/7H2O/7H2O-solo/water CONF118

Title:	/7H2O/7H2O-solo/water CONF118_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496013
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/water CONF118_orca
O	-0.893213	1.490187	0.419338
H	-0.189832	1.369379	-0.228511
H	-0.437031	1.410292	1.290958
H	-0.206157	-1.625231	-0.052599
O	0.388675	1.145135	2.772288
H	1.027190	0.462086	2.452275
O	-1.500037	0.430221	-2.892701
H	-1.670617	1.259682	-2.432090
H	0.923243	1.933742	2.908810
H	-1.927354	-0.232106	-2.340369
O	0.732838	-1.807877	-0.259590
H	0.930162	-1.198062	-1.001861
O	1.169982	0.008477	-2.306195
H	0.234595	0.180374	-2.541708
H	1.442345	0.791626	-1.818209
O	2.072802	-0.704527	1.794613
H	1.586234	-1.123861	1.042242
H	2.145788	-1.400078	2.455494
O	-1.895664	-1.054085	0.263284
H	-1.616362	-0.114282	0.331790
H	-2.105975	-1.312964	1.165726

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	0.987019
O1	H2	0.963871
H4	O11	0.978732
O5	H9	0.962446
O5	H6	0.988264
O7	H8	0.963984
O7	H10	0.962469
O11	H12	0.980702
O13	H14	0.979777
O13	H15	0.962099
O16	H17	0.989268
O16	H18	0.962228
O19	H20	0.982819
O19	H21	0.962107

Solvation input


CPCM Dielectric	-0.07601381Eh
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	-534.00002473	Eh
Nuclear Repulsion	379.67661149	Eh
Electronic Energy	-913.67663623	Eh
One Electron Energy	-1491.64404270	Eh
Two Electron Energy	577.96740647	Eh
Potential Energy	-1064.68259733	Eh
Kinetic Energy	530.68257260	Eh
Virial Ratio	2.00625129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01210	-0.17768	-0.18978
y	1.15326	0.16792	1.32118
z	1.37329	-0.27502	1.09827
μ [Debye]			4.39352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00002473	Eh
Dispersion correction	-0.00720176	Eh
Final Single Point Energy	-533.95589785	Eh
CPCM Dielectric	-0.07601381	Eh
Nuclear Repulsion	379.67661149	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF118_orca
O	-0.902588	1.492369	0.424709
H	-0.205333	1.382565	-0.230020
H	-0.436930	1.412884	1.290753
H	-0.204233	-1.622371	-0.051617
O	0.390327	1.142259	2.768937
H	1.029077	0.460223	2.448584
O	-1.496253	0.430226	-2.888570
H	-1.678168	1.260528	-2.435632
H	0.924023	1.930962	2.905862
H	-1.924003	-0.231930	-2.335670
O	0.734404	-1.806007	-0.258212
H	0.933790	-1.197839	-1.000220
O	1.173710	0.004535	-2.307124
H	0.238413	0.178172	-2.541874
H	1.449798	0.789538	-1.824119
O	2.075506	-0.708893	1.796053
H	1.586175	-1.124547	1.043387
H	2.144781	-1.405024	2.456351
O	-1.895595	-1.053824	0.263515
H	-1.619882	-0.112991	0.331984
H	-2.105422	-1.312699	1.165943

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	0.986503
O1	H2	0.962752
H4	O11	0.978490
O5	H9	0.962098
O5	H6	0.987826
O7	H8	0.963144
O7	H10	0.962870
O11	H12	0.979897
O13	H14	0.979815
O13	H15	0.962158
O16	H17	0.989302
O16	H18	0.961972
O19	H20	0.982788
O19	H21	0.961987

Solvation input


CPCM Dielectric	-0.07589369Eh
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	-533.99998925	Eh
Nuclear Repulsion	379.64329690	Eh
Electronic Energy	-913.64328615	Eh
One Electron Energy	-1491.59095451	Eh
Two Electron Energy	577.94766836	Eh
Potential Energy	-1064.69173922	Eh
Kinetic Energy	530.69174996	Eh
Virial Ratio	2.00623382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02242	-0.17831	-0.20073
y	1.17042	0.16904	1.33946
z	1.35267	-0.27614	1.07653
μ [Debye]			4.39764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99998925	Eh
Dispersion correction	-0.00719396	Eh
Final Single Point Energy	-533.95589249	Eh
CPCM Dielectric	-0.07589369	Eh
Nuclear Repulsion	379.6432969	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF118_orca
O	-0.919973	1.502921	0.426705
H	-0.223858	1.396979	-0.228279
H	-0.456016	1.415030	1.292541
H	-0.200787	-1.616554	-0.048713
O	0.393549	1.139823	2.757752
H	1.029571	0.453735	2.441963
O	-1.493083	0.428991	-2.883046
H	-1.681324	1.260303	-2.436157
H	0.930300	1.926070	2.894462
H	-1.916847	-0.232449	-2.325649
O	0.737225	-1.801297	-0.255744
H	0.938535	-1.196722	-0.999292
O	1.180457	0.001556	-2.309464
H	0.244672	0.174022	-2.543554
H	1.455453	0.786217	-1.825261
O	2.080393	-0.716957	1.799031
H	1.592423	-1.128832	1.043120
H	2.145356	-1.414477	2.458012
O	-1.895593	-1.049979	0.263594
H	-1.623573	-0.108196	0.335955
H	-2.105299	-1.312038	1.165075

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	0.986232
O1	H2	0.961667
H4	O11	0.978191
O5	H9	0.961757
O5	H6	0.987402
O7	H8	0.962405
O7	H10	0.963208
O11	H12	0.979235
O13	H14	0.979916
O13	H15	0.962169
O16	H17	0.989524
O16	H18	0.961775
O19	H20	0.982948
O19	H21	0.961935

Solvation input


CPCM Dielectric	-0.07566790Eh
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	-533.99998506	Eh
Nuclear Repulsion	379.55268014	Eh
Electronic Energy	-913.55266520	Eh
One Electron Energy	-1491.40690157	Eh
Two Electron Energy	577.85423637	Eh
Potential Energy	-1064.69717128	Eh
Kinetic Energy	530.69718623	Eh
Virial Ratio	2.00622351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03108	-0.17759	-0.20867
y	1.15946	0.16835	1.32780
z	1.35389	-0.27741	1.07648
μ [Debye]			4.37708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.99998506	Eh
Dispersion correction	-0.0071859	Eh
Final Single Point Energy	-533.95592488	Eh
CPCM Dielectric	-0.0756679	Eh
Nuclear Repulsion	379.55268014	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF118_orca
O	-0.930218	1.506383	0.428942
H	-0.239450	1.406840	-0.233534
H	-0.456997	1.419300	1.289998
H	-0.199546	-1.613923	-0.047990
O	0.395087	1.136242	2.752313
H	1.032440	0.451469	2.436289
O	-1.491319	0.426733	-2.880184
H	-1.679971	1.259331	-2.435527
H	0.930526	1.923423	2.889328
H	-1.913422	-0.233416	-2.320172
O	0.738320	-1.799332	-0.254769
H	0.941059	-1.195066	-0.998343
O	1.183649	0.002108	-2.308972
H	0.247835	0.174216	-2.542658
H	1.457208	0.785850	-1.822467
O	2.083677	-0.722774	1.799749
H	1.593663	-1.134296	1.044771
H	2.146941	-1.419375	2.459945
O	-1.895672	-1.049398	0.264734
H	-1.627121	-0.106392	0.334859
H	-2.105126	-1.309767	1.166785

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	0.986377
O1	H2	0.962260
H4	O11	0.978124
O5	H9	0.961833
O5	H6	0.987423
O7	H8	0.962564
O7	H10	0.963110
O11	H12	0.979358
O13	H14	0.979785
O13	H15	0.962171
O16	H17	0.989675
O16	H18	0.961828
O19	H20	0.983004
O19	H21	0.961956

Solvation input


CPCM Dielectric	-0.07582440Eh
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	-534.00000379	Eh
Nuclear Repulsion	379.52093142	Eh
Electronic Energy	-913.52093521	Eh
One Electron Energy	-1491.34218672	Eh
Two Electron Energy	577.82125151	Eh
Potential Energy	-1064.69359773	Eh
Kinetic Energy	530.69359394	Eh
Virial Ratio	2.00623036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03247	-0.17754	-0.21001
y	1.17219	0.16872	1.34091
z	1.34647	-0.27820	1.06827
μ [Debye]			4.39029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00000379	Eh
Dispersion correction	-0.00718276	Eh
Final Single Point Energy	-533.95594572	Eh
CPCM Dielectric	-0.0758244	Eh
Nuclear Repulsion	379.52093142	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF118_orca
O	-0.943450	1.511723	0.428411
H	-0.259450	1.422358	-0.244238
H	-0.457873	1.421955	1.282802
H	-0.198645	-1.608149	-0.045276
O	0.397252	1.132946	2.741862
H	1.032863	0.444343	2.429398
O	-1.487049	0.419772	-2.874314
H	-1.681578	1.256684	-2.438418
H	0.935753	1.918668	2.877052
H	-1.906453	-0.236938	-2.308719
O	0.738635	-1.796670	-0.252157
H	0.942798	-1.193768	-0.997174
O	1.187813	0.006666	-2.302612
H	0.252306	0.177422	-2.537009
H	1.457995	0.790415	-1.814089
O	2.088979	-0.731639	1.802369
H	1.601050	-1.139814	1.043630
H	2.145635	-1.429741	2.461908
O	-1.896185	-1.046939	0.265846
H	-1.633118	-0.102403	0.336315
H	-2.105747	-1.308718	1.167587

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	0.986827
O1	H2	0.963483
H4	O11	0.978179
O5	H9	0.962091
O5	H6	0.987831
O7	H8	0.963467
O7	H10	0.962842
O11	H12	0.979910
O13	H14	0.979425
O13	H15	0.962245
O16	H17	0.990135
O16	H18	0.962054
O19	H20	0.983015
O19	H21	0.962071

Solvation input


CPCM Dielectric	-0.07591514Eh
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	-534.00007621	Eh
Nuclear Repulsion	379.60637832	Eh
Electronic Energy	-913.60645453	Eh
One Electron Energy	-1491.52152524	Eh
Two Electron Energy	577.91507071	Eh
Potential Energy	-1064.68935691	Eh
Kinetic Energy	530.68928070	Eh
Virial Ratio	2.00623867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03867	-0.17847	-0.21714
y	1.18245	0.16847	1.35092
z	1.32758	-0.27951	1.04807
μ [Debye]			4.38089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00007621	Eh
Dispersion correction	-0.00718405	Eh
Final Single Point Energy	-533.95597134	Eh
CPCM Dielectric	-0.07591514	Eh
Nuclear Repulsion	379.60637832	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF118_orca
O	-0.981776	1.527690	0.425731
H	-0.319196	1.467456	-0.275460
H	-0.462503	1.423945	1.260736
H	-0.198137	-1.590431	-0.043442
O	0.408765	1.121575	2.706087
H	1.044668	0.427639	2.403936
O	-1.476028	0.395385	-2.857273
H	-1.685125	1.246158	-2.451133
H	0.950608	1.905829	2.839354
H	-1.878728	-0.249248	-2.265462
O	0.737678	-1.789498	-0.248940
H	0.950657	-1.183439	-0.990407
O	1.201265	0.025975	-2.281136
H	0.265121	0.186668	-2.518723
H	1.455045	0.808503	-1.781075
O	2.105191	-0.761909	1.806054
H	1.608702	-1.161992	1.047221
H	2.139792	-1.458199	2.470047
O	-1.897850	-1.039915	0.269203
H	-1.650100	-0.090762	0.337212
H	-2.106627	-1.303200	1.170870

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	0.988757
O1	H2	0.966597
H4	O11	0.978574
O5	H9	0.962501
O5	H6	0.988542
O7	H8	0.965653
O7	H10	0.963306
O11	H12	0.981041
O13	H14	0.979099
O13	H15	0.962713
O16	H17	0.991159
O16	H18	0.962758
O19	H20	0.983309
O19	H21	0.962242

Solvation input


CPCM Dielectric	-0.07654293Eh
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	-534.00027260	Eh
Nuclear Repulsion	379.97277618	Eh
Electronic Energy	-913.97304878	Eh
One Electron Energy	-1492.24362313	Eh
Two Electron Energy	578.27057435	Eh
Potential Energy	-1064.66252885	Eh
Kinetic Energy	530.66225624	Eh
Virial Ratio	2.00629028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06685	-0.18148	-0.24833
y	1.22383	0.16859	1.39243
z	1.30200	-0.28006	1.02194
μ [Debye]			4.43533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0002726	Eh
Dispersion correction	-0.00719806	Eh
Final Single Point Energy	-533.95597984	Eh
CPCM Dielectric	-0.07654293	Eh
Nuclear Repulsion	379.97277618	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF118_orca
O	-0.967001	1.521823	0.424262
H	-0.297373	1.449120	-0.265737
H	-0.460387	1.422368	1.265907
H	-0.199968	-1.596105	-0.044969
O	0.406291	1.125443	2.715116
H	1.042566	0.433356	2.410394
O	-1.479821	0.400060	-2.862186
H	-1.683006	1.246728	-2.447714
H	0.946764	1.910414	2.848652
H	-1.885393	-0.247294	-2.275914
O	0.736282	-1.792354	-0.251014
H	0.946927	-1.184659	-0.991374
O	1.196631	0.024586	-2.283741
H	0.260504	0.185786	-2.522089
H	1.452567	0.808079	-1.786732
O	2.099669	-0.753476	1.804335
H	1.605701	-1.156078	1.045738
H	2.139227	-1.449659	2.467631
O	-1.897715	-1.041657	0.267660
H	-1.644396	-0.094174	0.335626
H	-2.106613	-1.304099	1.169469

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	0.987378
O1	H2	0.964254
H4	O11	0.978536
O5	H9	0.962353
O5	H6	0.988274
O7	H8	0.964323
O7	H10	0.962949
O11	H12	0.980713
O13	H14	0.979351
O13	H15	0.962488
O16	H17	0.990738
O16	H18	0.962391
O19	H20	0.983114
O19	H21	0.962171

Solvation input


CPCM Dielectric	-0.07639835Eh
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	-534.00027527	Eh
Nuclear Repulsion	380.01862873	Eh
Electronic Energy	-914.01890400	Eh
One Electron Energy	-1492.32581936	Eh
Two Electron Energy	578.30691536	Eh
Potential Energy	-1064.67726314	Eh
Kinetic Energy	530.67698787	Eh
Virial Ratio	2.00626235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05956	-0.18009	-0.23965
y	1.21103	0.16792	1.37895
z	1.31515	-0.27952	1.03563
μ [Debye]			4.42556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00027527	Eh
Dispersion correction	-0.00720175	Eh
Final Single Point Energy	-533.95600999	Eh
CPCM Dielectric	-0.07639835	Eh
Nuclear Repulsion	380.01862873	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF118_orca
O	-0.965355	1.520934	0.422449
H	-0.297035	1.446606	-0.266835
H	-0.459336	1.421594	1.263567
H	-0.202955	-1.596194	-0.046406
O	0.409923	1.126219	2.710752
H	1.045143	0.432816	2.407524
O	-1.479846	0.392614	-2.860144
H	-1.683400	1.241488	-2.452052
H	0.951055	1.910878	2.842233
H	-1.879217	-0.251062	-2.265308
O	0.733221	-1.792373	-0.253046
H	0.944543	-1.180852	-0.989745
O	1.198073	0.033421	-2.277117
H	0.261372	0.188795	-2.518772
H	1.447520	0.817256	-1.777456
O	2.098871	-0.756651	1.804051
H	1.606547	-1.158067	1.044016
H	2.132696	-1.451991	2.468313
O	-1.899010	-1.040615	0.265894
H	-1.643790	-0.093692	0.333645
H	-2.107568	-1.302919	1.167748

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	0.986612
O1	H2	0.962958
H4	O11	0.978576
O5	H9	0.962185
O5	H6	0.988058
O7	H8	0.963618
O7	H10	0.963144
O11	H12	0.980480
O13	H14	0.979769
O13	H15	0.962436
O16	H17	0.990541
O16	H18	0.962230
O19	H20	0.983052
O19	H21	0.962102

Solvation input


CPCM Dielectric	-0.07649915Eh
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	-534.00035469	Eh
Nuclear Repulsion	380.24862678	Eh
Electronic Energy	-914.24898147	Eh
One Electron Energy	-1492.77395084	Eh
Two Electron Energy	578.52496937	Eh
Potential Energy	-1064.69045108	Eh
Kinetic Energy	530.69009639	Eh
Virial Ratio	2.00623765

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06341	-0.17917	-0.24258
y	1.21321	0.16666	1.37988
z	1.31912	-0.27712	1.04200
μ [Debye]			4.43809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00035469	Eh
Dispersion correction	-0.00721366	Eh
Final Single Point Energy	-533.95602953	Eh
CPCM Dielectric	-0.07649915	Eh
Nuclear Repulsion	380.24862678	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF118_orca
O	-0.965355	1.520934	0.422449
H	-0.297035	1.446606	-0.266835
H	-0.459336	1.421594	1.263567
H	-0.202955	-1.596194	-0.046406
O	0.409923	1.126219	2.710752
H	1.045143	0.432816	2.407524
O	-1.479846	0.392614	-2.860144
H	-1.683400	1.241488	-2.452052
H	0.951055	1.910878	2.842233
H	-1.879217	-0.251062	-2.265308
O	0.733221	-1.792373	-0.253046
H	0.944543	-1.180852	-0.989745
O	1.198073	0.033421	-2.277117
H	0.261372	0.188795	-2.518772
H	1.447520	0.817256	-1.777456
O	2.098871	-0.756651	1.804051
H	1.606547	-1.158067	1.044016
H	2.132696	-1.451991	2.468313
O	-1.899010	-1.040615	0.265894
H	-1.643790	-0.093692	0.333645
H	-2.107568	-1.302919	1.167748

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	0.986612
O1	H2	0.962958
H4	O11	0.978576
O5	H9	0.962185
O5	H6	0.988058
O7	H8	0.963618
O7	H10	0.963144
O11	H12	0.980480
O13	H14	0.979769
O13	H15	0.962436
O16	H17	0.990541
O16	H18	0.962230
O19	H20	0.983052
O19	H21	0.962102

Solvation input


CPCM Dielectric	-0.07649862Eh
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	-534.00030308	Eh
Nuclear Repulsion	380.24862678	Eh
Electronic Energy	-914.24892986	Eh
One Electron Energy	-1492.77096909	Eh
Two Electron Energy	578.52203922	Eh
Potential Energy	-1064.68709108	Eh
Kinetic Energy	530.68678800	Eh
Virial Ratio	2.00624382

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06341	-0.17921	-0.24262
y	1.21321	0.16692	1.38013
z	1.31912	-0.27724	1.04188
μ [Debye]			4.43843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00030308	Eh
Dispersion correction	-0.00721366	Eh
Final Single Point Energy	-533.95597792	Eh
CPCM Dielectric	-0.07649862	Eh
Nuclear Repulsion	380.24862678	Eh

Report data

This HTML file

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