/8H2O/8h2O-solo/water CONF19

Title:	/8H2O/8h2O-solo/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495707
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16O8
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]

24
/8H2O/8h2O-solo/water CONF19_orca
O	1.899095	0.004076	-1.208654
H	1.889856	-0.041533	-0.233315
H	1.381275	-0.775290	-1.469649
H	-0.749031	-1.468395	-1.207549
H	0.111853	2.251013	-2.537958
O	1.483148	-0.366748	1.531645
H	2.163160	-0.355484	2.214258
O	0.325109	-2.824107	1.242048
H	0.180463	-2.707235	0.277392
H	1.162285	-1.296645	1.491471
H	-0.524849	-2.597383	1.634586
O	-0.025791	-2.125090	-1.369356
H	-0.353870	-2.719712	-2.052266
O	-0.029675	1.835645	-1.681452
H	0.731722	1.222371	-1.540040
O	-1.190271	0.649908	1.743760
H	-1.092922	1.568440	1.423360
H	-0.278591	0.319024	1.779156
O	-1.839428	-0.219594	-0.828723
H	-1.675254	-0.023376	0.119173
H	-1.381239	0.507969	-1.281422
O	-0.746691	3.163188	0.601011
H	-0.458496	2.769016	-0.248886
H	0.069131	3.446362	1.027038

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	0.976449
O1	H3	0.971425
H4	O12	0.990205
H5	O14	0.962374
O6	H7	0.963589
O6	H10	0.984518
O8	H9	0.982417
O8	H11	0.963285
O12	H13	0.963108
O14	H15	0.987840
O16	H17	0.977668
O16	H18	0.970514
O19	H21	0.971711
O19	H20	0.981815
O22	H23	0.980180
O22	H24	0.962939

Solvation input


CPCM Dielectric	-0.06391048Eh
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	-610.30162757	Eh
Nuclear Repulsion	498.07038366	Eh
Electronic Energy	-1108.37201123	Eh
One Electron Energy	-1833.54442172	Eh
Two Electron Energy	725.17241049	Eh
Potential Energy	-1216.74757836	Eh
Kinetic Energy	606.44595079	Eh
Virial Ratio	2.00635782

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18570	0.20728	1.39298
y	-0.11271	-0.10710	-0.21981
z	-0.55369	-0.12664	-0.68033
μ [Debye]			3.97980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30162757	Eh
Dispersion correction	-0.0092276	Eh
Final Single Point Energy	-610.24012271	Eh
CPCM Dielectric	-0.06391048	Eh
Nuclear Repulsion	498.07038366	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF19_orca
O	1.900979	0.003886	-1.208185
H	1.889016	-0.042401	-0.232756
H	1.377919	-0.772362	-1.468366
H	-0.753959	-1.468962	-1.206580
H	0.114167	2.249399	-2.536639
O	1.478514	-0.365466	1.530904
H	2.153743	-0.353161	2.216829
O	0.336590	-2.824269	1.239447
H	0.182870	-2.704267	0.277429
H	1.159984	-1.295756	1.487611
H	-0.515152	-2.618461	1.639266
O	-0.030737	-2.125287	-1.368192
H	-0.358699	-2.720148	-2.049857
O	-0.028537	1.834573	-1.680502
H	0.732426	1.220817	-1.538761
O	-1.189824	0.650672	1.740706
H	-1.090690	1.570075	1.421928
H	-0.276073	0.322832	1.784033
O	-1.838867	-0.217773	-0.830153
H	-1.678365	-0.011849	0.115382
H	-1.379915	0.506238	-1.288185
O	-0.746579	3.164478	0.600773
H	-0.456938	2.769603	-0.247566
H	0.069121	3.444007	1.027079

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	0.976600
O1	H3	0.971518
H4	O12	0.989915
H5	O14	0.961985
O6	H7	0.962590
O6	H10	0.984264
O8	H9	0.981585
O8	H11	0.963160
O12	H13	0.962334
O14	H15	0.987852
O16	H18	0.971750
O16	H17	0.978135
O19	H20	0.980919
O19	H21	0.971917
O22	H23	0.979539
O22	H24	0.961894

Solvation input


CPCM Dielectric	-0.06381176Eh
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	-610.30173799	Eh
Nuclear Repulsion	498.20581811	Eh
Electronic Energy	-1108.50755610	Eh
One Electron Energy	-1833.82190674	Eh
Two Electron Energy	725.31435064	Eh
Potential Energy	-1216.75740978	Eh
Kinetic Energy	606.45567179	Eh
Virial Ratio	2.00634188

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.17061	0.20802	1.37864
y	-0.12154	-0.10907	-0.23061
z	-0.53999	-0.12435	-0.66434
μ [Debye]			3.93378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30173799	Eh
Dispersion correction	-0.00922771	Eh
Final Single Point Energy	-610.24017763	Eh
CPCM Dielectric	-0.06381176	Eh
Nuclear Repulsion	498.20581811	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF19_orca
O	1.902330	0.001072	-1.205804
H	1.885260	-0.046649	-0.230016
H	1.374407	-0.772658	-1.464017
H	-0.772016	-1.465675	-1.202273
H	0.123100	2.245238	-2.534933
O	1.459805	-0.359882	1.529669
H	2.123842	-0.341093	2.224578
O	0.378258	-2.829332	1.230387
H	0.199596	-2.702159	0.274196
H	1.145751	-1.292121	1.484833
H	-0.478597	-2.683502	1.650804
O	-0.049997	-2.123285	-1.363352
H	-0.379082	-2.719884	-2.041480
O	-0.024249	1.832497	-1.679171
H	0.736093	1.218850	-1.534022
O	-1.192036	0.657554	1.734145
H	-1.086262	1.577810	1.417250
H	-0.275986	0.329368	1.782856
O	-1.843534	-0.205545	-0.834977
H	-1.672934	0.005657	0.106567
H	-1.377474	0.508857	-1.301882
O	-0.744130	3.169096	0.601605
H	-0.455453	2.773628	-0.245614
H	0.074315	3.438558	1.026367

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	0.977103
O1	H3	0.971615
H4	O12	0.989802
H5	O14	0.961455
O6	H7	0.961351
O6	H10	0.984738
O8	H9	0.981017
O8	H11	0.965514
O12	H13	0.961293
O14	H15	0.987801
O16	H18	0.974283
O16	H17	0.979021
O19	H20	0.979906
O19	H21	0.972411
O22	H23	0.978524
O22	H24	0.960669

Solvation input


CPCM Dielectric	-0.06398671Eh
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	-610.30201835	Eh
Nuclear Repulsion	498.45196448	Eh
Electronic Energy	-1108.75398283	Eh
One Electron Energy	-1834.33527677	Eh
Two Electron Energy	725.58129394	Eh
Potential Energy	-1216.76644145	Eh
Kinetic Energy	606.46442310	Eh
Virial Ratio	2.00632782

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.15837	0.21228	1.37064
y	-0.17490	-0.11492	-0.28982
z	-0.50923	-0.12071	-0.62994
μ [Debye]			3.90435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30201835	Eh
Dispersion correction	-0.00922977	Eh
Final Single Point Energy	-610.24026185	Eh
CPCM Dielectric	-0.06398671	Eh
Nuclear Repulsion	498.45196448	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF19_orca
O	1.902082	-0.001188	-1.203444
H	1.882012	-0.047116	-0.227531
H	1.373045	-0.773949	-1.461904
H	-0.776515	-1.462485	-1.199567
H	0.127151	2.244538	-2.535900
O	1.449150	-0.358520	1.530687
H	2.109144	-0.333641	2.229863
O	0.396689	-2.834857	1.226964
H	0.209277	-2.705766	0.272250
H	1.145248	-1.295074	1.481477
H	-0.458457	-2.705820	1.653775
O	-0.057444	-2.123898	-1.359789
H	-0.389483	-2.720942	-2.036522
O	-0.021233	1.832885	-1.679606
H	0.737649	1.217312	-1.534441
O	-1.193273	0.660084	1.731096
H	-1.087544	1.580740	1.415253
H	-0.277536	0.330643	1.775446
O	-1.844682	-0.199528	-0.837901
H	-1.679853	0.012732	0.104984
H	-1.377598	0.515416	-1.302719
O	-0.741349	3.171492	0.602089
H	-0.454282	2.776080	-0.245889
H	0.078814	3.437254	1.027070

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	0.977199
O1	H3	0.971515
H4	O12	0.990051
H5	O14	0.961621
O6	H7	0.961799
O6	H10	0.985856
O8	H9	0.981461
O8	H11	0.964413
O12	H13	0.961602
O14	H15	0.987879
O16	H18	0.974204
O16	H17	0.979052
O19	H20	0.980436
O19	H21	0.972300
O22	H23	0.978685
O22	H24	0.961200

Solvation input


CPCM Dielectric	-0.06391560Eh
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	-610.30214525	Eh
Nuclear Repulsion	498.49046129	Eh
Electronic Energy	-1108.79260654	Eh
One Electron Energy	-1834.42425389	Eh
Two Electron Energy	725.63164735	Eh
Potential Energy	-1216.76480363	Eh
Kinetic Energy	606.46265838	Eh
Virial Ratio	2.00633095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.14965	0.21441	1.36406
y	-0.18563	-0.11698	-0.30261
z	-0.50320	-0.12043	-0.62364
μ [Debye]			3.88915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30214525	Eh
Dispersion correction	-0.00922868	Eh
Final Single Point Energy	-610.24030868	Eh
CPCM Dielectric	-0.0639156	Eh
Nuclear Repulsion	498.49046129	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF19_orca
O	1.899508	-0.003324	-1.201051
H	1.879395	-0.047893	-0.225234
H	1.372299	-0.776511	-1.460951
H	-0.780195	-1.460611	-1.194510
H	0.129332	2.245449	-2.538087
O	1.440839	-0.359119	1.531785
H	2.100871	-0.328286	2.231493
O	0.409069	-2.843664	1.223725
H	0.222731	-2.713687	0.268597
H	1.140741	-1.298046	1.487197
H	-0.442155	-2.711554	1.649207
O	-0.062519	-2.123935	-1.355489
H	-0.396842	-2.720989	-2.031934
O	-0.019553	1.834165	-1.681343
H	0.738812	1.218015	-1.535479
O	-1.194883	0.661821	1.728367
H	-1.089534	1.582632	1.413911
H	-0.280523	0.329274	1.767918
O	-1.847904	-0.194166	-0.839515
H	-1.683457	0.014087	0.105153
H	-1.378279	0.521040	-1.301311
O	-0.738131	3.173290	0.601408
H	-0.449887	2.777726	-0.246555
H	0.081283	3.440673	1.028475

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	0.977041
O1	H3	0.971244
H4	O12	0.990440
H5	O14	0.961942
O6	H7	0.962385
O6	H10	0.986727
O8	H9	0.981777
O8	H11	0.960765
O12	H13	0.962197
O14	H15	0.987945
O16	H18	0.973759
O16	H17	0.978710
O19	H20	0.981229
O19	H21	0.972277
O22	H23	0.979080
O22	H24	0.961935

Solvation input


CPCM Dielectric	-0.06390850Eh
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	-610.30220871	Eh
Nuclear Repulsion	498.47295503	Eh
Electronic Energy	-1108.77516374	Eh
One Electron Energy	-1834.39079794	Eh
Two Electron Energy	725.61563419	Eh
Potential Energy	-1216.76662687	Eh
Kinetic Energy	606.46441815	Eh
Virial Ratio	2.00632814

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.15843	0.21681	1.37524
y	-0.18213	-0.11722	-0.29935
z	-0.49766	-0.12061	-0.61826
μ [Debye]			3.90738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30220871	Eh
Dispersion correction	-0.00922753	Eh
Final Single Point Energy	-610.24033212	Eh
CPCM Dielectric	-0.0639085	Eh
Nuclear Repulsion	498.47295503	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF19_orca
O	1.897937	-0.005054	-1.198505
H	1.876901	-0.048327	-0.222727
H	1.370559	-0.777587	-1.459527
H	-0.783341	-1.459156	-1.192661
H	0.131288	2.246039	-2.539463
O	1.434502	-0.356252	1.535206
H	2.095144	-0.326392	2.234449
O	0.422059	-2.846152	1.218935
H	0.224734	-2.716069	0.265288
H	1.139223	-1.296841	1.485671
H	-0.429330	-2.731145	1.652775
O	-0.066279	-2.123560	-1.352935
H	-0.401321	-2.721079	-2.028911
O	-0.018147	1.835020	-1.682538
H	0.739860	1.218617	-1.535826
O	-1.197207	0.663716	1.725602
H	-1.090817	1.584350	1.411645
H	-0.283665	0.329254	1.766690
O	-1.850252	-0.190921	-0.840218
H	-1.684279	0.016726	0.104697
H	-1.379637	0.523477	-1.302470
O	-0.734525	3.175678	0.600633
H	-0.447778	2.779763	-0.247879
H	0.085392	3.442277	1.027870

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	0.976964
O1	H3	0.971117
H4	O12	0.990605
H5	O14	0.962075
O6	H7	0.962435
O6	H10	0.987092
O8	H9	0.982498
O8	H11	0.962448
O12	H13	0.962406
O14	H15	0.987953
O16	H18	0.973710
O16	H17	0.978496
O19	H20	0.981595
O19	H21	0.972378
O22	H23	0.979257
O22	H24	0.962222

Solvation input


CPCM Dielectric	-0.06394077Eh
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	-610.30226669	Eh
Nuclear Repulsion	498.45650357	Eh
Electronic Energy	-1108.75877026	Eh
One Electron Energy	-1834.37456515	Eh
Two Electron Energy	725.61579489	Eh
Potential Energy	-1216.75807921	Eh
Kinetic Energy	606.45581252	Eh
Virial Ratio	2.00634251

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.15428	0.21805	1.37233
y	-0.20063	-0.12003	-0.32066
z	-0.49337	-0.12037	-0.61374
μ [Debye]			3.90709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30226669	Eh
Dispersion correction	-0.00922438	Eh
Final Single Point Energy	-610.24035376	Eh
CPCM Dielectric	-0.06394077	Eh
Nuclear Repulsion	498.45650357	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF19_orca
O	1.896364	-0.006337	-1.196947
H	1.872487	-0.046694	-0.221219
H	1.368501	-0.778510	-1.457961
H	-0.784060	-1.457616	-1.190318
H	0.132705	2.247222	-2.541011
O	1.428977	-0.357572	1.536737
H	2.086813	-0.321584	2.238666
O	0.430942	-2.850687	1.216577
H	0.233497	-2.716029	0.263550
H	1.144407	-1.301391	1.484199
H	-0.421798	-2.743330	1.651597
O	-0.069070	-2.124133	-1.350541
H	-0.407010	-2.721465	-2.024982
O	-0.016592	1.837152	-1.683730
H	0.739429	1.218334	-1.537596
O	-1.199849	0.665080	1.723396
H	-1.090695	1.586150	1.411966
H	-0.287406	0.326707	1.762913
O	-1.851251	-0.189126	-0.840147
H	-1.689372	0.020301	0.105208
H	-1.379508	0.524934	-1.301627
O	-0.731016	3.178503	0.598574
H	-0.443267	2.781880	-0.249098
H	0.087802	3.444589	1.027613

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	0.976854
O1	H3	0.971092
H4	O12	0.990519
H5	O14	0.961966
O6	H7	0.962677
O6	H10	0.987185
O8	H9	0.982536
O8	H11	0.963293
O12	H13	0.962226
O14	H15	0.987856
O16	H18	0.973966
O16	H17	0.978403
O19	H20	0.981713
O19	H21	0.972310
O22	H23	0.979110
O22	H24	0.961945

Solvation input


CPCM Dielectric	-0.06392514Eh
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	-610.30228702	Eh
Nuclear Repulsion	498.41019807	Eh
Electronic Energy	-1108.71248510	Eh
One Electron Energy	-1834.28580933	Eh
Two Electron Energy	725.57332424	Eh
Potential Energy	-1216.75944835	Eh
Kinetic Energy	606.45716132	Eh
Virial Ratio	2.00634031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.15325	0.21858	1.37183
y	-0.20165	-0.12211	-0.32376
z	-0.48771	-0.11985	-0.60756
μ [Debye]			3.90136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30228702	Eh
Dispersion correction	-0.00922196	Eh
Final Single Point Energy	-610.24036765	Eh
CPCM Dielectric	-0.06392514	Eh
Nuclear Repulsion	498.41019807	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF19_orca
O	1.896364	-0.006337	-1.196947
H	1.872487	-0.046694	-0.221219
H	1.368501	-0.778510	-1.457961
H	-0.784060	-1.457616	-1.190318
H	0.132705	2.247222	-2.541011
O	1.428977	-0.357572	1.536737
H	2.086813	-0.321584	2.238666
O	0.430942	-2.850687	1.216577
H	0.233497	-2.716029	0.263550
H	1.144407	-1.301391	1.484199
H	-0.421798	-2.743330	1.651597
O	-0.069070	-2.124133	-1.350541
H	-0.407010	-2.721465	-2.024982
O	-0.016592	1.837152	-1.683730
H	0.739429	1.218334	-1.537596
O	-1.199849	0.665080	1.723396
H	-1.090695	1.586150	1.411966
H	-0.287406	0.326707	1.762913
O	-1.851251	-0.189126	-0.840147
H	-1.689372	0.020301	0.105208
H	-1.379508	0.524934	-1.301627
O	-0.731016	3.178503	0.598574
H	-0.443267	2.781880	-0.249098
H	0.087802	3.444589	1.027613

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	0.976854
O1	H3	0.971092
H4	O12	0.990519
H5	O14	0.961966
O6	H7	0.962677
O6	H10	0.987185
O8	H9	0.982536
O8	H11	0.963293
O12	H13	0.962226
O14	H15	0.987856
O16	H18	0.973966
O16	H17	0.978403
O19	H20	0.981713
O19	H21	0.972310
O22	H23	0.979110
O22	H24	0.961945

Solvation input


CPCM Dielectric	-0.06392563Eh
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	-610.30228092	Eh
Nuclear Repulsion	498.41019807	Eh
Electronic Energy	-1108.71247900	Eh
One Electron Energy	-1834.28538874	Eh
Two Electron Energy	725.57290975	Eh
Potential Energy	-1216.75900873	Eh
Kinetic Energy	606.45672781	Eh
Virial Ratio	2.00634102

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.15325	0.21877	1.37201
y	-0.20165	-0.12206	-0.32371
z	-0.48771	-0.11980	-0.60752
μ [Debye]			3.90172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30228092	Eh
Dispersion correction	-0.00922196	Eh
Final Single Point Energy	-610.24036155	Eh
CPCM Dielectric	-0.06392563	Eh
Nuclear Repulsion	498.41019807	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