/7H2O/7H2O-solo/water CONF108

Title:	/7H2O/7H2O-solo/water CONF108_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496001
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 CONF108_orca
O	0.506359	0.947129	-1.765920
H	0.887099	1.052665	-0.867041
H	-0.291417	1.485645	-1.742613
H	2.295472	1.361532	0.992689
O	0.263812	-0.853973	1.904434
H	-0.624637	-0.670461	1.545345
O	-2.126323	-0.162886	0.559916
H	-1.688558	0.502755	0.018749
H	0.610389	-1.563710	1.319180
H	-2.231730	-0.910206	-0.037728
O	1.353964	1.306099	0.803442
H	1.016917	0.498874	1.272003
O	1.140754	-2.739560	0.127394
H	0.655618	-2.378742	-0.650274
H	0.655820	-3.535689	0.365276
O	-0.243849	-1.655022	-1.935623
H	0.010169	-0.704649	-1.891873
H	0.129326	-1.972185	-2.763515
O	-0.628118	3.312944	0.561567
H	0.089095	2.676365	0.713031
H	-1.428296	2.797602	0.690486

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	0.981878
O1	H3	0.962803
H4	O11	0.961938
O5	H9	0.983038
O5	H6	0.975686
O7	H8	0.963108
O7	H10	0.962692
O11	H12	0.992352
O13	H15	0.962066
O13	H14	0.985045
O16	H18	0.961903
O16	H17	0.984707
O19	H21	0.960459
O19	H20	0.970860

Solvation input


CPCM Dielectric	-0.07541090Eh
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	-533.99747028	Eh
Nuclear Repulsion	382.60682674	Eh
Electronic Energy	-916.60429702	Eh
One Electron Energy	-1497.40979373	Eh
Two Electron Energy	580.80549672	Eh
Potential Energy	-1064.69098426	Eh
Kinetic Energy	530.69351398	Eh
Virial Ratio	2.00622573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37284	-0.04663	-0.41948
y	-1.38976	-0.13761	-1.52737
z	-1.28742	-0.12778	-1.41519
μ [Debye]			5.39891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99747028	Eh
Dispersion correction	-0.00731575	Eh
Final Single Point Energy	-533.95402285	Eh
CPCM Dielectric	-0.0754109	Eh
Nuclear Repulsion	382.60682674	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF108_orca
O	0.505302	0.946782	-1.766480
H	0.888474	1.052658	-0.868635
H	-0.292645	1.484940	-1.741126
H	2.295896	1.358830	0.991980
O	0.263443	-0.854073	1.904636
H	-0.624845	-0.670351	1.545146
O	-2.127798	-0.166201	0.559556
H	-1.693422	0.507019	0.024836
H	0.611628	-1.561382	1.317493
H	-2.224508	-0.910076	-0.043696
O	1.354356	1.305160	0.802217
H	1.014117	0.501803	1.275327
O	1.140464	-2.739289	0.127300
H	0.652989	-2.380114	-0.649639
H	0.658213	-3.536801	0.366107
O	-0.244067	-1.655744	-1.936069
H	0.008799	-0.705133	-1.891318
H	0.130740	-1.971898	-2.763616
O	-0.626517	3.313474	0.562006
H	0.089208	2.675105	0.712891
H	-1.427959	2.799813	0.690015

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	0.981915
O1	H3	0.962796
H4	O11	0.961971
O5	H9	0.982983
O5	H6	0.975727
O7	H8	0.963241
O7	H10	0.962609
O11	H12	0.992461
O13	H15	0.962092
O13	H14	0.985024
O16	H18	0.961908
O16	H17	0.984685
O19	H21	0.960491
O19	H20	0.970847

Solvation input


CPCM Dielectric	-0.07544942Eh
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	-533.99744667	Eh
Nuclear Repulsion	382.58413944	Eh
Electronic Energy	-916.58158611	Eh
One Electron Energy	-1497.36054903	Eh
Two Electron Energy	580.77896292	Eh
Potential Energy	-1064.69044177	Eh
Kinetic Energy	530.69299510	Eh
Virial Ratio	2.00622667

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36930	-0.04645	-0.41575
y	-1.37822	-0.13771	-1.51593
z	-1.28231	-0.12783	-1.41013
μ [Debye]			5.36757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99744667	Eh
Dispersion correction	-0.00731558	Eh
Final Single Point Energy	-533.95400082	Eh
CPCM Dielectric	-0.07544942	Eh
Nuclear Repulsion	382.58413944	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF108_orca
O	0.505623	0.947127	-1.766016
H	0.887419	1.052758	-0.867581
H	-0.292449	1.485173	-1.741693
H	2.295582	1.360752	0.991841
O	0.263283	-0.853627	1.904488
H	-0.625145	-0.669907	1.545410
O	-2.127121	-0.164374	0.559483
H	-1.691133	0.505147	0.021720
H	0.609944	-1.563031	1.318920
H	-2.227553	-0.910102	-0.040947
O	1.353818	1.306060	0.803501
H	1.016774	0.498457	1.271448
O	1.140690	-2.739548	0.128011
H	0.655589	-2.378986	-0.649812
H	0.656789	-3.536544	0.365094
O	-0.243617	-1.655534	-1.935505
H	0.009921	-0.705046	-1.891898
H	0.129600	-1.972483	-2.763473
O	-0.627313	3.313338	0.561881
H	0.089245	2.675992	0.713268
H	-1.428080	2.798903	0.690792

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	0.981892
O1	H3	0.962810
H4	O11	0.961968
O5	H9	0.983015
O5	H6	0.975702
O7	H8	0.963085
O7	H10	0.962659
O11	H12	0.992369
O13	H15	0.962066
O13	H14	0.985057
O16	H18	0.961914
O16	H17	0.984688
O19	H21	0.960463
O19	H20	0.970867

Solvation input


CPCM Dielectric	-0.07543993Eh
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	-533.99747649	Eh
Nuclear Repulsion	382.59747591	Eh
Electronic Energy	-916.59495240	Eh
One Electron Energy	-1497.38896192	Eh
Two Electron Energy	580.79400952	Eh
Potential Energy	-1064.69096769	Eh
Kinetic Energy	530.69349120	Eh
Virial Ratio	2.00622579

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36975	-0.04662	-0.41637
y	-1.38655	-0.13828	-1.52483
z	-1.28899	-0.12804	-1.41703
μ [Debye]			5.39582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99747649	Eh
Dispersion correction	-0.00731584	Eh
Final Single Point Energy	-533.95402897	Eh
CPCM Dielectric	-0.07543993	Eh
Nuclear Repulsion	382.59747591	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF108_orca
O	0.504952	0.946825	-1.766183
H	0.886970	1.051897	-0.867813
H	-0.292870	1.485214	-1.741419
H	2.295663	1.359896	0.991933
O	0.263011	-0.853488	1.904352
H	-0.625556	-0.670823	1.545122
O	-2.127309	-0.165048	0.559282
H	-1.692303	0.506396	0.023142
H	0.610487	-1.562622	1.318904
H	-2.226104	-0.909722	-0.042784
O	1.354096	1.305573	0.802585
H	1.015632	0.499827	1.272712
O	1.141092	-2.739067	0.127595
H	0.654789	-2.379461	-0.649911
H	0.657917	-3.536086	0.366120
O	-0.243899	-1.655964	-1.935953
H	0.009358	-0.705432	-1.891693
H	0.130408	-1.972473	-2.763596
O	-0.626673	3.313865	0.563236
H	0.089787	2.675969	0.712856
H	-1.427582	2.799246	0.690442

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	0.981859
O1	H3	0.962806
H4	O11	0.961952
O5	H9	0.983036
O5	H6	0.975686
O7	H8	0.963075
O7	H10	0.962696
O11	H12	0.992373
O13	H15	0.962077
O13	H14	0.985050
O16	H18	0.961913
O16	H17	0.984687
O19	H21	0.960453
O19	H20	0.970882

Solvation input


CPCM Dielectric	-0.07546436Eh
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	-533.99747510	Eh
Nuclear Repulsion	382.59322643	Eh
Electronic Energy	-916.59070153	Eh
One Electron Energy	-1497.37932627	Eh
Two Electron Energy	580.78862474	Eh
Potential Energy	-1064.69097407	Eh
Kinetic Energy	530.69349897	Eh
Virial Ratio	2.00622577

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36952	-0.04669	-0.41621
y	-1.38469	-0.13817	-1.52285
z	-1.28668	-0.12795	-1.41462
μ [Debye]			5.38805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9974751	Eh
Dispersion correction	-0.00731588	Eh
Final Single Point Energy	-533.95402881	Eh
CPCM Dielectric	-0.07546436	Eh
Nuclear Repulsion	382.59322643	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF108_orca
O	0.503567	0.946384	-1.765853
H	0.886870	1.052981	-0.868209
H	-0.294748	1.484009	-1.740492
H	2.295889	1.358575	0.990946
O	0.262178	-0.853564	1.904796
H	-0.625898	-0.669383	1.545039
O	-2.128630	-0.166867	0.558501
H	-1.695481	0.509376	0.026718
H	0.609401	-1.562222	1.318668
H	-2.220871	-0.909652	-0.047005
O	1.354010	1.305201	0.802862
H	1.015606	0.498998	1.272315
O	1.141406	-2.738752	0.128479
H	0.656083	-2.379044	-0.649576
H	0.658973	-3.536698	0.365369
O	-0.243413	-1.656793	-1.935738
H	0.009193	-0.706083	-1.891845
H	0.130252	-1.973079	-2.763758
O	-0.625049	3.313433	0.559337
H	0.089792	2.675248	0.715308
H	-1.427260	2.802452	0.693074

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	0.981860
O1	H3	0.962804
H4	O11	0.961957
O5	H9	0.983009
O5	H6	0.975719
O7	H8	0.963180
O7	H10	0.962744
O11	H12	0.992404
O13	H15	0.962069
O13	H14	0.985037
O16	H18	0.961914
O16	H17	0.984676
O19	H21	0.960484
O19	H20	0.970878

Solvation input


CPCM Dielectric	-0.07538020Eh
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	-533.99745999	Eh
Nuclear Repulsion	382.60094418	Eh
Electronic Energy	-916.59840418	Eh
One Electron Energy	-1497.39603906	Eh
Two Electron Energy	580.79763488	Eh
Potential Energy	-1064.69041493	Eh
Kinetic Energy	530.69295494	Eh
Virial Ratio	2.00622677

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36652	-0.04661	-0.41312
y	-1.37556	-0.13797	-1.51354
z	-1.28035	-0.12739	-1.40774
μ [Debye]			5.35782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99745999	Eh
Dispersion correction	-0.00731615	Eh
Final Single Point Energy	-533.95400708	Eh
CPCM Dielectric	-0.0753802	Eh
Nuclear Repulsion	382.60094418	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF108_orca
O	0.503753	0.946566	-1.765945
H	0.886754	1.052707	-0.868099
H	-0.294672	1.484031	-1.740546
H	2.295648	1.358876	0.990895
O	0.262282	-0.853630	1.904785
H	-0.625831	-0.669327	1.545152
O	-2.128190	-0.165957	0.558540
H	-1.694295	0.508273	0.024915
H	0.609427	-1.562227	1.318558
H	-2.222748	-0.909670	-0.045355
O	1.353716	1.305369	0.803045
H	1.015655	0.498744	1.272024
O	1.141413	-2.738910	0.128579
H	0.656080	-2.378979	-0.649359
H	0.658850	-3.536831	0.365267
O	-0.243255	-1.656646	-1.935607
H	0.009475	-0.705948	-1.892069
H	0.130051	-1.973258	-2.763665
O	-0.625648	3.314813	0.564606
H	0.090355	2.676136	0.713056
H	-1.426949	2.800388	0.690157

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	0.981877
O1	H3	0.962806
H4	O11	0.961970
O5	H9	0.982996
O5	H6	0.975730
O7	H8	0.963123
O7	H10	0.962673
O11	H12	0.992406
O13	H15	0.962064
O13	H14	0.985031
O16	H18	0.961915
O16	H17	0.984680
O19	H21	0.960458
O19	H20	0.970879

Solvation input


CPCM Dielectric	-0.07554121Eh
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	-533.99747562	Eh
Nuclear Repulsion	382.57931536	Eh
Electronic Energy	-916.57679098	Eh
One Electron Energy	-1497.34802588	Eh
Two Electron Energy	580.77123490	Eh
Potential Energy	-1064.69087457	Eh
Kinetic Energy	530.69339895	Eh
Virial Ratio	2.00622596

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36652	-0.04664	-0.41316
y	-1.38197	-0.13872	-1.52068
z	-1.29438	-0.12892	-1.42331
μ [Debye]			5.39735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99747562	Eh
Dispersion correction	-0.00731604	Eh
Final Single Point Energy	-533.95403084	Eh
CPCM Dielectric	-0.07554121	Eh
Nuclear Repulsion	382.57931536	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF108_orca
O	0.503597	0.946636	-1.766098
H	0.885661	1.050756	-0.867635
H	-0.294510	1.484572	-1.740545
H	2.295680	1.359034	0.991271
O	0.262305	-0.853249	1.904046
H	-0.626501	-0.671513	1.544903
O	-2.127829	-0.165862	0.558476
H	-1.694524	0.508752	0.024962
H	0.610113	-1.562689	1.319170
H	-2.223168	-0.909011	-0.045971
O	1.353927	1.305470	0.802591
H	1.015186	0.499763	1.272600
O	1.141849	-2.738576	0.127940
H	0.655043	-2.379693	-0.649558
H	0.659706	-3.536208	0.366483
O	-0.243424	-1.656696	-1.936197
H	0.009180	-0.705981	-1.891884
H	0.131040	-1.972983	-2.763853
O	-0.625379	3.314224	0.561409
H	0.090589	2.676348	0.713407
H	-1.426673	2.801427	0.693420

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	0.981860
O1	H3	0.962810
H4	O11	0.961960
O5	H9	0.983034
O5	H6	0.975699
O7	H8	0.963065
O7	H10	0.962661
O11	H12	0.992380
O13	H15	0.962071
O13	H14	0.985028
O16	H18	0.961912
O16	H17	0.984699
O19	H21	0.960448
O19	H20	0.970876

Solvation input


CPCM Dielectric	-0.07540863Eh
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	-533.99748374	Eh
Nuclear Repulsion	382.59955150	Eh
Electronic Energy	-916.59703524	Eh
One Electron Energy	-1497.39358015	Eh
Two Electron Energy	580.79654491	Eh
Potential Energy	-1064.69116271	Eh
Kinetic Energy	530.69367897	Eh
Virial Ratio	2.00622545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36896	-0.04690	-0.41586
y	-1.38282	-0.13835	-1.52117
z	-1.27981	-0.12734	-1.40715
μ [Debye]			5.37214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99748374	Eh
Dispersion correction	-0.00731604	Eh
Final Single Point Energy	-533.95403408	Eh
CPCM Dielectric	-0.07540863	Eh
Nuclear Repulsion	382.5995515	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF108_orca
O	0.503597	0.946636	-1.766098
H	0.885661	1.050756	-0.867635
H	-0.294510	1.484572	-1.740545
H	2.295680	1.359034	0.991271
O	0.262305	-0.853249	1.904046
H	-0.626501	-0.671513	1.544903
O	-2.127829	-0.165862	0.558476
H	-1.694524	0.508752	0.024962
H	0.610113	-1.562689	1.319170
H	-2.223168	-0.909011	-0.045971
O	1.353927	1.305470	0.802591
H	1.015186	0.499763	1.272600
O	1.141849	-2.738576	0.127940
H	0.655043	-2.379693	-0.649558
H	0.659706	-3.536208	0.366483
O	-0.243424	-1.656696	-1.936197
H	0.009180	-0.705981	-1.891884
H	0.131040	-1.972983	-2.763853
O	-0.625379	3.314224	0.561409
H	0.090589	2.676348	0.713407
H	-1.426673	2.801427	0.693420

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	0.981860
O1	H3	0.962810
H4	O11	0.961960
O5	H9	0.983034
O5	H6	0.975699
O7	H8	0.963065
O7	H10	0.962661
O11	H12	0.992380
O13	H15	0.962071
O13	H14	0.985028
O16	H18	0.961912
O16	H17	0.984699
O19	H21	0.960448
O19	H20	0.970876

Solvation input


CPCM Dielectric	-0.07541411Eh
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	-533.99747785	Eh
Nuclear Repulsion	382.59955150	Eh
Electronic Energy	-916.59702935	Eh
One Electron Energy	-1497.39339763	Eh
Two Electron Energy	580.79636828	Eh
Potential Energy	-1064.69099984	Eh
Kinetic Energy	530.69352199	Eh
Virial Ratio	2.00622573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36896	-0.04679	-0.41575
y	-1.38282	-0.13824	-1.52105
z	-1.27981	-0.12752	-1.40733
μ [Debye]			5.37218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99747785	Eh
Dispersion correction	-0.00731604	Eh
Final Single Point Energy	-533.95402819	Eh
CPCM Dielectric	-0.07541411	Eh
Nuclear Repulsion	382.5995515	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