/7H2O/7H2O-solo/water CONF4

Title:	/7H2O/7H2O-solo/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496095
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 CONF4_orca
O	-0.821809	1.693965	-0.730594
H	-0.080593	1.702218	-0.076461
H	-0.908091	2.600157	-1.042820
H	3.135917	0.822938	-1.325701
O	-2.649496	0.469874	0.895152
H	-3.034928	-0.222798	0.349087
O	-0.192924	-2.485921	-0.243714
H	-0.282470	-1.936414	0.562250
H	-2.103026	0.994111	0.272158
H	0.677709	-2.887544	-0.162267
O	2.731432	0.112042	-0.819417
H	1.937264	-0.140385	-1.342719
O	0.390306	-0.510457	-2.095674
H	0.127935	-1.230863	-1.484595
H	-0.086090	0.269786	-1.763962
O	-0.462772	-0.782619	1.902521
H	-1.309442	-0.351650	1.638354
H	-0.615654	-1.147360	2.779938
O	1.169260	1.404085	1.072940
H	1.798600	0.964636	0.462900
H	0.714454	0.667952	1.517827

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	0.962348
O1	H2	0.988615
H4	O11	0.961928
O5	H6	0.962569
O5	H9	0.980600
O7	H8	0.979568
O7	H10	0.962256
O11	H12	0.984006
O13	H15	0.972505
O13	H14	0.980429
O16	H17	0.986088
O16	H18	0.962429
O19	H21	0.972967
O19	H20	0.980476

Solvation input


CPCM Dielectric	-0.05993295Eh
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	-534.01029026	Eh
Nuclear Repulsion	393.02261605	Eh
Electronic Energy	-927.03290631	Eh
One Electron Energy	-1518.87538917	Eh
Two Electron Energy	591.84248285	Eh
Potential Energy	-1064.67437334	Eh
Kinetic Energy	530.66408307	Eh
Virial Ratio	2.00630570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29666	-0.24273	-0.53939
y	0.25208	0.01520	0.26728
z	0.35089	0.18475	0.53564
μ [Debye]			2.04814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01029026	Eh
Dispersion correction	-0.00754172	Eh
Final Single Point Energy	-533.95834624	Eh
CPCM Dielectric	-0.05993295	Eh
Nuclear Repulsion	393.02261605	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF4_orca
O	-0.821706	1.693485	-0.731580
H	-0.080162	1.701105	-0.077765
H	-0.907449	2.599682	-1.043839
H	3.134767	0.825849	-1.326535
O	-2.647303	0.470929	0.897169
H	-3.043466	-0.217197	0.352965
O	-0.192737	-2.484927	-0.245147
H	-0.283531	-1.934812	0.560335
H	-2.099865	0.990337	0.270983
H	0.675535	-2.890443	-0.159645
O	2.732760	0.114482	-0.818914
H	1.937676	-0.139292	-1.340140
O	0.392708	-0.509908	-2.095923
H	0.131591	-1.233005	-1.487343
H	-0.087836	0.267491	-1.763565
O	-0.463030	-0.784326	1.901994
H	-1.309315	-0.351828	1.639073
H	-0.614701	-1.147868	2.780103
O	1.168172	1.403606	1.073505
H	1.799225	0.966771	0.463256
H	0.714230	0.665637	1.516170

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	0.962315
O1	H2	0.988645
H4	O11	0.961942
O5	H6	0.962611
O5	H9	0.980603
O7	H8	0.979628
O7	H10	0.962107
O11	H12	0.983990
O13	H15	0.972488
O13	H14	0.980521
O16	H17	0.986093
O16	H18	0.962415
O19	H21	0.972941
O19	H20	0.980539

Solvation input


CPCM Dielectric	-0.05988577Eh
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	-534.01030400	Eh
Nuclear Repulsion	393.04020366	Eh
Electronic Energy	-927.05050765	Eh
One Electron Energy	-1518.91607707	Eh
Two Electron Energy	591.86556942	Eh
Potential Energy	-1064.67546404	Eh
Kinetic Energy	530.66516005	Eh
Virial Ratio	2.00630368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30883	-0.24396	-0.55279
y	0.24617	0.01542	0.26158
z	0.35113	0.18476	0.53588
μ [Debye]			2.06679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.010304	Eh
Dispersion correction	-0.00754118	Eh
Final Single Point Energy	-533.95834431	Eh
CPCM Dielectric	-0.05988577	Eh
Nuclear Repulsion	393.04020366	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF4_orca
O	-0.822098	1.692258	-0.731687
H	-0.080708	1.700463	-0.077700
H	-0.907785	2.598229	-1.044669
H	3.135545	0.826304	-1.325578
O	-2.648334	0.470935	0.897668
H	-3.039707	-0.217922	0.351138
O	-0.193701	-2.485679	-0.244204
H	-0.282845	-1.934987	0.561105
H	-2.100596	0.993606	0.274356
H	0.675573	-2.889509	-0.161241
O	2.732351	0.114470	-0.819525
H	1.937660	-0.137740	-1.342109
O	0.392460	-0.511786	-2.096146
H	0.129669	-1.231902	-1.484807
H	-0.084469	0.268508	-1.765316
O	-0.463107	-0.783738	1.901963
H	-1.309999	-0.352518	1.638661
H	-0.614731	-1.148203	2.779698
O	1.168306	1.403450	1.072921
H	1.798626	0.964562	0.463460
H	0.713457	0.666965	1.517178

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	0.962332
O1	H2	0.988648
H4	O11	0.961958
O5	H6	0.962493
O5	H9	0.980673
O7	H8	0.979659
O7	H10	0.962080
O11	H12	0.983991
O13	H15	0.972506
O13	H14	0.980490
O16	H17	0.986157
O16	H18	0.962415
O19	H21	0.972966
O19	H20	0.980494

Solvation input


CPCM Dielectric	-0.05996060Eh
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	-534.01029284	Eh
Nuclear Repulsion	393.03522801	Eh
Electronic Energy	-927.04552085	Eh
One Electron Energy	-1518.90054843	Eh
Two Electron Energy	591.85502758	Eh
Potential Energy	-1064.67463319	Eh
Kinetic Energy	530.66434035	Eh
Virial Ratio	2.00630521

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30137	-0.24344	-0.54480
y	0.25473	0.01537	0.27010
z	0.35142	0.18484	0.53626
μ [Debye]			2.06079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01029284	Eh
Dispersion correction	-0.00754176	Eh
Final Single Point Energy	-533.95833142	Eh
CPCM Dielectric	-0.0599606	Eh
Nuclear Repulsion	393.03522801	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF4_orca
O	-0.821809	1.691425	-0.732144
H	-0.081042	1.700044	-0.077469
H	-0.907903	2.597437	-1.044932
H	3.134960	0.827854	-1.326743
O	-2.647658	0.472947	0.898730
H	-3.040674	-0.216813	0.354514
O	-0.193894	-2.485224	-0.245097
H	-0.284401	-1.935742	0.560927
H	-2.101390	0.994364	0.273063
H	0.674668	-2.890387	-0.160558
O	2.732854	0.116568	-0.819077
H	1.939108	-0.138800	-1.341649
O	0.394103	-0.511602	-2.096224
H	0.131746	-1.232872	-1.486007
H	-0.084583	0.267434	-1.765062
O	-0.463330	-0.784431	1.901474
H	-1.309959	-0.352341	1.638491
H	-0.614853	-1.148678	2.779317
O	1.167657	1.403165	1.073509
H	1.798383	0.965860	0.463346
H	0.713570	0.665567	1.516727

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	0.962344
O1	H2	0.988640
H4	O11	0.961947
O5	H6	0.962498
O5	H9	0.980685
O7	H8	0.979692
O7	H10	0.962135
O11	H12	0.984036
O13	H15	0.972474
O13	H14	0.980524
O16	H17	0.986226
O16	H18	0.962415
O19	H21	0.972979
O19	H20	0.980484

Solvation input


CPCM Dielectric	-0.05991774Eh
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	-534.01034493	Eh
Nuclear Repulsion	393.04456582	Eh
Electronic Energy	-927.05491075	Eh
One Electron Energy	-1518.92486992	Eh
Two Electron Energy	591.86995917	Eh
Potential Energy	-1064.67533739	Eh
Kinetic Energy	530.66499246	Eh
Virial Ratio	2.00630408

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30649	-0.24386	-0.55035
y	0.24740	0.01493	0.26234
z	0.35094	0.18485	0.53579
μ [Debye]			2.06305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01034493	Eh
Dispersion correction	-0.00754112	Eh
Final Single Point Energy	-533.95837088	Eh
CPCM Dielectric	-0.05991774	Eh
Nuclear Repulsion	393.04456582	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF4_orca
O	-0.822284	1.689467	-0.732990
H	-0.080261	1.698114	-0.079728
H	-0.908207	2.595258	-1.046442
H	3.135301	0.832039	-1.325401
O	-2.646763	0.474705	0.901761
H	-3.046828	-0.210798	0.357155
O	-0.194664	-2.485484	-0.245425
H	-0.283819	-1.934739	0.559945
H	-2.099627	0.994387	0.275348
H	0.672492	-2.893484	-0.159842
O	2.734343	0.118576	-0.819848
H	1.939646	-0.134677	-1.342011
O	0.396511	-0.512945	-2.096427
H	0.134558	-1.234425	-1.486201
H	-0.083751	0.265411	-1.765958
O	-0.463760	-0.785498	1.900612
H	-1.310581	-0.353059	1.638590
H	-0.614182	-1.149605	2.778702
O	1.166777	1.402454	1.073190
H	1.798435	0.965143	0.463948
H	0.712201	0.664946	1.516118

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	0.962337
O1	H2	0.988648
H4	O11	0.961967
O5	H6	0.962581
O5	H9	0.980724
O7	H8	0.979740
O7	H10	0.962158
O11	H12	0.984040
O13	H15	0.972471
O13	H14	0.980576
O16	H17	0.986288
O16	H18	0.962415
O19	H21	0.973007
O19	H20	0.980514

Solvation input


CPCM Dielectric	-0.05994869Eh
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	-534.01030851	Eh
Nuclear Repulsion	393.03827337	Eh
Electronic Energy	-927.04858188	Eh
One Electron Energy	-1518.91371530	Eh
Two Electron Energy	591.86513342	Eh
Potential Energy	-1064.67455992	Eh
Kinetic Energy	530.66425141	Eh
Virial Ratio	2.00630541

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31209	-0.24495	-0.55704
y	0.25134	0.01537	0.26671
z	0.35165	0.18499	0.53664
μ [Debye]			2.07964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01030851	Eh
Dispersion correction	-0.00754016	Eh
Final Single Point Energy	-533.95832056	Eh
CPCM Dielectric	-0.05994869	Eh
Nuclear Repulsion	393.03827337	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF4_orca
O	-0.822294	1.689163	-0.733207
H	-0.081717	1.697893	-0.078287
H	-0.907749	2.594985	-1.046663
H	3.134895	0.831817	-1.327376
O	-2.647772	0.475160	0.901999
H	-3.045400	-0.211341	0.357047
O	-0.194645	-2.486209	-0.245713
H	-0.285141	-1.935404	0.559497
H	-2.099552	0.994812	0.276485
H	0.673205	-2.892494	-0.159784
O	2.734446	0.119781	-0.819426
H	1.940337	-0.136561	-1.341040
O	0.396984	-0.513400	-2.096328
H	0.133609	-1.234053	-1.485730
H	-0.082022	0.265979	-1.766413
O	-0.464240	-0.785675	1.900134
H	-1.310599	-0.351841	1.638908
H	-0.614509	-1.149696	2.778284
O	1.166458	1.402415	1.073488
H	1.798385	0.966547	0.463477
H	0.712856	0.663911	1.515737

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	0.962326
O1	H2	0.988661
H4	O11	0.961960
O5	H6	0.962478
O5	H9	0.980740
O7	H8	0.979765
O7	H10	0.962089
O11	H12	0.984074
O13	H15	0.972483
O13	H14	0.980580
O16	H17	0.986293
O16	H18	0.962413
O19	H21	0.972999
O19	H20	0.980523

Solvation input


CPCM Dielectric	-0.05996105Eh
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	-534.01037127	Eh
Nuclear Repulsion	393.02054389	Eh
Electronic Energy	-927.03091516	Eh
One Electron Energy	-1518.87497327	Eh
Two Electron Energy	591.84405811	Eh
Potential Energy	-1064.67519774	Eh
Kinetic Energy	530.66482646	Eh
Virial Ratio	2.00630444

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30904	-0.24452	-0.55356
y	0.25144	0.01503	0.26647
z	0.35146	0.18493	0.53639
μ [Debye]			2.07300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01037127	Eh
Dispersion correction	-0.00754017	Eh
Final Single Point Energy	-533.9583862	Eh
CPCM Dielectric	-0.05996105	Eh
Nuclear Repulsion	393.02054389	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF4_orca
O	-0.822443	1.688603	-0.733337
H	-0.081604	1.697573	-0.078709
H	-0.907980	2.594311	-1.047106
H	3.135167	0.833353	-1.326613
O	-2.647452	0.476538	0.903145
H	-3.046497	-0.210167	0.359499
O	-0.194918	-2.485796	-0.245950
H	-0.284795	-1.935592	0.559749
H	-2.100622	0.995647	0.275976
H	0.672023	-2.894004	-0.159868
O	2.734942	0.120440	-0.819711
H	1.941313	-0.135938	-1.342031
O	0.397953	-0.513515	-2.096492
H	0.135224	-1.234584	-1.486091
H	-0.081917	0.265262	-1.766437
O	-0.464119	-0.785422	1.900023
H	-1.311146	-0.353279	1.638171
H	-0.614426	-1.149947	2.777953
O	1.166454	1.402305	1.073178
H	1.798199	0.965454	0.463729
H	0.712173	0.664552	1.515999

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	0.962328
O1	H2	0.988666
H4	O11	0.961964
O5	H6	0.962472
O5	H9	0.980733
O7	H8	0.979772
O7	H10	0.962097
O11	H12	0.984071
O13	H15	0.972474
O13	H14	0.980590
O16	H17	0.986290
O16	H18	0.962409
O19	H21	0.973006
O19	H20	0.980494

Solvation input


CPCM Dielectric	-0.05995756Eh
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	-534.01033469	Eh
Nuclear Repulsion	393.01756471	Eh
Electronic Energy	-927.02789940	Eh
One Electron Energy	-1518.87258716	Eh
Two Electron Energy	591.84468776	Eh
Potential Energy	-1064.67482065	Eh
Kinetic Energy	530.66448596	Eh
Virial Ratio	2.00630502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31274	-0.24486	-0.55760
y	0.24666	0.01462	0.26128
z	0.35168	0.18494	0.53662
μ [Debye]			2.07612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01033469	Eh
Dispersion correction	-0.00753914	Eh
Final Single Point Energy	-533.95834612	Eh
CPCM Dielectric	-0.05995756	Eh
Nuclear Repulsion	393.01756471	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF4_orca
O	-0.823032	1.685922	-0.734209
H	-0.081373	1.695640	-0.080505
H	-0.908802	2.591304	-1.048901
H	3.135280	0.838278	-1.326336
O	-2.647107	0.479678	0.907038
H	-3.051629	-0.204339	0.363966
O	-0.195699	-2.486583	-0.247169
H	-0.286250	-1.936438	0.558545
H	-2.101061	0.997679	0.278213
H	0.669891	-2.897251	-0.158931
O	2.736803	0.124056	-0.819879
H	1.943700	-0.133842	-1.342292
O	0.401619	-0.515211	-2.096492
H	0.138354	-1.235903	-1.485833
H	-0.079639	0.263378	-1.768013
O	-0.465011	-0.787318	1.898440
H	-1.311337	-0.352250	1.638913
H	-0.614037	-1.151244	2.776835
O	1.164952	1.401342	1.073410
H	1.798217	0.966987	0.463698
H	0.711664	0.661927	1.514517

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	0.988677
O1	H3	0.962343
H4	O11	0.961975
O5	H6	0.962520
O5	H9	0.980771
O7	H8	0.979813
O7	H10	0.962123
O11	H12	0.984093
O13	H15	0.972475
O13	H14	0.980617
O16	H17	0.986360
O16	H18	0.962408
O19	H21	0.973026
O19	H20	0.980529

Solvation input


CPCM Dielectric	-0.05994886Eh
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	-534.01036142	Eh
Nuclear Repulsion	392.99157296	Eh
Electronic Energy	-927.00193438	Eh
One Electron Energy	-1518.82636470	Eh
Two Electron Energy	591.82443032	Eh
Potential Energy	-1064.67504482	Eh
Kinetic Energy	530.66468340	Eh
Virial Ratio	2.00630469

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31802	-0.24581	-0.56383
y	0.24983	0.01455	0.26439
z	0.35092	0.18514	0.53606
μ [Debye]			2.08856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01036142	Eh
Dispersion correction	-0.00753679	Eh
Final Single Point Energy	-533.9583617	Eh
CPCM Dielectric	-0.05994886	Eh
Nuclear Repulsion	392.99157296	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF4_orca
O	-0.823032	1.685922	-0.734209
H	-0.081373	1.695640	-0.080505
H	-0.908802	2.591304	-1.048901
H	3.135280	0.838278	-1.326336
O	-2.647107	0.479678	0.907038
H	-3.051629	-0.204339	0.363966
O	-0.195699	-2.486583	-0.247169
H	-0.286250	-1.936438	0.558545
H	-2.101061	0.997679	0.278213
H	0.669891	-2.897251	-0.158931
O	2.736803	0.124056	-0.819879
H	1.943700	-0.133842	-1.342292
O	0.401619	-0.515211	-2.096492
H	0.138354	-1.235903	-1.485833
H	-0.079639	0.263378	-1.768013
O	-0.465011	-0.787318	1.898440
H	-1.311337	-0.352250	1.638913
H	-0.614037	-1.151244	2.776835
O	1.164952	1.401342	1.073410
H	1.798217	0.966987	0.463698
H	0.711664	0.661927	1.514517

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	0.988677
O1	H3	0.962343
H4	O11	0.961975
O5	H6	0.962520
O5	H9	0.980771
O7	H8	0.979813
O7	H10	0.962123
O11	H12	0.984093
O13	H15	0.972475
O13	H14	0.980617
O16	H17	0.986360
O16	H18	0.962408
O19	H21	0.973026
O19	H20	0.980529

Solvation input


CPCM Dielectric	-0.05995832Eh
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	-534.01036803	Eh
Nuclear Repulsion	392.99157296	Eh
Electronic Energy	-927.00194099	Eh
One Electron Energy	-1518.82603039	Eh
Two Electron Energy	591.82408941	Eh
Potential Energy	-1064.67492363	Eh
Kinetic Energy	530.66455560	Eh
Virial Ratio	2.00630495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31802	-0.24582	-0.56384
y	0.24983	0.01429	0.26412
z	0.35092	0.18521	0.53613
μ [Debye]			2.08847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01036803	Eh
Dispersion correction	-0.00753679	Eh
Final Single Point Energy	-533.95836831	Eh
CPCM Dielectric	-0.05995832	Eh
Nuclear Repulsion	392.99157296	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