/9H2O/9Agua-solo/basicity/water CONF69

Title:	/9H2O/9Agua-solo/basicity/water CONF69_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497450
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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]

28
/9H2O/9Agua-solo/basicity/water CONF69_orca
O	-1.215671	-1.132064	-0.251452
H	-1.887642	-1.647685	-0.755525
H	-0.719375	-0.605640	-0.914627
H	0.992695	1.203584	1.469969
H	0.113602	0.286875	-2.926691
H	0.016083	-1.897316	0.727326
O	2.826470	0.084173	-1.337475
H	2.696153	0.106850	-0.368496
O	0.238119	1.890093	1.494526
H	-0.645657	1.362447	1.629709
H	3.084609	-0.823253	-1.525082
H	0.179790	2.314952	0.552443
O	0.255268	0.413147	-1.982938
H	1.220559	0.247516	-1.822560
O	2.078346	0.115160	1.333331
H	2.720257	0.125370	2.052631
O	0.761213	-2.164679	1.310276
H	0.365506	-2.258371	2.184557
O	-1.880429	0.545032	1.704013
H	-1.737612	-0.100393	0.963384
H	-2.615619	1.100731	1.419099
O	-3.053237	-2.531584	-1.662465
H	-3.910567	-2.223175	-1.343606
H	-2.989416	-3.432018	-1.332309
O	0.047435	2.828668	-0.843945
H	0.860047	3.300939	-1.059275
H	0.089193	1.995359	-1.373050
H	1.618664	-0.771438	1.376098

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	0.981444
O1	H2	0.985647
H4	O9	1.020433
H5	O13	0.962644
H6	O17	0.983124
O7	H11	0.961901
O7	H8	0.977966
O9	H12	1.035098
O9	H10	1.038145
O13	H14	0.992442
O15	H16	0.964130
O15	H28	0.999596
O17	H18	0.964225
O19	H20	0.992724
O19	H21	0.964615
O22	H24	0.961175
O22	H23	0.965299
O25	H27	0.987978
O25	H26	0.964233

Solvation input


CPCM Dielectric	-0.13990644Eh
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	-687.04608131	Eh
Nuclear Repulsion	616.02985126	Eh
Electronic Energy	-1303.07593258	Eh
One Electron Energy	-2160.16573971	Eh
Two Electron Energy	857.08980714	Eh
Potential Energy	-1369.66642481	Eh
Kinetic Energy	682.62034349	Eh
Virial Ratio	2.00648345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55436	-0.05550	-0.60985
y	-1.50213	0.58932	-0.91281
z	-0.45291	0.39064	-0.06227
μ [Debye]			2.79484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04608131	Eh
Dispersion correction	-0.01066437	Eh
Final Single Point Energy	-686.9776838	Eh
CPCM Dielectric	-0.13990644	Eh
Nuclear Repulsion	616.02985126	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF69_orca
O	-1.213832	-1.132245	-0.254023
H	-1.884906	-1.649865	-0.755958
H	-0.720072	-0.604526	-0.917777
H	0.991577	1.203553	1.474448
H	0.116539	0.294487	-2.927191
H	0.015156	-1.896427	0.727474
O	2.826903	0.081518	-1.338290
H	2.696462	0.105340	-0.369679
O	0.238870	1.892393	1.495409
H	-0.646725	1.366440	1.626742
H	3.081405	-0.827632	-1.525124
H	0.185909	2.316322	0.552763
O	0.257159	0.415836	-1.982353
H	1.220772	0.245877	-1.821141
O	2.077532	0.116715	1.333473
H	2.719218	0.127122	2.052861
O	0.760006	-2.162808	1.311571
H	0.362613	-2.260660	2.183240
O	-1.877637	0.544035	1.700299
H	-1.735389	-0.103801	0.962021
H	-2.613973	1.097246	1.415444
O	-3.056685	-2.534182	-1.656949
H	-3.913137	-2.228891	-1.339620
H	-2.995154	-3.439245	-1.334551
O	0.048323	2.832228	-0.841590
H	0.859502	3.305789	-1.058557
H	0.089689	1.998716	-1.370859
H	1.618651	-0.770020	1.375786

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	0.981252
O1	H2	0.984992
H4	O9	1.020543
H5	O13	0.962922
H6	O17	0.983326
O7	H11	0.962409
O7	H8	0.977645
O9	H12	1.034941
O9	H10	1.038342
O13	H14	0.991678
O15	H16	0.964048
O15	H28	0.999330
O17	H18	0.962966
O19	H20	0.992462
O19	H21	0.964041
O22	H24	0.962739
O22	H23	0.963021
O25	H27	0.988220
O25	H26	0.964026

Solvation input


CPCM Dielectric	-0.13969959Eh
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	-687.04609870	Eh
Nuclear Repulsion	616.03465207	Eh
Electronic Energy	-1303.08075077	Eh
One Electron Energy	-2160.18461409	Eh
Two Electron Energy	857.10386332	Eh
Potential Energy	-1369.67581649	Eh
Kinetic Energy	682.62971779	Eh
Virial Ratio	2.00646966

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56241	-0.05489	-0.61730
y	-1.51637	0.59042	-0.92595
z	-0.46237	0.38936	-0.07301
μ [Debye]			2.83474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.0460987	Eh
Dispersion correction	-0.01066227	Eh
Final Single Point Energy	-686.97772516	Eh
CPCM Dielectric	-0.13969959	Eh
Nuclear Repulsion	616.03465207	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF69_orca
O	-1.210292	-1.134909	-0.261081
H	-1.882772	-1.653174	-0.758641
H	-0.717659	-0.607778	-0.925825
H	0.997378	1.213376	1.470940
H	0.119714	0.310658	-2.927625
H	0.013541	-1.895290	0.726261
O	2.827784	0.073108	-1.339280
H	2.697431	0.098520	-0.371209
O	0.239296	1.896545	1.498441
H	-0.641293	1.361007	1.628469
H	3.075181	-0.838748	-1.525311
H	0.180087	2.325870	0.558699
O	0.259683	0.422466	-1.981184
H	1.222471	0.252029	-1.821613
O	2.075195	0.118676	1.334341
H	2.715990	0.129909	2.054402
O	0.757327	-2.161061	1.312444
H	0.356899	-2.264225	2.180693
O	-1.872836	0.540594	1.691072
H	-1.729286	-0.104645	0.951300
H	-2.608258	1.094485	1.407298
O	-3.064434	-2.545471	-1.647719
H	-3.918518	-2.241000	-1.330212
H	-3.005884	-3.454245	-1.330764
O	0.052013	2.840116	-0.837237
H	0.862273	3.315602	-1.052460
H	0.095024	2.006560	-1.366694
H	1.612711	-0.765548	1.380367

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	0.981040
O1	H2	0.984070
H4	O9	1.020865
H5	O13	0.963246
H6	O17	0.983597
O7	H11	0.962961
O7	H8	0.977138
O9	H12	1.034863
O9	H10	1.038819
O13	H14	0.990693
O15	H16	0.963967
O15	H28	0.998930
O17	H18	0.961687
O19	H20	0.992070
O19	H21	0.963415
O22	H24	0.964240
O22	H23	0.960715
O25	H27	0.988428
O25	H26	0.963810

Solvation input


CPCM Dielectric	-0.13947042Eh
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	-687.04607364	Eh
Nuclear Repulsion	615.90618102	Eh
Electronic Energy	-1302.95225466	Eh
One Electron Energy	-2159.93529720	Eh
Two Electron Energy	856.98304254	Eh
Potential Energy	-1369.68264725	Eh
Kinetic Energy	682.63657362	Eh
Virial Ratio	2.00645951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57039	-0.05418	-0.62457
y	-1.50746	0.59432	-0.91314
z	-0.46816	0.38934	-0.07881
μ [Debye]			2.81914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04607364	Eh
Dispersion correction	-0.01065582	Eh
Final Single Point Energy	-686.9777495	Eh
CPCM Dielectric	-0.13947042	Eh
Nuclear Repulsion	615.90618102	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF69_orca
O	-1.208524	-1.136609	-0.265831
H	-1.882036	-1.655445	-0.761128
H	-0.717253	-0.608529	-0.930902
H	0.994869	1.212197	1.475477
H	0.120991	0.319556	-2.927953
H	0.013302	-1.894690	0.724365
O	2.827922	0.068018	-1.339694
H	2.698216	0.094514	-0.371643
O	0.239544	1.898611	1.500060
H	-0.643304	1.365286	1.625108
H	3.072897	-0.844502	-1.525119
H	0.185947	2.328092	0.560087
O	0.260064	0.428383	-1.981127
H	1.222208	0.254487	-1.821077
O	2.074142	0.120128	1.335374
H	2.714967	0.131168	2.055417
O	0.755836	-2.160396	1.312196
H	0.353594	-2.263798	2.179878
O	-1.870105	0.539230	1.686403
H	-1.724889	-0.106165	0.946870
H	-2.607089	1.091135	1.402502
O	-3.068627	-2.553524	-1.643450
H	-3.922279	-2.247878	-1.324236
H	-3.009916	-3.461375	-1.325365
O	0.054176	2.845482	-0.834164
H	0.863522	3.322407	-1.049722
H	0.097530	2.012581	-1.364399
H	1.613052	-0.764865	1.379951

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	0.981089
O1	H2	0.983935
H4	O9	1.020923
H5	O13	0.963153
H6	O17	0.983617
O7	H11	0.962854
O7	H8	0.977061
O9	H12	1.034831
O9	H10	1.038987
O13	H14	0.990746
O15	H16	0.963971
O15	H28	0.998901
O17	H18	0.961958
O19	H20	0.992236
O19	H21	0.963506
O22	H24	0.963752
O22	H23	0.961269
O25	H27	0.988308
O25	H26	0.963828

Solvation input


CPCM Dielectric	-0.13946747Eh
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	-687.04601164	Eh
Nuclear Repulsion	615.76376453	Eh
Electronic Energy	-1302.80977617	Eh
One Electron Energy	-2159.65255346	Eh
Two Electron Energy	856.84277730	Eh
Potential Energy	-1369.67859774	Eh
Kinetic Energy	682.63258610	Eh
Virial Ratio	2.00646530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57218	-0.05406	-0.62623
y	-1.50550	0.59596	-0.90954
z	-0.46807	0.38998	-0.07809
μ [Debye]			2.81386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04601164	Eh
Dispersion correction	-0.01065058	Eh
Final Single Point Energy	-686.97772086	Eh
CPCM Dielectric	-0.13946747	Eh
Nuclear Repulsion	615.76376453	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF69_orca
O	-1.206854	-1.137963	-0.271968
H	-1.879353	-1.660511	-0.764803
H	-0.718359	-0.607528	-0.937433
H	0.994915	1.213699	1.476702
H	0.122247	0.330282	-2.928248
H	0.012994	-1.894118	0.721567
O	2.828124	0.061453	-1.339863
H	2.698428	0.088808	-0.371805
O	0.239880	1.900521	1.501590
H	-0.643008	1.365938	1.623190
H	3.070582	-0.851461	-1.524918
H	0.187938	2.331807	0.562382
O	0.260516	0.436840	-1.981302
H	1.221780	0.256503	-1.820452
O	2.073856	0.121704	1.336822
H	2.714164	0.132316	2.057383
O	0.754556	-2.158943	1.310798
H	0.350587	-2.264548	2.178342
O	-1.868071	0.538562	1.680185
H	-1.722437	-0.109443	0.942448
H	-2.604217	1.090800	1.393581
O	-3.073573	-2.562442	-1.635641
H	-3.928956	-2.258693	-1.314855
H	-3.013592	-3.470609	-1.321471
O	0.057289	2.853263	-0.830715
H	0.867840	3.329118	-1.044488
H	0.100211	2.020760	-1.361119
H	1.611247	-0.762509	1.381981

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	0.981240
O1	H2	0.983970
H4	O9	1.020991
H5	O13	0.962902
H6	O17	0.983483
O7	H11	0.962519
O7	H8	0.977090
O9	H12	1.034803
O9	H10	1.039258
O13	H14	0.991172
O15	H16	0.964010
O15	H28	0.998939
O17	H18	0.962796
O19	H20	0.992661
O19	H21	0.963857
O22	H24	0.962844
O22	H23	0.962729
O25	H27	0.988045
O25	H26	0.963914

Solvation input


CPCM Dielectric	-0.13938875Eh
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	-687.04602152	Eh
Nuclear Repulsion	615.57352328	Eh
Electronic Energy	-1302.61954480	Eh
One Electron Energy	-2159.28336314	Eh
Two Electron Energy	856.66381833	Eh
Potential Energy	-1369.67362299	Eh
Kinetic Energy	682.62760147	Eh
Virial Ratio	2.00647267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57552	-0.05457	-0.63009
y	-1.51485	0.59648	-0.91837
z	-0.46842	0.39083	-0.07759
μ [Debye]			2.83777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04602152	Eh
Dispersion correction	-0.01064379	Eh
Final Single Point Energy	-686.97776508	Eh
CPCM Dielectric	-0.13938875	Eh
Nuclear Repulsion	615.57352328	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF69_orca
O	-1.205850	-1.140376	-0.278561
H	-1.881559	-1.661240	-0.768933
H	-0.716671	-0.611128	-0.944445
H	0.994367	1.213916	1.478941
H	0.122424	0.340700	-2.928482
H	0.013309	-1.894144	0.718217
O	2.827591	0.055045	-1.339146
H	2.698267	0.084510	-0.371074
O	0.239778	1.901256	1.503608
H	-0.643674	1.366099	1.620837
H	3.066587	-0.858827	-1.523250
H	0.190612	2.334682	0.565385
O	0.260936	0.443549	-1.981213
H	1.222784	0.264008	-1.822393
O	2.073399	0.122163	1.338840
H	2.713496	0.131827	2.059654
O	0.753207	-2.158615	1.309535
H	0.347686	-2.261894	2.176975
O	-1.866418	0.536701	1.673211
H	-1.720150	-0.105796	0.930647
H	-2.603957	1.089556	1.390583
O	-3.077053	-2.573387	-1.628527
H	-3.932551	-2.267850	-1.307692
H	-3.016387	-3.479476	-1.310260
O	0.060593	2.859582	-0.826912
H	0.870185	3.337659	-1.039910
H	0.105287	2.028319	-1.358798
H	1.612479	-0.763128	1.381064

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	0.981224
O1	H2	0.984046
H4	O9	1.021004
H5	O13	0.962851
H6	O17	0.983387
O7	H11	0.962380
O7	H8	0.977116
O9	H12	1.034668
O9	H10	1.039530
O13	H14	0.991267
O15	H16	0.964049
O15	H28	0.998985
O17	H18	0.963102
O19	H20	0.992773
O19	H21	0.964101
O22	H24	0.962274
O22	H23	0.963413
O25	H27	0.987876
O25	H26	0.964036

Solvation input


CPCM Dielectric	-0.13935036Eh
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	-687.04600025	Eh
Nuclear Repulsion	615.41789617	Eh
Electronic Energy	-1302.46389641	Eh
One Electron Energy	-2158.98094212	Eh
Two Electron Energy	856.51704571	Eh
Potential Energy	-1369.67088599	Eh
Kinetic Energy	682.62488575	Eh
Virial Ratio	2.00647664

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57672	-0.05508	-0.63180
y	-1.49656	0.59781	-0.89875
z	-0.47080	0.39214	-0.07866
μ [Debye]			2.79957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04600025	Eh
Dispersion correction	-0.0106374	Eh
Final Single Point Energy	-686.97777313	Eh
CPCM Dielectric	-0.13935036	Eh
Nuclear Repulsion	615.41789617	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/water CONF69_orca
O	-1.205850	-1.140376	-0.278561
H	-1.881559	-1.661240	-0.768933
H	-0.716671	-0.611128	-0.944445
H	0.994367	1.213916	1.478941
H	0.122424	0.340700	-2.928482
H	0.013309	-1.894144	0.718217
O	2.827591	0.055045	-1.339146
H	2.698267	0.084510	-0.371074
O	0.239778	1.901256	1.503608
H	-0.643674	1.366099	1.620837
H	3.066587	-0.858827	-1.523250
H	0.190612	2.334682	0.565385
O	0.260936	0.443549	-1.981213
H	1.222784	0.264008	-1.822393
O	2.073399	0.122163	1.338840
H	2.713496	0.131827	2.059654
O	0.753207	-2.158615	1.309535
H	0.347686	-2.261894	2.176975
O	-1.866418	0.536701	1.673211
H	-1.720150	-0.105796	0.930647
H	-2.603957	1.089556	1.390583
O	-3.077053	-2.573387	-1.628527
H	-3.932551	-2.267850	-1.307692
H	-3.016387	-3.479476	-1.310260
O	0.060593	2.859582	-0.826912
H	0.870185	3.337659	-1.039910
H	0.105287	2.028319	-1.358798
H	1.612479	-0.763128	1.381064

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	0.981224
O1	H2	0.984046
H4	O9	1.021004
H5	O13	0.962851
H6	O17	0.983387
O7	H11	0.962380
O7	H8	0.977116
O9	H12	1.034668
O9	H10	1.039530
O13	H14	0.991267
O15	H16	0.964049
O15	H28	0.998985
O17	H18	0.963102
O19	H20	0.992773
O19	H21	0.964101
O22	H24	0.962274
O22	H23	0.963413
O25	H27	0.987876
O25	H26	0.964036

Solvation input


CPCM Dielectric	-0.13933955Eh
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	-687.04605072	Eh
Nuclear Repulsion	615.41789617	Eh
Electronic Energy	-1302.46394689	Eh
One Electron Energy	-2158.98119359	Eh
Two Electron Energy	856.51724670	Eh
Potential Energy	-1369.67156284	Eh
Kinetic Energy	682.62551212	Eh
Virial Ratio	2.00647579

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57672	-0.05503	-0.63175
y	-1.49656	0.59732	-0.89924
z	-0.47080	0.39220	-0.07860
μ [Debye]			2.80050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.04605072	Eh
Dispersion correction	-0.0106374	Eh
Final Single Point Energy	-686.97782361	Eh
CPCM Dielectric	-0.13933955	Eh
Nuclear Repulsion	615.41789617	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