/7H2O/7H2O-solo/gas CONF23

Title:	/7H2O/7H2O-solo/gas CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496225
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF23_orca
O	-0.075495	2.249270	0.057151
H	-0.936787	1.824858	0.230353
H	0.553153	1.728688	0.576024
H	0.269516	1.841387	-1.547037
O	-2.268256	0.580003	0.542023
H	-2.202831	0.296533	1.456812
O	-0.945191	-1.766352	-0.455084
H	-0.084801	-1.466374	-0.886066
H	-1.967373	-0.187325	0.031235
H	-1.316004	-2.452646	-1.013910
O	0.541457	1.438248	-2.408221
H	1.180540	2.039828	-2.792406
O	1.302496	-0.902329	-1.378874
H	1.717660	-0.592263	-0.562384
H	1.091306	-0.075205	-1.877579
O	-0.294503	-1.606400	2.131370
H	-0.024117	-2.428081	2.544265
H	-0.588247	-1.838314	1.221659
O	1.600499	0.192566	1.355877
H	0.956685	-0.431721	1.752441
H	2.275548	0.350526	2.016102

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	0.975678
O1	H3	0.967178
H4	O11	0.988995
O5	H9	0.969653
O5	H6	0.959935
O7	H8	1.007970
O7	H10	0.959577
O11	H12	0.958083
O13	H14	0.967036
O13	H15	0.988657
O16	H17	0.958515
O16	H18	0.983689
O19	H21	0.957361
O19	H20	0.980558

Total SCF energy

	Value	Units
Total Energy	-533.96655077	Eh
Nuclear Repulsion	394.78154853	Eh
Electronic Energy	-928.74809930	Eh
One Electron Energy	-1522.81166717	Eh
Two Electron Energy	594.06356787	Eh
Potential Energy	-1064.73717638	Eh
Kinetic Energy	530.77062561	Eh
Virial Ratio	2.00602129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00069	-0.17887	0.82183
y	-1.46506	0.08944	-1.37561
z	1.21610	-0.13635	1.07975
μ [Debye]			4.91137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96655077	Eh
Dispersion correction	-0.00750707	Eh
Final Single Point Energy	-533.91604397	Eh
Nuclear Repulsion	394.78154853	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF23_orca
O	-0.074091	2.246926	0.058428
H	-0.934572	1.821163	0.232772
H	0.554978	1.725159	0.576110
H	0.269983	1.841551	-1.545922
O	-2.267930	0.579828	0.541609
H	-2.206258	0.293653	1.455742
O	-0.947147	-1.766550	-0.457797
H	-0.087540	-1.463670	-0.889056
H	-1.969187	-0.188545	0.030746
H	-1.314877	-2.456762	-1.012174
O	0.542674	1.439561	-2.407699
H	1.182844	2.040965	-2.789854
O	1.301475	-0.902295	-1.377234
H	1.714007	-0.590616	-0.560031
H	1.089380	-0.076405	-1.877098
O	-0.294776	-1.602575	2.129736
H	-0.025215	-2.422344	2.546500
H	-0.586274	-1.837547	1.220970
O	1.600796	0.195111	1.354367
H	0.959965	-0.433768	1.749356
H	2.277016	0.352061	2.014284

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	0.975755
O1	H3	0.967452
H4	O11	0.989250
O5	H9	0.969858
O5	H6	0.959864
O7	H8	1.008288
O7	H10	0.958620
O11	H12	0.957887
O13	H14	0.967030
O13	H15	0.988404
O16	H17	0.958320
O16	H18	0.982873
O19	H21	0.957809
O19	H20	0.980902

Total SCF energy

	Value	Units
Total Energy	-533.96663809	Eh
Nuclear Repulsion	394.89747475	Eh
Electronic Energy	-928.86411283	Eh
One Electron Energy	-1523.04150288	Eh
Two Electron Energy	594.17739005	Eh
Potential Energy	-1064.73890806	Eh
Kinetic Energy	530.77226998	Eh
Virial Ratio	2.00601834

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00070	-0.17775	0.82295
y	-1.47754	0.08940	-1.38814
z	1.22317	-0.13351	1.08967
μ [Debye]			4.94937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96663809	Eh
Dispersion correction	-0.00751214	Eh
Final Single Point Energy	-533.91605889	Eh
Nuclear Repulsion	394.89747475	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF23_orca
O	-0.069208	2.237782	0.063544
H	-0.928659	1.809730	0.239333
H	0.559764	1.712089	0.578810
H	0.272641	1.843034	-1.541429
O	-2.268871	0.578364	0.539986
H	-2.213338	0.284947	1.452218
O	-0.953585	-1.765990	-0.466014
H	-0.089320	-1.467499	-0.892571
H	-1.974973	-0.191333	0.027448
H	-1.314656	-2.468163	-1.007041
O	0.544371	1.444855	-2.405963
H	1.189262	2.044384	-2.782379
O	1.296605	-0.900067	-1.373350
H	1.706472	-0.586809	-0.555281
H	1.086382	-0.075766	-1.875280
O	-0.290802	-1.591406	2.124908
H	-0.026882	-2.408340	2.549989
H	-0.586643	-1.831520	1.220648
O	1.608360	0.193534	1.343958
H	0.957492	-0.422608	1.744592
H	2.280832	0.355700	2.007639

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	0.976108
O1	H3	0.968224
H4	O11	0.989850
O5	H9	0.970312
O5	H6	0.959867
O7	H8	1.008961
O7	H10	0.957146
O11	H12	0.957606
O13	H14	0.967139
O13	H15	0.987724
O16	H17	0.957982
O16	H18	0.981256
O19	H21	0.958639
O19	H20	0.981717

Total SCF energy

	Value	Units
Total Energy	-533.96688019	Eh
Nuclear Repulsion	395.27376333	Eh
Electronic Energy	-929.24064352	Eh
One Electron Energy	-1523.79606861	Eh
Two Electron Energy	594.55542508	Eh
Potential Energy	-1064.74247380	Eh
Kinetic Energy	530.77559361	Eh
Virial Ratio	2.00601250

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.98604	-0.17115	0.81489
y	-1.49517	0.08754	-1.40763
z	1.25899	-0.12907	1.12992
μ [Debye]			5.03391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96688019	Eh
Dispersion correction	-0.0075281	Eh
Final Single Point Energy	-533.91606592	Eh
Nuclear Repulsion	395.27376333	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF23_orca
O	-0.069532	2.237322	0.064245
H	-0.929283	1.809202	0.238608
H	0.559795	1.711551	0.578797
H	0.272523	1.842998	-1.540899
O	-2.269559	0.577076	0.539492
H	-2.212482	0.283455	1.451625
O	-0.953711	-1.767375	-0.464775
H	-0.091940	-1.465141	-0.893454
H	-1.974983	-0.191315	0.025582
H	-1.314820	-2.469269	-1.007337
O	0.544529	1.445532	-2.405545
H	1.190240	2.045096	-2.780947
O	1.295105	-0.900076	-1.373393
H	1.707001	-0.588537	-0.555571
H	1.087696	-0.074608	-1.874883
O	-0.291726	-1.589424	2.125811
H	-0.027828	-2.406212	2.551478
H	-0.585939	-1.830003	1.220612
O	1.606816	0.195251	1.344665
H	0.961243	-0.426555	1.744413
H	2.282097	0.355954	2.005247

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	0.976146
O1	H3	0.968117
H4	O11	0.989737
O5	H9	0.970208
O5	H6	0.959926
O7	H8	1.008841
O7	H10	0.957825
O11	H12	0.957782
O13	H14	0.967237
O13	H15	0.987881
O16	H17	0.958111
O16	H18	0.981746
O19	H21	0.958227
O19	H20	0.981430

Total SCF energy

	Value	Units
Total Energy	-533.96690319	Eh
Nuclear Repulsion	395.29254247	Eh
Electronic Energy	-929.25944567	Eh
One Electron Energy	-1523.83419679	Eh
Two Electron Energy	594.57475113	Eh
Potential Energy	-1064.74084082	Eh
Kinetic Energy	530.77393762	Eh
Virial Ratio	2.00601568

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.99840	-0.17326	0.82514
y	-1.49824	0.08731	-1.41094
z	1.25043	-0.12760	1.12283
μ [Debye]			5.04043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96690319	Eh
Dispersion correction	-0.00752881	Eh
Final Single Point Energy	-533.91608002	Eh
Nuclear Repulsion	395.29254247	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF23_orca
O	-0.069924	2.235749	0.065998
H	-0.930871	1.809705	0.238916
H	0.559795	1.709699	0.579335
H	0.272031	1.843034	-1.539684
O	-2.270239	0.574478	0.537661
H	-2.211199	0.281570	1.449947
O	-0.952659	-1.769689	-0.461911
H	-0.093120	-1.465373	-0.893189
H	-1.977401	-0.193157	0.022144
H	-1.314273	-2.470888	-1.006850
O	0.546792	1.447714	-2.404215
H	1.194003	2.048235	-2.776096
O	1.293562	-0.900873	-1.375770
H	1.705989	-0.588973	-0.558254
H	1.083182	-0.075172	-1.876393
O	-0.293042	-1.584986	2.126720
H	-0.031004	-2.401583	2.554400
H	-0.584449	-1.827246	1.219942
O	1.608654	0.194606	1.344072
H	0.964746	-0.428332	1.744265
H	2.284669	0.356410	2.002735

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	0.976035
O1	H3	0.967879
H4	O11	0.989538
O5	H9	0.969936
O5	H6	0.959972
O7	H8	1.008671
O7	H10	0.958855
O11	H12	0.958020
O13	H14	0.967321
O13	H15	0.988264
O16	H17	0.958334
O16	H18	0.982779
O19	H21	0.957608
O19	H20	0.981236

Total SCF energy

	Value	Units
Total Energy	-533.96692785	Eh
Nuclear Repulsion	395.31186495	Eh
Electronic Energy	-929.27879281	Eh
One Electron Energy	-1523.87334378	Eh
Two Electron Energy	594.59455097	Eh
Potential Energy	-1064.73847624	Eh
Kinetic Energy	530.77154838	Eh
Virial Ratio	2.00602025

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.99534	-0.17315	0.82220
y	-1.49498	0.08690	-1.40808
z	1.24530	-0.12749	1.11781
μ [Debye]			5.02492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96692785	Eh
Dispersion correction	-0.0075296	Eh
Final Single Point Energy	-533.91608769	Eh
Nuclear Repulsion	395.31186495	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF23_orca
O	-0.070469	2.233424	0.068661
H	-0.930955	1.806004	0.239993
H	0.560085	1.706763	0.580455
H	0.274527	1.844927	-1.537017
O	-2.272890	0.572519	0.536583
H	-2.212527	0.279122	1.448567
O	-0.953504	-1.771633	-0.461667
H	-0.094329	-1.466622	-0.893410
H	-1.978571	-0.194059	0.020447
H	-1.312906	-2.475222	-1.004715
O	0.546989	1.450417	-2.402665
H	1.196768	2.049091	-2.772952
O	1.290722	-0.900253	-1.377363
H	1.705302	-0.591164	-0.559851
H	1.084002	-0.072810	-1.876569
O	-0.293201	-1.579697	2.125775
H	-0.034266	-2.395739	2.556358
H	-0.585826	-1.824041	1.219918
O	1.610963	0.194768	1.341480
H	0.967115	-0.427697	1.742756
H	2.288207	0.356837	1.998989

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	0.975950
O1	H3	0.967938
H4	O11	0.989556
O5	H9	0.969877
O5	H6	0.959917
O7	H8	1.008769
O7	H10	0.958701
O11	H12	0.957985
O13	H14	0.967336
O13	H15	0.988232
O16	H17	0.958318
O16	H18	0.982807
O19	H21	0.957729
O19	H20	0.981339

Total SCF energy

	Value	Units
Total Energy	-533.96696468	Eh
Nuclear Repulsion	395.37029764	Eh
Electronic Energy	-929.33726232	Eh
One Electron Energy	-1523.98927604	Eh
Two Electron Energy	594.65201371	Eh
Potential Energy	-1064.73909776	Eh
Kinetic Energy	530.77213307	Eh
Virial Ratio	2.00601922

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00666	-0.17501	0.83165
y	-1.50133	0.08680	-1.41453
z	1.24967	-0.12741	1.12226
μ [Debye]			5.05300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96696468	Eh
Dispersion correction	-0.00753172	Eh
Final Single Point Energy	-533.9160939	Eh
Nuclear Repulsion	395.37029764	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF23_orca
O	-0.070020	2.229534	0.072148
H	-0.930462	1.801396	0.241802
H	0.560359	1.701883	0.583383
H	0.273502	1.846042	-1.534490
O	-2.275933	0.570217	0.534930
H	-2.215204	0.275868	1.446545
O	-0.953730	-1.775207	-0.461365
H	-0.096457	-1.467171	-0.895182
H	-1.982419	-0.196639	0.018676
H	-1.310374	-2.481870	-1.001359
O	0.549804	1.454113	-2.400354
H	1.202627	2.052809	-2.765032
O	1.287494	-0.900218	-1.379984
H	1.704878	-0.592930	-0.563264
H	1.082588	-0.071642	-1.877878
O	-0.293601	-1.571493	2.124523
H	-0.039842	-2.386297	2.560361
H	-0.586043	-1.819422	1.219835
O	1.615767	0.193335	1.336365
H	0.968632	-0.424037	1.740795
H	2.293664	0.356678	1.993332

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	0.975933
O1	H3	0.968067
H4	O11	0.989784
O5	H9	0.969916
O5	H6	0.959881
O7	H8	1.008960
O7	H10	0.958207
O11	H12	0.957917
O13	H14	0.967299
O13	H15	0.988141
O16	H17	0.958256
O16	H18	0.982574
O19	H21	0.958035
O19	H20	0.981578

Total SCF energy

	Value	Units
Total Energy	-533.96701317	Eh
Nuclear Repulsion	395.45014799	Eh
Electronic Energy	-929.41716116	Eh
One Electron Energy	-1524.14919734	Eh
Two Electron Energy	594.73203619	Eh
Potential Energy	-1064.73950366	Eh
Kinetic Energy	530.77249049	Eh
Virial Ratio	2.00601863

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00373	-0.17375	0.82999
y	-1.50315	0.08632	-1.41683
z	1.26103	-0.12775	1.13327
μ [Debye]			5.07125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96701317	Eh
Dispersion correction	-0.00753465	Eh
Final Single Point Energy	-533.91610073	Eh
Nuclear Repulsion	395.45014799	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF23_orca
O	-0.071091	2.226698	0.075847
H	-0.931353	1.797966	0.244632
H	0.559935	1.697984	0.585389
H	0.275959	1.848079	-1.530587
O	-2.279222	0.567932	0.533474
H	-2.217804	0.272848	1.444851
O	-0.953123	-1.777280	-0.461634
H	-0.094004	-1.473496	-0.894808
H	-1.987800	-0.199562	0.017029
H	-1.307892	-2.488004	-0.997382
O	0.552489	1.458786	-2.397652
H	1.208783	2.056314	-2.757912
O	1.285265	-0.900401	-1.384782
H	1.704336	-0.593845	-0.568713
H	1.077241	-0.071188	-1.880318
O	-0.295927	-1.562631	2.123726
H	-0.047277	-2.375980	2.565162
H	-0.584774	-1.814302	1.218887
O	1.619832	0.192804	1.332419
H	0.972426	-0.423551	1.738138
H	2.299231	0.355791	1.988022

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	0.975884
O1	H3	0.968176
H4	O11	0.989858
O5	H9	0.969891
O5	H6	0.959924
O7	H8	1.008965
O7	H10	0.958131
O11	H12	0.957888
O13	H14	0.967246
O13	H15	0.988142
O16	H17	0.958243
O16	H18	0.982601
O19	H21	0.958104
O19	H20	0.981650

Total SCF energy

	Value	Units
Total Energy	-533.96703427	Eh
Nuclear Repulsion	395.47485023	Eh
Electronic Energy	-929.44188451	Eh
One Electron Energy	-1524.19906652	Eh
Two Electron Energy	594.75718201	Eh
Potential Energy	-1064.74003037	Eh
Kinetic Energy	530.77299610	Eh
Virial Ratio	2.00601771

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00762	-0.17481	0.83281
y	-1.51720	0.08870	-1.42849
z	1.27317	-0.12921	1.14397
μ [Debye]			5.11074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96703427	Eh
Dispersion correction	-0.0075348	Eh
Final Single Point Energy	-533.91610455	Eh
Nuclear Repulsion	395.47485023	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF23_orca
O	-0.071091	2.226698	0.075847
H	-0.931353	1.797966	0.244632
H	0.559935	1.697984	0.585389
H	0.275959	1.848079	-1.530587
O	-2.279222	0.567932	0.533474
H	-2.217804	0.272848	1.444851
O	-0.953123	-1.777280	-0.461634
H	-0.094004	-1.473496	-0.894808
H	-1.987800	-0.199562	0.017029
H	-1.307892	-2.488004	-0.997382
O	0.552489	1.458786	-2.397652
H	1.208783	2.056314	-2.757912
O	1.285265	-0.900401	-1.384782
H	1.704336	-0.593845	-0.568713
H	1.077241	-0.071188	-1.880318
O	-0.295927	-1.562631	2.123726
H	-0.047277	-2.375980	2.565162
H	-0.584774	-1.814302	1.218887
O	1.619832	0.192804	1.332419
H	0.972426	-0.423551	1.738138
H	2.299231	0.355791	1.988022

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	0.975884
O1	H3	0.968176
H4	O11	0.989858
O5	H9	0.969891
O5	H6	0.959924
O7	H8	1.008965
O7	H10	0.958131
O11	H12	0.957888
O13	H14	0.967246
O13	H15	0.988142
O16	H17	0.958243
O16	H18	0.982601
O19	H21	0.958104
O19	H20	0.981650

Total SCF energy

	Value	Units
Total Energy	-533.96703088	Eh
Nuclear Repulsion	395.47485023	Eh
Electronic Energy	-929.44188111	Eh
One Electron Energy	-1524.19881925	Eh
Two Electron Energy	594.75693813	Eh
Potential Energy	-1064.73981799	Eh
Kinetic Energy	530.77278711	Eh
Virial Ratio	2.00601810

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00762	-0.17486	0.83276
y	-1.51720	0.08881	-1.42838
z	1.27317	-0.12927	1.14390
μ [Debye]			5.11039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96703088	Eh
Dispersion correction	-0.0075348	Eh
Final Single Point Energy	-533.91610116	Eh
Nuclear Repulsion	395.47485023	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges