
H	-1.326439	3.628693	1.143228
H	-0.010539	1.679301	-1.637510
O	0.454236	1.285926	1.655158
H	0.924268	1.395110	2.489340
O	-2.621737	-1.112632	0.662980
H	-2.798991	-1.753193	-0.035104
H	-0.353858	1.870313	1.705085
H	-2.775762	-0.224864	0.251266
O	-1.672171	2.845033	1.583876
H	-2.170593	2.371201	0.881792
O	-0.782456	1.249561	-2.082231
H	-0.557478	0.313580	-2.088913
O	-2.789773	1.336333	-0.372569
H	-3.592762	1.607135	-0.830030
H	-2.062392	1.334653	-1.054242
O	3.243828	0.401273	-1.497617
H	2.807110	-0.021008	-2.244497
H	3.092547	-0.210409	-0.768727
O	1.346234	2.319087	-0.818179
H	1.126091	2.048692	0.090110
H	2.049805	1.694099	-1.084808

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	1.383594
B1	F2	1.395965
B1	F4	1.393026
B1	O5	1.505169
O5	H6	1.042082
O5	H7	1.025100
H8	O16	0.963236
H9	O18	0.989095
O10	H11	0.963696
O10	H14	0.998507
O12	H15	0.990638
O12	H13	0.963877
O16	H17	0.982783
O18	H19	0.962663
O20	H22	0.996877
O20	H21	0.963014
O23	H24	0.962743
O23	H25	0.963494
O26	H27	0.972916
O26	H28	0.978117

Solvation input


CPCM Dielectric	-0.08067588Eh
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	-934.31487203	Eh
Nuclear Repulsion	938.80226826	Eh
Electronic Energy	-1873.11714029	Eh
One Electron Energy	-3164.91604373	Eh
Two Electron Energy	1291.79890344	Eh
Potential Energy	-1862.83561835	Eh
Kinetic Energy	928.52074632	Eh
Virial Ratio	2.00624017

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.16246	7.75351	-2.40895
y	21.77990	-19.74581	2.03409
z	-1.04636	0.99870	-0.04766
μ [Debye]			8.01486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31487203	Eh
Dispersion correction	-0.01170978	Eh
Final Single Point Energy	-934.2312098	Eh
CPCM Dielectric	-0.08067588	Eh
Nuclear Repulsion	938.80226826	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF197_orca
B	0.715910	-1.908710	0.221610
F	0.492917	-1.542467	-1.106481
F	0.422962	-3.251639	0.394395
F	2.033879	-1.638891	0.579633
O	-0.169646	-1.124441	1.149154
H	-1.190807	-1.145937	0.940318
H	0.101431	-0.156799	1.352911
H	-1.332455	3.631382	1.149139
H	-0.010225	1.678195	-1.636927
O	0.455280	1.284690	1.654050
H	0.925176	1.392793	2.489516
O	-2.624257	-1.113998	0.660868
H	-2.799414	-1.753693	-0.038594
H	-0.352372	1.869729	1.704841
H	-2.776639	-0.226330	0.248400
O	-1.672932	2.844926	1.588264
H	-2.171850	2.369620	0.887671
O	-0.780923	1.246535	-2.081308
H	-0.554298	0.310100	-2.081616
O	-2.788119	1.336025	-0.372193
H	-3.590633	1.607236	-0.830205
H	-2.062066	1.329310	-1.055123
O	3.247592	0.403284	-1.501520
H	2.811619	-0.019306	-2.248719
H	3.095250	-0.208191	-0.772622
O	1.351312	2.321126	-0.823728
H	1.130768	2.050850	0.084115
H	2.054453	1.695218	-1.089562

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	1.385327
B1	F2	1.395595
B1	F4	1.392130
B1	O5	1.503205
O5	H6	1.042518
O5	H7	1.025344
H8	O16	0.962948
H9	O18	0.988828
O10	H11	0.964620
O10	H14	0.998575
O12	H15	0.990608
O12	H13	0.963917
O16	H17	0.982683
O18	H19	0.963467
O20	H22	0.996791
O20	H21	0.962995
O23	H24	0.962788
O23	H25	0.963536
O26	H27	0.972557
O26	H28	0.978180

Solvation input


CPCM Dielectric	-0.08086580Eh
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	-934.31483722	Eh
Nuclear Repulsion	938.72829565	Eh
Electronic Energy	-1873.04313286	Eh
One Electron Energy	-3164.76727813	Eh
Two Electron Energy	1291.72414526	Eh
Potential Energy	-1862.83426571	Eh
Kinetic Energy	928.51942849	Eh
Virial Ratio	2.00624156

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13353	7.72467	-2.40886
y	21.76131	-19.72469	2.03662
z	-1.06522	1.02027	-0.04495
μ [Debye]			8.01875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31483722	Eh
Dispersion correction	-0.0117055	Eh
Final Single Point Energy	-934.23120501	Eh
CPCM Dielectric	-0.0808658	Eh
Nuclear Repulsion	938.72829565	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF197_orca
B	0.713707	-1.907298	0.223678
F	0.490636	-1.541504	-1.104667
F	0.420607	-3.250737	0.396805
F	2.031531	-1.637469	0.581360
O	-0.172029	-1.123666	1.150449
H	-1.193295	-1.145639	0.940711
H	0.099523	-0.155734	1.353323
H	-1.332728	3.630519	1.156053
H	-0.006131	1.674022	-1.640437
O	0.454849	1.284595	1.653739
H	0.924726	1.392491	2.488747
O	-2.625300	-1.115641	0.659234
H	-2.800106	-1.754811	-0.040891
H	-0.352839	1.869263	1.705483
H	-2.778547	-0.227663	0.247552
O	-1.676123	2.843611	1.591983
H	-2.173210	2.370526	0.888800
O	-0.780312	1.243164	-2.079201
H	-0.553944	0.307041	-2.081363
O	-2.788347	1.334191	-0.371551
H	-3.589701	1.605030	-0.831845
H	-2.059081	1.334309	-1.051143
O	3.249802	0.404874	-1.504507
H	2.814176	-0.017932	-2.251752
H	3.098200	-0.206938	-0.775796
O	1.353864	2.322386	-0.826896
H	1.134217	2.052472	0.081109
H	2.057769	1.697156	-1.092693

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	1.385896
B1	F2	1.395731
B1	F4	1.391907
B1	O5	1.502502
O5	H6	1.042812
O5	H7	1.025568
H8	O16	0.962901
H9	O18	0.988690
O10	H11	0.964191
O10	H14	0.998436
O12	H15	0.990693
O12	H13	0.963987
O16	H17	0.982533
O18	H19	0.963106
O20	H21	0.963012
O20	H22	0.996832
O23	H24	0.962762
O23	H25	0.963492
O26	H27	0.972405
O26	H28	0.978286

Solvation input


CPCM Dielectric	-0.08083678Eh
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	-934.31492024	Eh
Nuclear Repulsion	938.66983031	Eh
Electronic Energy	-1872.98475055	Eh
One Electron Energy	-3164.66242269	Eh
Two Electron Energy	1291.67767214	Eh
Potential Energy	-1862.83769864	Eh
Kinetic Energy	928.52277840	Eh
Virial Ratio	2.00623802

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.10540	7.71126	-2.39415
y	21.75687	-19.70831	2.04857
z	-1.08620	1.03243	-0.05377
μ [Debye]			8.01028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31492024	Eh
Dispersion correction	-0.011701	Eh
Final Single Point Energy	-934.231338	Eh
CPCM Dielectric	-0.08083678	Eh
Nuclear Repulsion	938.66983031	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF197_orca
B	0.712853	-1.907021	0.224131
F	0.490205	-1.540627	-1.104462
F	0.420066	-3.250136	0.397613
F	2.031066	-1.636964	0.581227
O	-0.173177	-1.123370	1.151216
H	-1.194587	-1.145513	0.941427
H	0.098561	-0.155421	1.354339
H	-1.335022	3.630955	1.159576
H	-0.007214	1.674710	-1.638817
O	0.454918	1.284621	1.653508
H	0.924547	1.392382	2.487949
O	-2.625948	-1.115526	0.658571
H	-2.800644	-1.754523	-0.041769
H	-0.352349	1.869388	1.705407
H	-2.779214	-0.226951	0.247781
O	-1.676485	2.841904	1.593594
H	-2.172616	2.370183	0.889003
O	-0.778368	1.241357	-2.080507
H	-0.551486	0.305765	-2.078334
O	-2.787398	1.334477	-0.372177
H	-3.589487	1.605456	-0.831133
H	-2.059677	1.331115	-1.053478
O	3.250700	0.404843	-1.505389
H	2.816169	-0.017407	-2.253580
H	3.097541	-0.207018	-0.777101
O	1.354828	2.322936	-0.828019
H	1.135957	2.053649	0.080354
H	2.058173	1.697356	-1.094647

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	1.385561
B1	F2	1.396057
B1	F4	1.392169
B1	O5	1.502879
O5	H6	1.042967
O5	H7	1.025683
H8	O16	0.963104
H9	O18	0.988718
O10	H11	0.963564
O10	H14	0.998161
O12	H15	0.990860
O12	H13	0.964008
O16	H17	0.982403
O18	H19	0.962711
O20	H22	0.996875
O20	H21	0.963025
O23	H24	0.962758
O23	H25	0.963450
O26	H27	0.972400
O26	H28	0.978333

Solvation input


CPCM Dielectric	-0.08088023Eh
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	-934.31485755	Eh
Nuclear Repulsion	938.65045241	Eh
Electronic Energy	-1872.96530996	Eh
One Electron Energy	-3164.62388403	Eh
Two Electron Energy	1291.65857407	Eh
Potential Energy	-1862.83677057	Eh
Kinetic Energy	928.52191302	Eh
Virial Ratio	2.00623889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.10405	7.70318	-2.40087
y	21.75457	-19.70272	2.05185
z	-1.08544	1.03697	-0.04847
μ [Debye]			8.02847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31485755	Eh
Dispersion correction	-0.01170017	Eh
Final Single Point Energy	-934.23128542	Eh
CPCM Dielectric	-0.08088023	Eh
Nuclear Repulsion	938.65045241	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF197_orca
B	0.710968	-1.905786	0.225681
F	0.488841	-1.539707	-1.103379
F	0.419824	-3.249258	0.398548
F	2.028908	-1.634353	0.582980
O	-0.176148	-1.122892	1.152314
H	-1.197618	-1.145194	0.941164
H	0.095834	-0.154803	1.355477
H	-1.340878	3.631957	1.163798
H	-0.003536	1.673709	-1.643703
O	0.455282	1.284322	1.652700
H	0.924758	1.390801	2.487426
O	-2.627907	-1.115306	0.657356
H	-2.800668	-1.754961	-0.042845
H	-0.351774	1.869017	1.705594
H	-2.779110	-0.226879	0.245197
O	-1.676901	2.840504	1.597695
H	-2.173724	2.367959	0.894283
O	-0.776397	1.237843	-2.079863
H	-0.550428	0.301958	-2.072121
O	-2.786538	1.335140	-0.372022
H	-3.587763	1.606137	-0.832472
H	-2.057849	1.330147	-1.052210
O	3.252120	0.405316	-1.508620
H	2.818233	-0.017416	-2.256903
H	3.099015	-0.206297	-0.780114
O	1.357395	2.324289	-0.830905
H	1.136713	2.055797	0.077114
H	2.061262	1.698580	-1.095887

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	1.385484
B1	F2	1.396336
B1	F4	1.392230
B1	O5	1.502846
O5	H6	1.043304
O5	H7	1.025888
H8	O16	0.963107
H9	O18	0.988701
O10	H11	0.963594
O10	H14	0.998001
O12	H15	0.990979
O12	H13	0.963995
O16	H17	0.982304
O18	H19	0.962810
O20	H22	0.996829
O20	H21	0.963024
O23	H24	0.962750
O23	H25	0.963448
O26	H27	0.972259
O26	H28	0.978343

Solvation input


CPCM Dielectric	-0.08086179Eh
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	-934.31485668	Eh
Nuclear Repulsion	938.61606394	Eh
Electronic Energy	-1872.93092062	Eh
One Electron Energy	-3164.55880305	Eh
Two Electron Energy	1291.62788243	Eh
Potential Energy	-1862.83583551	Eh
Kinetic Energy	928.52097883	Eh
Virial Ratio	2.00623990

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.09233	7.68962	-2.40271
y	21.74279	-19.69093	2.05186
z	-1.09590	1.04787	-0.04803
μ [Debye]			8.03202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31485668	Eh
Dispersion correction	-0.01169828	Eh
Final Single Point Energy	-934.23130479	Eh
CPCM Dielectric	-0.08086179	Eh
Nuclear Repulsion	938.61606394	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF197_orca
B	0.710968	-1.905786	0.225681
F	0.488841	-1.539707	-1.103379
F	0.419824	-3.249258	0.398548
F	2.028908	-1.634353	0.582980
O	-0.176148	-1.122892	1.152314
H	-1.197618	-1.145194	0.941164
H	0.095834	-0.154803	1.355477
H	-1.340878	3.631957	1.163798
H	-0.003536	1.673709	-1.643703
O	0.455282	1.284322	1.652700
H	0.924758	1.390801	2.487426
O	-2.627907	-1.115306	0.657356
H	-2.800668	-1.754961	-0.042845
H	-0.351774	1.869017	1.705594
H	-2.779110	-0.226879	0.245197
O	-1.676901	2.840504	1.597695
H	-2.173724	2.367959	0.894283
O	-0.776397	1.237843	-2.079863
H	-0.550428	0.301958	-2.072121
O	-2.786538	1.335140	-0.372022
H	-3.587763	1.606137	-0.832472
H	-2.057849	1.330147	-1.052210
O	3.252120	0.405316	-1.508620
H	2.818233	-0.017416	-2.256903
H	3.099015	-0.206297	-0.780114
O	1.357395	2.324289	-0.830905
H	1.136713	2.055797	0.077114
H	2.061262	1.698580	-1.095887

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	1.385484
B1	F2	1.396336
B1	F4	1.392230
B1	O5	1.502846
O5	H6	1.043304
O5	H7	1.025888
H8	O16	0.963107
H9	O18	0.988701
O10	H11	0.963594
O10	H14	0.998001
O12	H15	0.990979
O12	H13	0.963995
O16	H17	0.982304
O18	H19	0.962810
O20	H22	0.996829
O20	H21	0.963024
O23	H24	0.962750
O23	H25	0.963448
O26	H27	0.972259
O26	H28	0.978343

Solvation input


CPCM Dielectric	-0.08087134Eh
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	-934.31486293	Eh
Nuclear Repulsion	938.61606394	Eh
Electronic Energy	-1872.93092687	Eh
One Electron Energy	-3164.55929633	Eh
Two Electron Energy	1291.62836946	Eh
Potential Energy	-1862.83585083	Eh
Kinetic Energy	928.52098791	Eh
Virial Ratio	2.00623990

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.09233	7.68950	-2.40283
y	21.74279	-19.69035	2.05244
z	-1.09590	1.04779	-0.04811
μ [Debye]			8.03322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31486293	Eh
Dispersion correction	-0.01169828	Eh
Final Single Point Energy	-934.23131103	Eh
CPCM Dielectric	-0.08087134	Eh
Nuclear Repulsion	938.61606394	Eh

Report data

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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