/7H2O/7H2O-solo/water CONF93

Title:	/7H2O/7H2O-solo/water CONF93_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496207
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 CONF93_orca
O	-0.030796	2.525022	0.683872
H	-0.843641	2.033324	0.456467
H	0.244492	2.136879	1.521690
H	1.043095	1.650672	-0.558965
O	0.331865	-2.583882	0.659927
H	0.667635	-3.165231	1.349837
O	-2.113516	0.792207	0.027114
H	-1.852809	0.156216	0.744130
H	1.114405	-2.049709	0.380764
H	-3.055439	0.958364	0.142767
O	1.448969	1.111273	-1.264627
H	0.671731	0.735953	-1.726997
O	2.458620	-1.104268	-0.086855
H	2.856906	-1.590273	-0.817855
H	2.099914	-0.282233	-0.501218
O	-1.201077	-0.801177	1.949141
H	-0.653059	-1.480178	1.480013
H	-0.554027	-0.192829	2.327334
O	-0.920121	0.147895	-2.354976
H	-1.159367	0.867751	-2.946870
H	-1.425395	0.331600	-1.535615

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	H3	0.963523
O1	H2	0.976830
H4	O11	0.976547
O5	H9	0.987746
O5	H6	0.962644
O7	H10	0.963433
O7	H8	0.993260
O11	H12	0.979158
O13	H15	0.987982
O13	H14	0.963947
O16	H17	0.990680
O16	H18	0.965293
O19	H21	0.980001
O19	H20	0.962169

Solvation input


CPCM Dielectric	-0.06912967Eh
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	-534.00481535	Eh
Nuclear Repulsion	381.68642530	Eh
Electronic Energy	-915.69124064	Eh
One Electron Energy	-1496.42047994	Eh
Two Electron Energy	580.72923930	Eh
Potential Energy	-1064.67114440	Eh
Kinetic Energy	530.66632906	Eh
Virial Ratio	2.00629112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66043	-0.23198	-0.89242
y	-0.05313	-0.04814	-0.10128
z	0.90585	0.11801	1.02386
μ [Debye]			3.46184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00481535	Eh
Dispersion correction	-0.00696331	Eh
Final Single Point Energy	-533.95668678	Eh
CPCM Dielectric	-0.06912967	Eh
Nuclear Repulsion	381.6864253	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF93_orca
O	-0.026579	2.523860	0.688883
H	-0.839829	2.033782	0.459951
H	0.251501	2.129598	1.521653
H	1.039733	1.650781	-0.559408
O	0.332566	-2.581406	0.659821
H	0.669850	-3.164349	1.347077
O	-2.109630	0.794405	0.025854
H	-1.849179	0.153921	0.737517
H	1.114254	-2.047017	0.380377
H	-3.049860	0.962479	0.144027
O	1.443967	1.107854	-1.263309
H	0.666730	0.733445	-1.726315
O	2.453666	-1.099410	-0.087237
H	2.856716	-1.587171	-0.812334
H	2.100408	-0.278334	-0.506961
O	-1.204171	-0.802718	1.948022
H	-0.646607	-1.474965	1.482973
H	-0.566508	-0.198071	2.342931
O	-0.922334	0.144499	-2.359048
H	-1.159152	0.862313	-2.954218
H	-1.427191	0.333891	-1.541175

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	H3	0.962433
O1	H2	0.976710
H4	O11	0.976551
O5	H9	0.987267
O5	H6	0.962239
O7	H10	0.962417
O7	H8	0.992229
O11	H12	0.979109
O13	H15	0.987484
O13	H14	0.962354
O16	H17	0.989477
O16	H18	0.963413
O19	H21	0.979626
O19	H20	0.962064

Solvation input


CPCM Dielectric	-0.06896473Eh
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	-534.00489360	Eh
Nuclear Repulsion	381.87939326	Eh
Electronic Energy	-915.88428686	Eh
One Electron Energy	-1496.80691173	Eh
Two Electron Energy	580.92262487	Eh
Potential Energy	-1064.68793959	Eh
Kinetic Energy	530.68304600	Eh
Virial Ratio	2.00625957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64433	-0.23335	-0.87768
y	-0.05316	-0.04325	-0.09641
z	0.90737	0.11569	1.02307
μ [Debye]			3.43499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0048936	Eh
Dispersion correction	-0.00696502	Eh
Final Single Point Energy	-533.95676451	Eh
CPCM Dielectric	-0.06896473	Eh
Nuclear Repulsion	381.87939326	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF93_orca
O	-0.012621	2.517325	0.702021
H	-0.828471	2.032552	0.471594
H	0.274111	2.107371	1.523162
H	1.031913	1.646083	-0.560071
O	0.338971	-2.573552	0.660984
H	0.680233	-3.159753	1.342788
O	-2.097907	0.798360	0.019582
H	-1.842672	0.163306	0.735432
H	1.118071	-2.036339	0.380889
H	-3.034009	0.980541	0.140661
O	1.431806	1.100942	-1.264956
H	0.654535	0.725989	-1.727393
O	2.446531	-1.083757	-0.086793
H	2.856409	-1.572860	-0.804619
H	2.087981	-0.267824	-0.513143
O	-1.217046	-0.810821	1.948378
H	-0.644103	-1.467025	1.482218
H	-0.596458	-0.216321	2.381380
O	-0.926441	0.134529	-2.373212
H	-1.162972	0.848181	-2.973308
H	-1.429587	0.330474	-1.556489

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	H3	0.961535
O1	H2	0.976582
H4	O11	0.976707
O5	H9	0.986939
O5	H6	0.961742
O7	H10	0.961320
O7	H8	0.990394
O11	H12	0.979075
O13	H15	0.987967
O13	H14	0.960466
O16	H17	0.988014
O16	H18	0.962315
O19	H21	0.979074
O19	H20	0.961957

Solvation input


CPCM Dielectric	-0.06894332Eh
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	-534.00499707	Eh
Nuclear Repulsion	382.15280762	Eh
Electronic Energy	-916.15780468	Eh
One Electron Energy	-1497.36023402	Eh
Two Electron Energy	581.20242934	Eh
Potential Energy	-1064.70932753	Eh
Kinetic Energy	530.70433047	Eh
Virial Ratio	2.00621941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63393	-0.23684	-0.87077
y	-0.04301	-0.02916	-0.07217
z	0.92483	0.10765	1.03248
μ [Debye]			3.43799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00499707	Eh
Dispersion correction	-0.00696858	Eh
Final Single Point Energy	-533.95684122	Eh
CPCM Dielectric	-0.06894332	Eh
Nuclear Repulsion	382.15280762	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF93_orca
O	-0.004426	2.512836	0.707931
H	-0.821813	2.031452	0.475657
H	0.282144	2.097857	1.527050
H	1.028473	1.643859	-0.561743
O	0.340800	-2.569145	0.661764
H	0.683689	-3.155809	1.342584
O	-2.092805	0.802407	0.018624
H	-1.840854	0.160182	0.729621
H	1.119054	-2.030168	0.381082
H	-3.028525	0.988006	0.140703
O	1.427631	1.100047	-1.268163
H	0.650489	0.726348	-1.732001
O	2.445743	-1.077749	-0.085980
H	2.857862	-1.567741	-0.802880
H	2.085235	-0.262505	-0.514174
O	-1.224281	-0.813122	1.950361
H	-0.649402	-1.470533	1.487935
H	-0.606175	-0.220159	2.388789
O	-0.928302	0.130638	-2.377697
H	-1.165488	0.842798	-2.979413
H	-1.430808	0.327913	-1.560937

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	H3	0.961918
O1	H2	0.976629
H4	O11	0.976774
O5	H9	0.987400
O5	H6	0.961906
O7	H10	0.961729
O7	H8	0.990681
O11	H12	0.979156
O13	H15	0.988908
O13	H14	0.961187
O16	H17	0.988187
O16	H18	0.962226
O19	H21	0.979044
O19	H20	0.962025

Solvation input


CPCM Dielectric	-0.06889527Eh
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	-534.00504993	Eh
Nuclear Repulsion	382.16455870	Eh
Electronic Energy	-916.16960863	Eh
One Electron Energy	-1497.39387788	Eh
Two Electron Energy	581.22426925	Eh
Potential Energy	-1064.70448018	Eh
Kinetic Energy	530.69943025	Eh
Virial Ratio	2.00622880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63662	-0.23841	-0.87503
y	-0.05021	-0.02435	-0.07456
z	0.92275	0.10516	1.02791
μ [Debye]			3.43645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00504993	Eh
Dispersion correction	-0.00696814	Eh
Final Single Point Energy	-533.95687024	Eh
CPCM Dielectric	-0.06889527	Eh
Nuclear Repulsion	382.1645587	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF93_orca
O	0.015819	2.498355	0.722047
H	-0.805143	2.023308	0.488431
H	0.304918	2.072788	1.535881
H	1.021338	1.640577	-0.568513
O	0.346538	-2.557730	0.663646
H	0.691375	-3.144669	1.343672
O	-2.081439	0.808648	0.015393
H	-1.840894	0.163807	0.728845
H	1.123372	-2.014118	0.384096
H	-3.015439	1.008534	0.136716
O	1.418155	1.100010	-1.279131
H	0.640847	0.725068	-1.742064
O	2.444362	-1.061348	-0.084284
H	2.862295	-1.554746	-0.797620
H	2.080524	-0.248743	-0.519331
O	-1.244120	-0.822208	1.953711
H	-0.663327	-1.476349	1.492975
H	-0.632954	-0.233129	2.407814
O	-0.932833	0.120120	-2.388360
H	-1.172094	0.828764	-2.993622
H	-1.433150	0.320500	-1.571163

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	H3	0.962814
O1	H2	0.976844
H4	O11	0.977064
O5	H9	0.988501
O5	H6	0.962209
O7	H10	0.962824
O7	H8	0.991310
O11	H12	0.979335
O13	H15	0.990944
O13	H14	0.962786
O16	H17	0.988685
O16	H18	0.962677
O19	H21	0.978918
O19	H20	0.962166

Solvation input


CPCM Dielectric	-0.06896298Eh
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	-534.00514617	Eh
Nuclear Repulsion	382.19053215	Eh
Electronic Energy	-916.19567832	Eh
One Electron Energy	-1497.47053934	Eh
Two Electron Energy	581.27486102	Eh
Potential Energy	-1064.69283867	Eh
Kinetic Energy	530.68769250	Eh
Virial Ratio	2.00625124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64200	-0.24063	-0.88263
y	-0.05003	-0.01474	-0.06477
z	0.93230	0.10015	1.03246
μ [Debye]			3.45646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00514617	Eh
Dispersion correction	-0.00696645	Eh
Final Single Point Energy	-533.9569075	Eh
CPCM Dielectric	-0.06896298	Eh
Nuclear Repulsion	382.19053215	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF93_orca
O	0.042079	2.476089	0.738897
H	-0.785442	2.012047	0.504535
H	0.334063	2.035434	1.544361
H	1.018284	1.635936	-0.576384
O	0.353690	-2.542733	0.668938
H	0.703644	-3.128535	1.347422
O	-2.068830	0.816783	0.014337
H	-1.844631	0.163191	0.725795
H	1.126697	-1.992396	0.388872
H	-2.999473	1.034344	0.134465
O	1.410901	1.103733	-1.296404
H	0.632197	0.725200	-1.754431
O	2.443163	-1.039701	-0.082653
H	2.866657	-1.537139	-0.790340
H	2.072100	-0.234248	-0.527904
O	-1.271086	-0.834024	1.954198
H	-0.679144	-1.480393	1.495670
H	-0.670459	-0.247397	2.426960
O	-0.938098	0.107775	-2.396988
H	-1.182592	0.808131	-3.010054
H	-1.435689	0.315377	-1.580115

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	H3	0.963433
O1	H2	0.977267
H4	O11	0.977659
O5	H9	0.989367
O5	H6	0.962275
O7	H10	0.963255
O7	H8	0.991776
O11	H12	0.979518
O13	H15	0.992316
O13	H14	0.963126
O16	H17	0.989159
O16	H18	0.963529
O19	H21	0.978763
O19	H20	0.962354

Solvation input


CPCM Dielectric	-0.06907526Eh
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	-534.00522532	Eh
Nuclear Repulsion	382.29788215	Eh
Electronic Energy	-916.30310747	Eh
One Electron Energy	-1497.69659118	Eh
Two Electron Energy	581.39348371	Eh
Potential Energy	-1064.68342495	Eh
Kinetic Energy	530.67819963	Eh
Virial Ratio	2.00626938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65542	-0.24265	-0.89807
y	-0.05518	-0.00881	-0.06399
z	0.93907	0.09681	1.03588
μ [Debye]			3.48854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00522532	Eh
Dispersion correction	-0.00696865	Eh
Final Single Point Energy	-533.95692336	Eh
CPCM Dielectric	-0.06907526	Eh
Nuclear Repulsion	382.29788215	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF93_orca
O	0.044906	2.469183	0.739637
H	-0.783221	2.005969	0.506031
H	0.337129	2.027828	1.543979
H	1.021909	1.637712	-0.578819
O	0.353689	-2.540310	0.671271
H	0.704433	-3.124473	1.350571
O	-2.069946	0.816222	0.016046
H	-1.849010	0.163125	0.728643
H	1.125870	-1.989704	0.390727
H	-2.999555	1.036458	0.134693
O	1.413860	1.107699	-1.300850
H	0.634436	0.728418	-1.756897
O	2.443478	-1.037397	-0.083003
H	2.866681	-1.535714	-0.789401
H	2.074605	-0.233057	-0.530048
O	-1.275331	-0.835638	1.952337
H	-0.682300	-1.479946	1.492638
H	-0.674899	-0.246538	2.420383
O	-0.938020	0.107144	-2.393818
H	-1.185611	0.805173	-3.008095
H	-1.435091	0.315327	-1.576841

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	H3	0.962889
O1	H2	0.977207
H4	O11	0.977685
O5	H9	0.989007
O5	H6	0.962141
O7	H10	0.962681
O7	H8	0.991536
O11	H12	0.979456
O13	H15	0.991403
O13	H14	0.962506
O16	H17	0.989010
O16	H18	0.962613
O19	H21	0.978709
O19	H20	0.962228

Solvation input


CPCM Dielectric	-0.06911728Eh
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	-534.00525171	Eh
Nuclear Repulsion	382.39085937	Eh
Electronic Energy	-916.39611107	Eh
One Electron Energy	-1497.86857092	Eh
Two Electron Energy	581.47245985	Eh
Potential Energy	-1064.68968594	Eh
Kinetic Energy	530.68443423	Eh
Virial Ratio	2.00625761

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65748	-0.24195	-0.89943
y	-0.05263	-0.01279	-0.06542
z	0.93584	0.09938	1.03522
μ [Debye]			3.48970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00525171	Eh
Dispersion correction	-0.00697176	Eh
Final Single Point Energy	-533.95694112	Eh
CPCM Dielectric	-0.06911728	Eh
Nuclear Repulsion	382.39085937	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF93_orca
O	0.044906	2.469183	0.739637
H	-0.783221	2.005969	0.506031
H	0.337129	2.027828	1.543979
H	1.021909	1.637712	-0.578819
O	0.353689	-2.540310	0.671271
H	0.704433	-3.124473	1.350571
O	-2.069946	0.816222	0.016046
H	-1.849010	0.163125	0.728643
H	1.125870	-1.989704	0.390727
H	-2.999555	1.036458	0.134693
O	1.413860	1.107699	-1.300850
H	0.634436	0.728418	-1.756897
O	2.443478	-1.037397	-0.083003
H	2.866681	-1.535714	-0.789401
H	2.074605	-0.233057	-0.530048
O	-1.275331	-0.835638	1.952337
H	-0.682300	-1.479946	1.492638
H	-0.674899	-0.246538	2.420383
O	-0.938020	0.107144	-2.393818
H	-1.185611	0.805173	-3.008095
H	-1.435091	0.315327	-1.576841

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	H3	0.962889
O1	H2	0.977207
H4	O11	0.977685
O5	H9	0.989007
O5	H6	0.962141
O7	H10	0.962681
O7	H8	0.991536
O11	H12	0.979456
O13	H15	0.991403
O13	H14	0.962506
O16	H17	0.989010
O16	H18	0.962613
O19	H21	0.978709
O19	H20	0.962228

Solvation input


CPCM Dielectric	-0.06911848Eh
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	-534.00523926	Eh
Nuclear Repulsion	382.39085937	Eh
Electronic Energy	-916.39609863	Eh
One Electron Energy	-1497.86790745	Eh
Two Electron Energy	581.47180882	Eh
Potential Energy	-1064.68882812	Eh
Kinetic Energy	530.68358886	Eh
Virial Ratio	2.00625919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65748	-0.24190	-0.89938
y	-0.05263	-0.01283	-0.06546
z	0.93584	0.09950	1.03534
μ [Debye]			3.48986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00523926	Eh
Dispersion correction	-0.00697176	Eh
Final Single Point Energy	-533.95692868	Eh
CPCM Dielectric	-0.06911848	Eh
Nuclear Repulsion	382.39085937	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