/7H2O/7H2O-solo/water CONF23

Title:	/7H2O/7H2O-solo/water CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496065
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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
/7H2O/7H2O-solo/water CONF23_orca
O	-0.104343	2.140736	0.174025
H	-0.958269	1.664906	0.247887
H	0.540970	1.549356	0.598248
H	0.281002	1.805681	-1.495023
O	-2.420559	0.615785	0.310613
H	-2.483352	0.448510	1.257415
O	-1.038114	-1.662921	-0.418867
H	-0.178643	-1.439159	-0.847861
H	-1.993272	-0.196088	-0.034754
H	-1.423788	-2.385534	-0.925762
O	0.506924	1.490098	-2.401243
H	1.279816	1.999501	-2.657548
O	1.399107	-0.899045	-1.367739
H	1.685309	-0.588456	-0.492947
H	1.127273	-0.078304	-1.829063
O	-0.194319	-1.613030	2.225026
H	0.321256	-2.406796	2.395959
H	-0.570437	-1.752838	1.335479
O	1.633123	0.193589	1.288208
H	1.022588	-0.442026	1.722990
H	2.352969	0.350891	1.908821

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	0.980336
O1	H3	0.972689
H4	O11	0.985834
O5	H9	0.980301
O5	H6	0.963513
O7	H8	0.986304
O7	H10	0.963253
O11	H12	0.960492
O13	H14	0.971410
O13	H15	0.979964
O16	H18	0.975861
O16	H17	0.961821
O19	H21	0.963370
O19	H20	0.982749

Solvation input


CPCM Dielectric	-0.06263996Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00938402	Eh
Nuclear Repulsion	393.54762749	Eh
Electronic Energy	-927.55701152	Eh
One Electron Energy	-1520.09617522	Eh
Two Electron Energy	592.53916370	Eh
Potential Energy	-1064.66729332	Eh
Kinetic Energy	530.65790930	Eh
Virial Ratio	2.00631570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19842	-0.07490	1.12351
y	-1.66537	-0.29407	-1.95944
z	1.30164	0.17670	1.47835
μ [Debye]			6.86154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00938402	Eh
Dispersion correction	-0.00757163	Eh
Final Single Point Energy	-533.95794385	Eh
CPCM Dielectric	-0.06263996	Eh
Nuclear Repulsion	393.54762749	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF23_orca
O	-0.099697	2.139620	0.170143
H	-0.954337	1.666101	0.240190
H	0.536097	1.550960	0.615032
H	0.275276	1.807634	-1.498589
O	-2.413103	0.614811	0.307737
H	-2.490514	0.455731	1.254209
O	-1.039961	-1.661488	-0.420661
H	-0.173619	-1.448003	-0.841847
H	-1.995493	-0.203593	-0.028963
H	-1.418116	-2.390887	-0.921483
O	0.507264	1.495546	-2.403852
H	1.289450	1.999943	-2.645940
O	1.387610	-0.899222	-1.365856
H	1.683925	-0.586767	-0.495003
H	1.119907	-0.075821	-1.827142
O	-0.190670	-1.611302	2.222979
H	0.319882	-2.407954	2.397760
H	-0.568375	-1.753491	1.333191
O	1.637038	0.193157	1.280612
H	1.020308	-0.436049	1.716217
H	2.352362	0.345925	1.905156

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	0.979559
O1	H3	0.974002
H4	O11	0.985250
O5	H9	0.978545
O5	H6	0.962865
O7	H8	0.986672
O7	H10	0.962209
O11	H12	0.961685
O13	H14	0.971502
O13	H15	0.981040
O16	H18	0.977037
O16	H17	0.962219
O19	H21	0.961812
O19	H20	0.982857

Solvation input


CPCM Dielectric	-0.06239677Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00957989	Eh
Nuclear Repulsion	393.85308224	Eh
Electronic Energy	-927.86266213	Eh
One Electron Energy	-1520.72665346	Eh
Two Electron Energy	592.86399133	Eh
Potential Energy	-1064.67308952	Eh
Kinetic Energy	530.66350963	Eh
Virial Ratio	2.00630545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18178	-0.06853	1.11325
y	-1.68013	-0.29325	-1.97338
z	1.34891	0.17733	1.52623
μ [Debye]			6.94379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00957989	Eh
Dispersion correction	-0.00757831	Eh
Final Single Point Energy	-533.95801413	Eh
CPCM Dielectric	-0.06239677	Eh
Nuclear Repulsion	393.85308224	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF23_orca
O	-0.100015	2.141493	0.169860
H	-0.950839	1.661706	0.238448
H	0.536891	1.553590	0.615657
H	0.280072	1.811554	-1.495365
O	-2.410003	0.611172	0.303013
H	-2.498023	0.461740	1.249691
O	-1.040074	-1.664607	-0.419062
H	-0.175585	-1.444039	-0.842673
H	-1.991182	-0.208700	-0.025586
H	-1.407919	-2.401948	-0.915107
O	0.508031	1.503394	-2.402814
H	1.301563	1.996973	-2.634106
O	1.373294	-0.900125	-1.362720
H	1.676246	-0.583844	-0.495170
H	1.106492	-0.075976	-1.825086
O	-0.187742	-1.608170	2.221362
H	0.318413	-2.406927	2.400829
H	-0.566188	-1.753856	1.331619
O	1.636913	0.196860	1.274430
H	1.023361	-0.437947	1.706343
H	2.351524	0.342510	1.900366

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	0.979184
O1	H3	0.974687
H4	O11	0.985085
O5	H9	0.977537
O5	H6	0.962433
O7	H8	0.987643
O7	H10	0.961791
O11	H12	0.962709
O13	H14	0.971832
O13	H15	0.981930
O16	H18	0.977798
O16	H17	0.962504
O19	H21	0.961082
O19	H20	0.982840

Solvation input


CPCM Dielectric	-0.06252694Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.00980290	Eh
Nuclear Repulsion	394.17190797	Eh
Electronic Energy	-928.18171087	Eh
One Electron Energy	-1521.35592911	Eh
Two Electron Energy	593.17421823	Eh
Potential Energy	-1064.67779975	Eh
Kinetic Energy	530.66799685	Eh
Virial Ratio	2.00629736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.20194	-0.06028	1.14167
y	-1.70234	-0.29386	-1.99620
z	1.36650	0.17613	1.54263
μ [Debye]			7.03850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0098029	Eh
Dispersion correction	-0.00759173	Eh
Final Single Point Energy	-533.95807632	Eh
CPCM Dielectric	-0.06252694	Eh
Nuclear Repulsion	394.17190797	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF23_orca
O	-0.098617	2.144782	0.171710
H	-0.946622	1.658966	0.237454
H	0.540735	1.555152	0.611856
H	0.280362	1.819423	-1.492619
O	-2.405743	0.608372	0.296350
H	-2.507292	0.468389	1.243026
O	-1.040961	-1.670396	-0.416181
H	-0.174699	-1.445463	-0.838428
H	-1.988785	-0.215954	-0.023898
H	-1.396751	-2.418671	-0.905348
O	0.512816	1.513309	-2.400217
H	1.318290	1.995436	-2.615845
O	1.354297	-0.899787	-1.361309
H	1.663298	-0.581686	-0.496042
H	1.091148	-0.074671	-1.824275
O	-0.184315	-1.605014	2.218525
H	0.318666	-2.404674	2.402697
H	-0.562686	-1.754262	1.328976
O	1.637189	0.198391	1.265989
H	1.021844	-0.434270	1.699079
H	2.353047	0.337470	1.892494

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	0.979516
O1	H3	0.974763
H4	O11	0.985634
O5	H9	0.977715
O5	H6	0.962342
O7	H8	0.989594
O7	H10	0.962178
O11	H12	0.963188
O13	H14	0.972295
O13	H15	0.982039
O16	H18	0.978129
O16	H17	0.962479
O19	H21	0.961407
O19	H20	0.983095

Solvation input


CPCM Dielectric	-0.06256003Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01005586	Eh
Nuclear Repulsion	394.52086447	Eh
Electronic Energy	-928.53092034	Eh
One Electron Energy	-1522.05144930	Eh
Two Electron Energy	593.52052896	Eh
Potential Energy	-1064.67683953	Eh
Kinetic Energy	530.66678366	Eh
Virial Ratio	2.00630013

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21626	-0.05079	1.16548
y	-1.72642	-0.29319	-2.01961
z	1.38954	0.17376	1.56329
μ [Debye]			7.13564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01005586	Eh
Dispersion correction	-0.00760619	Eh
Final Single Point Energy	-533.9581198	Eh
CPCM Dielectric	-0.06256003	Eh
Nuclear Repulsion	394.52086447	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF23_orca
O	-0.098832	2.147118	0.173817
H	-0.946260	1.659211	0.236850
H	0.541761	1.557368	0.611919
H	0.284889	1.826710	-1.489060
O	-2.403552	0.606611	0.290296
H	-2.512478	0.470607	1.236562
O	-1.041530	-1.677777	-0.411937
H	-0.177299	-1.445624	-0.837779
H	-1.988424	-0.221111	-0.025364
H	-1.391034	-2.432693	-0.895743
O	0.518807	1.520627	-2.396714
H	1.329992	1.994512	-2.605833
O	1.340825	-0.898458	-1.360575
H	1.653731	-0.580706	-0.496294
H	1.081132	-0.072786	-1.824002
O	-0.182498	-1.602237	2.216907
H	0.320249	-2.401207	2.403657
H	-0.560626	-1.753811	1.327654
O	1.636390	0.199018	1.260751
H	1.023066	-0.434953	1.695407
H	2.356906	0.334419	1.883525

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	0.979878
O1	H3	0.974730
H4	O11	0.986022
O5	H9	0.978313
O5	H6	0.962175
O7	H8	0.991026
O7	H10	0.962351
O11	H12	0.962455
O13	H14	0.972552
O13	H15	0.981804
O16	H18	0.978124
O16	H17	0.962280
O19	H21	0.961938
O19	H20	0.983367

Solvation input


CPCM Dielectric	-0.06249082Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01021398	Eh
Nuclear Repulsion	394.73415367	Eh
Electronic Energy	-928.74436765	Eh
One Electron Energy	-1522.48038684	Eh
Two Electron Energy	593.73601919	Eh
Potential Energy	-1064.67437685	Eh
Kinetic Energy	530.66416287	Eh
Virial Ratio	2.00630540

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22889	-0.04650	1.18239
y	-1.73953	-0.29243	-2.03195
z	1.39538	0.17168	1.56706
μ [Debye]			7.18144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01021398	Eh
Dispersion correction	-0.0076131	Eh
Final Single Point Energy	-533.95814489	Eh
CPCM Dielectric	-0.06249082	Eh
Nuclear Repulsion	394.73415367	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF23_orca
O	-0.100753	2.147858	0.176287
H	-0.949248	1.661243	0.237934
H	0.541010	1.558186	0.612114
H	0.290736	1.830679	-1.485406
O	-2.405789	0.606148	0.286348
H	-2.509094	0.465190	1.231949
O	-1.042246	-1.683729	-0.407602
H	-0.177629	-1.454166	-0.834907
H	-1.987491	-0.218817	-0.033140
H	-1.395983	-2.437239	-0.889457
O	0.525378	1.523961	-2.392843
H	1.333944	1.997787	-2.604949
O	1.336735	-0.896472	-1.361948
H	1.647613	-0.581302	-0.496133
H	1.076734	-0.070879	-1.824578
O	-0.181717	-1.600718	2.217149
H	0.323749	-2.398037	2.402345
H	-0.560727	-1.751889	1.328291
O	1.636906	0.196406	1.258352
H	1.022740	-0.434503	1.696874
H	2.360341	0.335127	1.877404

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	0.980071
O1	H3	0.974432
H4	O11	0.986192
O5	H9	0.978577
O5	H6	0.961614
O7	H8	0.991389
O7	H10	0.961817
O11	H12	0.960874
O13	H14	0.972426
O13	H15	0.981443
O16	H18	0.978044
O16	H17	0.962035
O19	H21	0.962199
O19	H20	0.983640

Solvation input


CPCM Dielectric	-0.06239714Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01024885	Eh
Nuclear Repulsion	394.74066564	Eh
Electronic Energy	-928.75091449	Eh
One Electron Energy	-1522.48996858	Eh
Two Electron Energy	593.73905409	Eh
Potential Energy	-1064.68037037	Eh
Kinetic Energy	530.67012152	Eh
Virial Ratio	2.00629417

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23161	-0.04831	1.18331
y	-1.73591	-0.28993	-2.02584
z	1.38743	0.17129	1.55872
μ [Debye]			7.15950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01024885	Eh
Dispersion correction	-0.00761284	Eh
Final Single Point Energy	-533.95815476	Eh
CPCM Dielectric	-0.06239714	Eh
Nuclear Repulsion	394.74066564	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF23_orca
O	-0.101511	2.149092	0.178233
H	-0.949683	1.661658	0.237119
H	0.540763	1.559767	0.613619
H	0.292599	1.835186	-1.483123
O	-2.404794	0.605124	0.280308
H	-2.512248	0.465291	1.225923
O	-1.043553	-1.690151	-0.403464
H	-0.180926	-1.457599	-0.833858
H	-1.989148	-0.222545	-0.035759
H	-1.395810	-2.446810	-0.881446
O	0.530649	1.530657	-2.390521
H	1.344979	1.998390	-2.596357
O	1.327920	-0.894658	-1.362201
H	1.641886	-0.580512	-0.496919
H	1.070071	-0.068147	-1.824771
O	-0.179324	-1.597951	2.216597
H	0.326010	-2.394984	2.403639
H	-0.559200	-1.751173	1.328149
O	1.638141	0.195483	1.254334
H	1.024019	-0.434671	1.694420
H	2.364364	0.333379	1.870199

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	0.980028
O1	H3	0.974362
H4	O11	0.986295
O5	H9	0.978619
O5	H6	0.961919
O7	H8	0.991688
O7	H10	0.961813
O11	H12	0.961393
O13	H14	0.972613
O13	H15	0.981620
O16	H18	0.978326
O16	H17	0.962086
O19	H21	0.962136
O19	H20	0.983827

Solvation input


CPCM Dielectric	-0.06235894Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01032799	Eh
Nuclear Repulsion	394.80992832	Eh
Electronic Energy	-928.82025631	Eh
One Electron Energy	-1522.63286699	Eh
Two Electron Energy	593.81261068	Eh
Potential Energy	-1064.67607999	Eh
Kinetic Energy	530.66575200	Eh
Virial Ratio	2.00630260

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23408	-0.04839	1.18569
y	-1.74626	-0.28949	-2.03575
z	1.39359	0.17031	1.56390
μ [Debye]			7.18746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01032799	Eh
Dispersion correction	-0.00761446	Eh
Final Single Point Energy	-533.95816913	Eh
CPCM Dielectric	-0.06235894	Eh
Nuclear Repulsion	394.80992832	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF23_orca
O	-0.101511	2.149092	0.178233
H	-0.949683	1.661658	0.237119
H	0.540763	1.559767	0.613619
H	0.292599	1.835186	-1.483123
O	-2.404794	0.605124	0.280308
H	-2.512248	0.465291	1.225923
O	-1.043553	-1.690151	-0.403464
H	-0.180926	-1.457599	-0.833858
H	-1.989148	-0.222545	-0.035759
H	-1.395810	-2.446810	-0.881446
O	0.530649	1.530657	-2.390521
H	1.344979	1.998390	-2.596357
O	1.327920	-0.894658	-1.362201
H	1.641886	-0.580512	-0.496919
H	1.070071	-0.068147	-1.824771
O	-0.179324	-1.597951	2.216597
H	0.326010	-2.394984	2.403639
H	-0.559200	-1.751173	1.328149
O	1.638141	0.195483	1.254334
H	1.024019	-0.434671	1.694420
H	2.364364	0.333379	1.870199

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	0.980028
O1	H3	0.974362
H4	O11	0.986295
O5	H9	0.978619
O5	H6	0.961919
O7	H8	0.991688
O7	H10	0.961813
O11	H12	0.961393
O13	H14	0.972613
O13	H15	0.981620
O16	H18	0.978326
O16	H17	0.962086
O19	H21	0.962136
O19	H20	0.983827

Solvation input


CPCM Dielectric	-0.06235939Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-534.01034072	Eh
Nuclear Repulsion	394.80992832	Eh
Electronic Energy	-928.82026904	Eh
One Electron Energy	-1522.63373109	Eh
Two Electron Energy	593.81346205	Eh
Potential Energy	-1064.67693670	Eh
Kinetic Energy	530.66659598	Eh
Virial Ratio	2.00630103

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23408	-0.04841	1.18567
y	-1.74626	-0.28943	-2.03569
z	1.39359	0.17038	1.56398
μ [Debye]			7.18742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01034072	Eh
Dispersion correction	-0.00761446	Eh
Final Single Point Energy	-533.95818186	Eh
CPCM Dielectric	-0.06235939	Eh
Nuclear Repulsion	394.80992832	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