/6H2O/6Agua-solo/acidity/water CONF50

Title:	/6H2O/6Agua-solo/acidity/water CONF50_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498922
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF50_orca
O	0.802774	0.641771	-0.843410
H	0.500320	1.603620	0.518473
H	1.371811	1.157965	-1.421085
H	-0.833134	0.768834	-0.997012
H	0.476043	-0.839555	-1.625172
H	1.497524	-0.263234	0.235570
O	-1.006869	-1.332389	1.268482
H	-1.322112	-0.720097	0.596652
O	0.239171	2.088617	1.344016
H	-0.221070	1.414704	1.853094
H	-0.034161	-1.243443	1.225604
H	1.901275	-0.259470	1.737076
O	0.231569	-1.731920	-1.974895
H	-0.214399	-2.138586	-1.229637
O	-1.830968	0.786412	-0.955325
H	-2.006478	1.430535	-0.261205
O	1.776294	-0.864463	0.999273

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961232
H2	O9	0.992443
H4	O15	0.998859
H5	O13	0.989135
H6	O17	1.011153
O7	H11	0.977707
O7	H8	0.962099
O9	H10	0.961842
H12	O17	0.962284
O13	H14	0.958996
O15	H16	0.963068

Solvation input


CPCM Dielectric	-0.12934187Eh
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	-457.22100278	Eh
Nuclear Repulsion	293.24292895	Eh
Electronic Energy	-750.46393173	Eh
One Electron Energy	-1225.31521361	Eh
Two Electron Energy	474.85128188	Eh
Potential Energy	-911.67216531	Eh
Kinetic Energy	454.45116253	Eh
Virial Ratio	2.00609491

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.61083	-0.16749	0.44334
y	1.40023	-0.18870	1.21153
z	0.78063	0.24918	1.02980
μ [Debye]			4.19578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22100278	Eh
Dispersion correction	-0.00634039	Eh
Final Single Point Energy	-457.18273986	Eh
CPCM Dielectric	-0.12934187	Eh
Nuclear Repulsion	293.24292895	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF50_orca
O	0.802894	0.640687	-0.844646
H	0.468847	1.625191	0.498580
H	1.371200	1.154862	-1.424477
H	-0.824922	0.780879	-0.995282
H	0.489220	-0.842706	-1.626911
H	1.498290	-0.262775	0.236028
O	-1.011380	-1.335304	1.273530
H	-1.335370	-0.726506	0.598483
O	0.266382	2.083185	1.357894
H	-0.225552	1.415276	1.845118
H	-0.041492	-1.233893	1.232623
H	1.898451	-0.263283	1.736529
O	0.238222	-1.732272	-1.979979
H	-0.217860	-2.138320	-1.238201
O	-1.820622	0.771960	-0.936989
H	-2.005550	1.428461	-0.258791
O	1.776833	-0.866142	0.996989

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961016
H2	O9	0.994571
H4	O15	0.997445
H5	O13	0.989437
H6	O17	1.010297
O7	H11	0.976033
O7	H8	0.965035
O9	H10	0.962023
H12	O17	0.961847
O13	H14	0.960792
O15	H16	0.961844

Solvation input


CPCM Dielectric	-0.12929341Eh
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	-457.22111545	Eh
Nuclear Repulsion	293.27066804	Eh
Electronic Energy	-750.49178349	Eh
One Electron Energy	-1225.39666222	Eh
Two Electron Energy	474.90487873	Eh
Potential Energy	-911.66936528	Eh
Kinetic Energy	454.44824982	Eh
Virial Ratio	2.00610161

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.51475	-0.16949	0.34526
y	1.46192	-0.18284	1.27908
z	0.71240	0.24790	0.96030
μ [Debye]			4.15912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22111545	Eh
Dispersion correction	-0.00633621	Eh
Final Single Point Energy	-457.18281514	Eh
CPCM Dielectric	-0.12929341	Eh
Nuclear Repulsion	293.27066804	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF50_orca
O	0.801371	0.643146	-0.848381
H	0.488502	1.616051	0.509635
H	1.368938	1.156371	-1.429556
H	-0.821424	0.777751	-0.992668
H	0.491924	-0.841008	-1.631155
H	1.496658	-0.262261	0.234271
O	-1.017174	-1.333183	1.280813
H	-1.345656	-0.730716	0.599949
O	0.251956	2.090406	1.346379
H	-0.224203	1.422411	1.846590
H	-0.048664	-1.230911	1.235493
H	1.895804	-0.264210	1.734260
O	0.249782	-1.733603	-1.983200
H	-0.219268	-2.137736	-1.247153
O	-1.816049	0.766248	-0.925967
H	-2.001061	1.426705	-0.252728
O	1.776154	-0.866160	0.993920

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.960883
H2	O9	0.990509
H4	O15	0.996925
H5	O13	0.989593
H6	O17	1.009890
O7	H11	0.974949
O7	H8	0.966666
O9	H10	0.960810
H12	O17	0.961646
O13	H14	0.961819
O15	H16	0.961085

Solvation input


CPCM Dielectric	-0.12922208Eh
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	-457.22121018	Eh
Nuclear Repulsion	293.28897527	Eh
Electronic Energy	-750.51018545	Eh
One Electron Energy	-1225.43800148	Eh
Two Electron Energy	474.92781603	Eh
Potential Energy	-911.67847004	Eh
Kinetic Energy	454.45725986	Eh
Virial Ratio	2.00608187

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.52973	-0.16640	0.36333
y	1.45064	-0.18256	1.26808
z	0.72011	0.25145	0.97155
μ [Debye]			4.16416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22121018	Eh
Dispersion correction	-0.0063332	Eh
Final Single Point Energy	-457.18293139	Eh
CPCM Dielectric	-0.12922208	Eh
Nuclear Repulsion	293.28897527	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF50_orca
O	0.801083	0.645366	-0.851812
H	0.493294	1.620174	0.510218
H	1.367389	1.157871	-1.434878
H	-0.819407	0.762269	-0.985830
H	0.497690	-0.840295	-1.634184
H	1.494770	-0.264186	0.232304
O	-1.026941	-1.329160	1.285318
H	-1.353578	-0.727456	0.602973
O	0.259688	2.092892	1.348407
H	-0.228656	1.428582	1.842504
H	-0.058472	-1.232408	1.237581
H	1.893110	-0.261626	1.732266
O	0.256987	-1.732003	-1.989715
H	-0.213728	-2.139056	-1.256914
O	-1.814365	0.761533	-0.917379
H	-1.995360	1.422319	-0.243793
O	1.774083	-0.865516	0.993436

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.960901
H2	O9	0.990250
H4	O15	0.997310
H5	O13	0.989689
H6	O17	1.009423
O7	H11	0.974460
O7	H8	0.966610
O9	H10	0.961207
H12	O17	0.961624
O13	H14	0.961385
O15	H16	0.960789

Solvation input


CPCM Dielectric	-0.12914060Eh
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	-457.22120588	Eh
Nuclear Repulsion	293.16959716	Eh
Electronic Energy	-750.39080304	Eh
One Electron Energy	-1225.18947498	Eh
Two Electron Energy	474.79867194	Eh
Potential Energy	-911.68079126	Eh
Kinetic Energy	454.45958538	Eh
Virial Ratio	2.00607671

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.51902	-0.16700	0.35202
y	1.43574	-0.18108	1.25466
z	0.70894	0.25304	0.96198
μ [Debye]			4.11699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22120588	Eh
Dispersion correction	-0.00632965	Eh
Final Single Point Energy	-457.18297597	Eh
CPCM Dielectric	-0.1291406	Eh
Nuclear Repulsion	293.16959716	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF50_orca
O	0.802727	0.646415	-0.860902
H	0.503372	1.628590	0.509192
H	1.365627	1.158393	-1.447796
H	-0.809495	0.749654	-0.965412
H	0.508445	-0.838088	-1.646496
H	1.491982	-0.267437	0.230028
O	-1.051396	-1.322899	1.287238
H	-1.373707	-0.715223	0.608447
O	0.267673	2.102533	1.345502
H	-0.226159	1.441284	1.838320
H	-0.083428	-1.227840	1.245054
H	1.886651	-0.260543	1.729671
O	0.278323	-1.731929	-2.004088
H	-0.202446	-2.140235	-1.279352
O	-1.805677	0.733113	-0.883915
H	-1.993662	1.409836	-0.227190
O	1.768752	-0.866330	0.992204

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.960949
H2	O9	0.989743
H4	O15	0.999647
H5	O13	0.989838
H6	O17	1.008061
O7	H11	0.973539
O7	H8	0.966391
O9	H10	0.961244
H12	O17	0.961632
O13	H14	0.960778
O15	H16	0.961551

Solvation input


CPCM Dielectric	-0.12924016Eh
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	-457.22135726	Eh
Nuclear Repulsion	293.11508490	Eh
Electronic Energy	-750.33644217	Eh
One Electron Energy	-1225.09277842	Eh
Two Electron Energy	474.75633626	Eh
Potential Energy	-911.67836741	Eh
Kinetic Energy	454.45701015	Eh
Virial Ratio	2.00608275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.49553	-0.17000	0.32553
y	1.46480	-0.17022	1.29458
z	0.69041	0.25293	0.94334
μ [Debye]			4.15473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22135726	Eh
Dispersion correction	-0.00632326	Eh
Final Single Point Energy	-457.18304984	Eh
CPCM Dielectric	-0.12924016	Eh
Nuclear Repulsion	293.1150849	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF50_orca
O	0.799620	0.644081	-0.873367
H	0.522528	1.644718	0.506934
H	1.350582	1.158726	-1.469693
H	-0.796019	0.726691	-0.931539
H	0.541944	-0.840462	-1.665037
H	1.486246	-0.273642	0.230110
O	-1.095926	-1.296630	1.293422
H	-1.410191	-0.693636	0.603957
O	0.293676	2.120583	1.342562
H	-0.223945	1.470594	1.827548
H	-0.128108	-1.222813	1.243517
H	1.871700	-0.258072	1.728990
O	0.314985	-1.730580	-2.033734
H	-0.181164	-2.143546	-1.322166
O	-1.793745	0.677570	-0.815538
H	-1.985394	1.383250	-0.188936
O	1.760780	-0.867543	0.993480

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961261
H2	O9	0.988481
H4	O15	1.005647
H5	O13	0.989827
H6	O17	1.005396
O7	H11	0.971911
O7	H8	0.968363
O9	H10	0.962096
H12	O17	0.961630
O13	H14	0.960746
O15	H16	0.962987

Solvation input


CPCM Dielectric	-0.12910864Eh
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	-457.22175002	Eh
Nuclear Repulsion	293.15263780	Eh
Electronic Energy	-750.37438782	Eh
One Electron Energy	-1225.19051845	Eh
Two Electron Energy	474.81613063	Eh
Potential Energy	-911.67376754	Eh
Kinetic Energy	454.45201752	Eh
Virial Ratio	2.00609466

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.45031	-0.17323	0.27708
y	1.49675	-0.14654	1.35021
z	0.61713	0.24488	0.86201
μ [Debye]			4.13220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22175002	Eh
Dispersion correction	-0.0063168	Eh
Final Single Point Energy	-457.18309029	Eh
CPCM Dielectric	-0.12910864	Eh
Nuclear Repulsion	293.1526378	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF50_orca
O	0.797690	0.641916	-0.870023
H	0.520232	1.645082	0.505756
H	1.345640	1.158853	-1.467070
H	-0.798736	0.725414	-0.933655
H	0.532114	-0.837802	-1.666292
H	1.487368	-0.274143	0.231785
O	-1.093340	-1.299731	1.287183
H	-1.405599	-0.690220	0.601818
O	0.296080	2.120909	1.342953
H	-0.220330	1.471427	1.828801
H	-0.125522	-1.220523	1.245372
H	1.870417	-0.259759	1.731217
O	0.321309	-1.734124	-2.030293
H	-0.182341	-2.144241	-1.321534
O	-1.795705	0.684173	-0.822541
H	-1.984139	1.380616	-0.187635
O	1.762431	-0.868562	0.994674

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961217
H2	O9	0.988713
H4	O15	1.003989
H5	O13	0.990115
H6	O17	1.005482
O7	H11	0.971954
O7	H8	0.968883
O9	H10	0.961538
H12	O17	0.961664
O13	H14	0.961352
O15	H16	0.961065

Solvation input


CPCM Dielectric	-0.12922227Eh
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	-457.22174908	Eh
Nuclear Repulsion	293.14749132	Eh
Electronic Energy	-750.36924040	Eh
One Electron Energy	-1225.16555843	Eh
Two Electron Energy	474.79631803	Eh
Potential Energy	-911.67960342	Eh
Kinetic Energy	454.45785434	Eh
Virial Ratio	2.00608174

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.42871	-0.17183	0.25688
y	1.50365	-0.14654	1.35711
z	0.62873	0.24580	0.87453
μ [Debye]			4.15530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22174908	Eh
Dispersion correction	-0.00631857	Eh
Final Single Point Energy	-457.18311274	Eh
CPCM Dielectric	-0.12922227	Eh
Nuclear Repulsion	293.14749132	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF50_orca
O	0.795043	0.640612	-0.863545
H	0.517770	1.639455	0.507204
H	1.339868	1.161339	-1.459667
H	-0.805798	0.727712	-0.939626
H	0.532579	-0.842167	-1.655532
H	1.489929	-0.273430	0.233938
O	-1.081973	-1.302405	1.279872
H	-1.391742	-0.691550	0.593907
O	0.293444	2.118549	1.342851
H	-0.216135	1.468739	1.833372
H	-0.113532	-1.221273	1.242865
H	1.870829	-0.262505	1.734779
O	0.301003	-1.729315	-2.028139
H	-0.180580	-2.147999	-1.311247
O	-1.801244	0.690505	-0.833626
H	-1.987634	1.392536	-0.203214
O	1.765747	-0.869515	0.996320

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.960912
H2	O9	0.989019
H4	O15	1.001765
H5	O13	0.989694
H6	O17	1.006290
O7	H11	0.972538
O7	H8	0.969355
O9	H10	0.960487
H12	O17	0.961678
O13	H14	0.959767
O15	H16	0.961773

Solvation input


CPCM Dielectric	-0.12924100Eh
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	-457.22180383	Eh
Nuclear Repulsion	293.30437330	Eh
Electronic Energy	-750.52617714	Eh
One Electron Energy	-1225.48094590	Eh
Two Electron Energy	474.95476876	Eh
Potential Energy	-911.68498752	Eh
Kinetic Energy	454.46318369	Eh
Virial Ratio	2.00607006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.46786	-0.17151	0.29635
y	1.49449	-0.15126	1.34322
z	0.64829	0.24296	0.89125
μ [Debye]			4.16607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22180383	Eh
Dispersion correction	-0.00632531	Eh
Final Single Point Energy	-457.1831151	Eh
CPCM Dielectric	-0.129241	Eh
Nuclear Repulsion	293.3043733	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF50_orca
O	0.795043	0.640612	-0.863545
H	0.517770	1.639455	0.507204
H	1.339868	1.161339	-1.459667
H	-0.805798	0.727712	-0.939626
H	0.532579	-0.842167	-1.655532
H	1.489929	-0.273430	0.233938
O	-1.081973	-1.302405	1.279872
H	-1.391742	-0.691550	0.593907
O	0.293444	2.118549	1.342851
H	-0.216135	1.468739	1.833372
H	-0.113532	-1.221273	1.242865
H	1.870829	-0.262505	1.734779
O	0.301003	-1.729315	-2.028139
H	-0.180580	-2.147999	-1.311247
O	-1.801244	0.690505	-0.833626
H	-1.987634	1.392536	-0.203214
O	1.765747	-0.869515	0.996320

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.960912
H2	O9	0.989019
H4	O15	1.001765
H5	O13	0.989694
H6	O17	1.006290
O7	H11	0.972538
O7	H8	0.969355
O9	H10	0.960487
H12	O17	0.961678
O13	H14	0.959767
O15	H16	0.961773

Solvation input


CPCM Dielectric	-0.12924121Eh
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	-457.22181199	Eh
Nuclear Repulsion	293.30437330	Eh
Electronic Energy	-750.52618529	Eh
One Electron Energy	-1225.48136758	Eh
Two Electron Energy	474.95518229	Eh
Potential Energy	-911.68553255	Eh
Kinetic Energy	454.46372056	Eh
Virial Ratio	2.00606889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.46786	-0.17179	0.29607
y	1.49449	-0.15128	1.34320
z	0.64829	0.24290	0.89120
μ [Debye]			4.16583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22181199	Eh
Dispersion correction	-0.00632531	Eh
Final Single Point Energy	-457.18312326	Eh
CPCM Dielectric	-0.12924121	Eh
Nuclear Repulsion	293.3043733	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