/9H2O/9Agua-solo/water CONF146

Title:	/9H2O/9Agua-solo/water CONF146_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497152
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/water CONF146_orca
O	1.381558	0.418931	0.093250
H	0.428469	0.523932	0.308834
H	1.405756	-0.257260	-0.621769
H	-1.281562	1.808200	0.476319
H	0.074576	-1.659334	2.121789
H	2.117210	-2.161194	-1.552537
O	1.837752	-1.333728	2.198656
H	1.927202	-0.811879	3.004332
O	-2.049567	-0.448744	-1.757051
H	-1.753652	-1.312256	-1.406454
H	1.788977	-0.671015	1.478962
H	-1.315238	-0.167060	-2.314359
O	-0.890567	-1.728800	1.963830
H	-1.151768	-0.827974	1.719803
O	-1.315503	0.834643	0.607017
H	-1.636937	0.466907	-0.240814
O	1.355461	-1.604367	-1.749499
H	0.591293	-2.074513	-1.358746
O	-0.994835	3.519441	0.093055
H	-0.090405	3.403807	-0.274792
H	-1.557877	3.669007	-0.672657
O	-0.895837	-2.655236	-0.577891
H	-0.910426	-2.394710	0.375147
H	-1.193732	-3.570436	-0.613859
O	1.530631	3.020485	-0.849083
H	2.117685	3.489496	-0.248593
H	1.572239	2.086518	-0.556158

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	0.982792
O1	H3	0.984415
H4	O15	0.982877
H5	O13	0.980448
H6	O17	0.963904
O7	H11	0.979554
O7	H8	0.964075
O9	H12	0.963938
O9	H10	0.977823
O13	H14	0.969156
O15	H16	0.978451
O17	H18	0.978610
O19	H20	0.983197
O19	H21	0.962134
O22	H23	0.988113
O22	H24	0.963134
O25	H26	0.961869
O25	H27	0.979709

Solvation input


CPCM Dielectric	-0.07202724Eh
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	-686.58947986	Eh
Nuclear Repulsion	596.40750167	Eh
Electronic Energy	-1282.99698152	Eh
One Electron Energy	-2134.67909964	Eh
Two Electron Energy	851.68211812	Eh
Potential Energy	-1368.84523932	Eh
Kinetic Energy	682.25575946	Eh
Virial Ratio	2.00635205

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01018	0.07022	1.08040
y	-0.42035	-0.21860	-0.63895
z	-0.34969	-0.15586	-0.50555
μ [Debye]			3.43952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58947986	Eh
Dispersion correction	-0.01039915	Eh
Final Single Point Energy	-686.52089234	Eh
CPCM Dielectric	-0.07202724	Eh
Nuclear Repulsion	596.40750167	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF146_orca
O	1.382756	0.419702	0.096732
H	0.428054	0.525390	0.305727
H	1.408858	-0.256731	-0.618067
H	-1.282321	1.808729	0.473219
H	0.073779	-1.661475	2.118785
H	2.118111	-2.156405	-1.538886
O	1.835469	-1.331193	2.200497
H	1.926649	-0.805043	3.000979
O	-2.055579	-0.448245	-1.754624
H	-1.750834	-1.309349	-1.405410
H	1.793115	-0.672258	1.476723
H	-1.330164	-0.162490	-2.319549
O	-0.891169	-1.730392	1.958542
H	-1.148176	-0.827196	1.720337
O	-1.314181	0.835744	0.603972
H	-1.644556	0.466557	-0.239944
O	1.357939	-1.605214	-1.749390
H	0.592316	-2.076662	-1.362538
O	-0.995066	3.515895	0.095422
H	-0.088217	3.407555	-0.267832
H	-1.551522	3.668290	-0.674248
O	-0.895861	-2.656948	-0.577669
H	-0.905309	-2.399239	0.376420
H	-1.193004	-3.571387	-0.615878
O	1.529822	3.017368	-0.849832
H	2.118594	3.484788	-0.249465
H	1.571404	2.083077	-0.557286

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	0.983008
O1	H3	0.984470
H4	O15	0.982248
H5	O13	0.980588
H6	O17	0.962281
O7	H11	0.979713
O7	H8	0.962247
O9	H12	0.962820
O9	H10	0.977916
O13	H14	0.968792
O15	H16	0.978591
O17	H18	0.978824
O19	H20	0.982887
O19	H21	0.961904
O22	H23	0.988326
O22	H24	0.962264
O25	H26	0.962068
O25	H27	0.979904

Solvation input


CPCM Dielectric	-0.07177454Eh
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	-686.58961101	Eh
Nuclear Repulsion	596.50174972	Eh
Electronic Energy	-1283.09136073	Eh
One Electron Energy	-2134.86935939	Eh
Two Electron Energy	851.77799867	Eh
Potential Energy	-1368.85619457	Eh
Kinetic Energy	682.26658357	Eh
Virial Ratio	2.00633627

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02257	0.06848	1.09105
y	-0.40560	-0.21440	-0.61999
z	-0.35310	-0.15316	-0.50626
μ [Debye]			3.43949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58961101	Eh
Dispersion correction	-0.01039768	Eh
Final Single Point Energy	-686.52102667	Eh
CPCM Dielectric	-0.07177454	Eh
Nuclear Repulsion	596.50174972	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF146_orca
O	1.383236	0.420754	0.098912
H	0.427751	0.527759	0.306151
H	1.406562	-0.254360	-0.616943
H	-1.280153	1.810042	0.470680
H	0.076600	-1.661405	2.114412
H	2.122767	-2.149935	-1.516135
O	1.836527	-1.326492	2.200512
H	1.925838	-0.798419	2.998534
O	-2.068543	-0.450482	-1.749876
H	-1.750727	-1.308549	-1.404509
H	1.791210	-0.667974	1.476400
H	-1.356119	-0.156821	-2.326306
O	-0.887803	-1.734865	1.951416
H	-1.144381	-0.830696	1.717015
O	-1.313327	0.836889	0.598994
H	-1.646457	0.468499	-0.244235
O	1.363284	-1.607967	-1.749297
H	0.596543	-2.078343	-1.363337
O	-0.992913	3.513439	0.099819
H	-0.086449	3.404706	-0.263260
H	-1.544811	3.668472	-0.672555
O	-0.893665	-2.658935	-0.578509
H	-0.908173	-2.400763	0.375983
H	-1.190833	-3.572594	-0.619986
O	1.531550	3.013390	-0.850402
H	2.122040	3.478555	-0.249791
H	1.571356	2.078978	-0.556928

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	0.983539
O1	H3	0.984262
H4	O15	0.982136
H5	O13	0.980835
H6	O17	0.961722
O7	H11	0.979815
O7	H8	0.961081
O9	H12	0.962318
O9	H10	0.978041
O13	H14	0.968658
O15	H16	0.978633
O17	H18	0.978831
O19	H20	0.982510
O19	H21	0.961867
O22	H23	0.988897
O22	H24	0.961666
O25	H26	0.962180
O25	H27	0.980223

Solvation input


CPCM Dielectric	-0.07184074Eh
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	-686.58967382	Eh
Nuclear Repulsion	596.54633183	Eh
Electronic Energy	-1283.13600565	Eh
One Electron Energy	-2134.94332200	Eh
Two Electron Energy	851.80731634	Eh
Potential Energy	-1368.86578543	Eh
Kinetic Energy	682.27611161	Eh
Virial Ratio	2.00632231

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01204	0.06555	1.07759
y	-0.37815	-0.20983	-0.58798
z	-0.34788	-0.14884	-0.49673
μ [Debye]			3.36600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58967382	Eh
Dispersion correction	-0.01039813	Eh
Final Single Point Energy	-686.52107065	Eh
CPCM Dielectric	-0.07184074	Eh
Nuclear Repulsion	596.54633183	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF146_orca
O	1.381451	0.422651	0.100654
H	0.424518	0.527291	0.304486
H	1.407158	-0.251532	-0.615618
H	-1.278764	1.811432	0.466273
H	0.079511	-1.663375	2.109040
H	2.128451	-2.144825	-1.488562
O	1.836539	-1.319774	2.200465
H	1.923324	-0.788715	2.997131
O	-2.085120	-0.453106	-1.743315
H	-1.756568	-1.309326	-1.403607
H	1.790394	-0.662672	1.474647
H	-1.386256	-0.153589	-2.333654
O	-0.884614	-1.740059	1.943909
H	-1.141894	-0.835375	1.711875
O	-1.311447	0.837897	0.594652
H	-1.650054	0.468090	-0.245967
O	1.370173	-1.611224	-1.747116
H	0.600232	-2.078897	-1.364412
O	-0.989100	3.512168	0.104787
H	-0.082452	3.402461	-0.257502
H	-1.537286	3.669756	-0.669957
O	-0.892490	-2.658471	-0.582094
H	-0.900599	-2.402633	0.373976
H	-1.189124	-3.572245	-0.625736
O	1.535059	3.009540	-0.850867
H	2.127453	3.472424	-0.250355
H	1.572422	2.075015	-0.556350

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	0.983981
O1	H3	0.983986
H4	O15	0.982507
H5	O13	0.981165
H6	O17	0.962583
O7	H11	0.980165
O7	H8	0.961370
O9	H12	0.962612
O9	H10	0.977988
O13	H14	0.968755
O15	H16	0.978801
O17	H18	0.978769
O19	H20	0.982497
O19	H21	0.962066
O22	H23	0.989742
O22	H24	0.961706
O25	H26	0.962189
O25	H27	0.980547

Solvation input


CPCM Dielectric	-0.07190223Eh
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	-686.58976866	Eh
Nuclear Repulsion	596.59721603	Eh
Electronic Energy	-1283.18698469	Eh
One Electron Energy	-2135.04282340	Eh
Two Electron Energy	851.85583871	Eh
Potential Energy	-1368.86536428	Eh
Kinetic Energy	682.27559562	Eh
Virial Ratio	2.00632321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00679	0.06072	1.06751
y	-0.36288	-0.20620	-0.56907
z	-0.34663	-0.14445	-0.49108
μ [Debye]			3.31857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58976866	Eh
Dispersion correction	-0.01039912	Eh
Final Single Point Energy	-686.52109968	Eh
CPCM Dielectric	-0.07190223	Eh
Nuclear Repulsion	596.59721603	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF146_orca
O	1.378468	0.424717	0.101013
H	0.420717	0.528651	0.303576
H	1.405766	-0.248762	-0.615468
H	-1.277002	1.810947	0.463389
H	0.084561	-1.664884	2.104028
H	2.134722	-2.143279	-1.462305
O	1.837674	-1.311724	2.200028
H	1.919456	-0.779088	2.997026
O	-2.103622	-0.457040	-1.736589
H	-1.765638	-1.311448	-1.401839
H	1.789278	-0.655246	1.473302
H	-1.417134	-0.153551	-2.339637
O	-0.879042	-1.745760	1.936669
H	-1.140670	-0.841510	1.707218
O	-1.309502	0.836750	0.590869
H	-1.653882	0.466985	-0.247624
O	1.379502	-1.615261	-1.741914
H	0.604676	-2.079346	-1.364582
O	-0.983998	3.510702	0.108814
H	-0.076697	3.401661	-0.252562
H	-1.530235	3.672301	-0.666692
O	-0.889567	-2.656858	-0.588179
H	-0.899332	-2.401468	0.368617
H	-1.185822	-3.570957	-0.633486
O	1.539828	3.006687	-0.850744
H	2.134162	3.467701	-0.250764
H	1.574260	2.072013	-0.555349

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	0.984439
O1	H3	0.983699
H4	O15	0.983040
H5	O13	0.981367
H6	O17	0.962986
O7	H11	0.980529
O7	H8	0.962079
O9	H12	0.962828
O9	H10	0.977908
O13	H14	0.968899
O15	H16	0.978976
O17	H18	0.978831
O19	H20	0.982689
O19	H21	0.962236
O22	H23	0.990342
O22	H24	0.961975
O25	H26	0.962155
O25	H27	0.980846

Solvation input


CPCM Dielectric	-0.07186494Eh
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	-686.58987755	Eh
Nuclear Repulsion	596.66097094	Eh
Electronic Energy	-1283.25084849	Eh
One Electron Energy	-2135.17508522	Eh
Two Electron Energy	851.92423673	Eh
Potential Energy	-1368.86209634	Eh
Kinetic Energy	682.27221879	Eh
Virial Ratio	2.00632835

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.98360	0.05552	1.03912
y	-0.34435	-0.20524	-0.54959
z	-0.34384	-0.14109	-0.48492
μ [Debye]			3.23215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58987755	Eh
Dispersion correction	-0.01039924	Eh
Final Single Point Energy	-686.52112189	Eh
CPCM Dielectric	-0.07186494	Eh
Nuclear Repulsion	596.66097094	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF146_orca
O	1.372761	0.428279	0.099888
H	0.413414	0.529792	0.299881
H	1.405947	-0.246713	-0.614662
H	-1.274407	1.809159	0.460091
H	0.092167	-1.666735	2.096497
H	2.143403	-2.145010	-1.428350
O	1.839253	-1.298359	2.199466
H	1.912268	-0.765658	2.998148
O	-2.132971	-0.462984	-1.726491
H	-1.782758	-1.315227	-1.398887
H	1.786291	-0.641564	1.472758
H	-1.462872	-0.155950	-2.346067
O	-0.870667	-1.753869	1.926513
H	-1.140764	-0.850869	1.701632
O	-1.307190	0.834296	0.586479
H	-1.659312	0.465116	-0.249287
O	1.394051	-1.622093	-1.731389
H	0.611621	-2.080445	-1.362071
O	-0.974318	3.509456	0.113541
H	-0.067667	3.398887	-0.249408
H	-1.521513	3.677901	-0.659886
O	-0.886564	-2.652587	-0.600202
H	-0.890440	-2.401057	0.358340
H	-1.180539	-3.567696	-0.646771
O	1.548493	3.004623	-0.849350
H	2.145591	3.462794	-0.250045
H	1.577657	2.069492	-0.553500

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	0.985215
O1	H3	0.983513
H4	O15	0.983568
H5	O13	0.981599
H6	O17	0.962706
O7	H11	0.980963
O7	H8	0.962806
O9	H12	0.962900
O9	H10	0.977902
O13	H14	0.968985
O15	H16	0.979178
O17	H18	0.979122
O19	H20	0.982840
O19	H21	0.962281
O22	H23	0.991002
O22	H24	0.962296
O25	H26	0.962088
O25	H27	0.981248

Solvation input


CPCM Dielectric	-0.07183545Eh
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	-686.59002429	Eh
Nuclear Repulsion	596.72749573	Eh
Electronic Energy	-1283.31752002	Eh
One Electron Energy	-2135.31610422	Eh
Two Electron Energy	851.99858420	Eh
Potential Energy	-1368.85993072	Eh
Kinetic Energy	682.26990643	Eh
Virial Ratio	2.00633198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95088	0.04777	0.99865
y	-0.33070	-0.20792	-0.53863
z	-0.34002	-0.13736	-0.47738
μ [Debye]			3.12891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59002429	Eh
Dispersion correction	-0.01039792	Eh
Final Single Point Energy	-686.52114775	Eh
CPCM Dielectric	-0.07183545	Eh
Nuclear Repulsion	596.72749573	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF146_orca
O	1.370482	0.429572	0.097936
H	0.410589	0.530261	0.297076
H	1.406901	-0.247875	-0.614340
H	-1.274457	1.807299	0.458888
H	0.095663	-1.668014	2.093446
H	2.146908	-2.149224	-1.418629
O	1.839509	-1.291828	2.200095
H	1.908754	-0.759590	2.999214
O	-2.145609	-0.465434	-1.722758
H	-1.791545	-1.316953	-1.397274
H	1.786198	-0.635380	1.473005
H	-1.479960	-0.158428	-2.346121
O	-0.866903	-1.757482	1.923779
H	-1.141090	-0.855369	1.701201
O	-1.306501	0.832682	0.585574
H	-1.663762	0.463461	-0.248081
O	1.400680	-1.625470	-1.725131
H	0.614776	-2.081613	-1.360004
O	-0.969826	3.508945	0.114096
H	-0.062928	3.399709	-0.248787
H	-1.518154	3.681255	-0.657564
O	-0.884937	-2.649785	-0.606842
H	-0.889810	-2.400123	0.351948
H	-1.176626	-3.565631	-0.653915
O	1.552315	3.005332	-0.847977
H	2.150282	3.462817	-0.249052
H	1.579995	2.069869	-0.552890

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	0.985490
O1	H3	0.983666
H4	O15	0.983338
H5	O13	0.981491
H6	O17	0.961831
O7	H11	0.981033
O7	H8	0.962634
O9	H12	0.962249
O9	H10	0.977950
O13	H14	0.968776
O15	H16	0.979255
O17	H18	0.979300
O19	H20	0.982894
O19	H21	0.962192
O22	H23	0.990774
O22	H24	0.962326
O25	H26	0.962065
O25	H27	0.981292

Solvation input


CPCM Dielectric	-0.07169409Eh
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	-686.59006555	Eh
Nuclear Repulsion	596.71564588	Eh
Electronic Energy	-1283.30571143	Eh
One Electron Energy	-2135.30043737	Eh
Two Electron Energy	851.99472594	Eh
Potential Energy	-1368.86367917	Eh
Kinetic Energy	682.27361362	Eh
Virial Ratio	2.00632657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93500	0.04569	0.98069
y	-0.33011	-0.21110	-0.54120
z	-0.34079	-0.13724	-0.47803
μ [Debye]			3.09554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59006555	Eh
Dispersion correction	-0.01039403	Eh
Final Single Point Energy	-686.52116678	Eh
CPCM Dielectric	-0.07169409	Eh
Nuclear Repulsion	596.71564588	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF146_orca
O	1.370482	0.429572	0.097936
H	0.410589	0.530261	0.297076
H	1.406901	-0.247875	-0.614340
H	-1.274457	1.807299	0.458888
H	0.095663	-1.668014	2.093446
H	2.146908	-2.149224	-1.418629
O	1.839509	-1.291828	2.200095
H	1.908754	-0.759590	2.999214
O	-2.145609	-0.465434	-1.722758
H	-1.791545	-1.316953	-1.397274
H	1.786198	-0.635380	1.473005
H	-1.479960	-0.158428	-2.346121
O	-0.866903	-1.757482	1.923779
H	-1.141090	-0.855369	1.701201
O	-1.306501	0.832682	0.585574
H	-1.663762	0.463461	-0.248081
O	1.400680	-1.625470	-1.725131
H	0.614776	-2.081613	-1.360004
O	-0.969826	3.508945	0.114096
H	-0.062928	3.399709	-0.248787
H	-1.518154	3.681255	-0.657564
O	-0.884937	-2.649785	-0.606842
H	-0.889810	-2.400123	0.351948
H	-1.176626	-3.565631	-0.653915
O	1.552315	3.005332	-0.847977
H	2.150282	3.462817	-0.249052
H	1.579995	2.069869	-0.552890

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	0.985490
O1	H3	0.983666
H4	O15	0.983338
H5	O13	0.981491
H6	O17	0.961831
O7	H11	0.981033
O7	H8	0.962634
O9	H12	0.962249
O9	H10	0.977950
O13	H14	0.968776
O15	H16	0.979255
O17	H18	0.979300
O19	H20	0.982894
O19	H21	0.962192
O22	H23	0.990774
O22	H24	0.962326
O25	H26	0.962065
O25	H27	0.981292

Solvation input


CPCM Dielectric	-0.07172823Eh
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	-686.59003100	Eh
Nuclear Repulsion	596.71564588	Eh
Electronic Energy	-1283.30567687	Eh
One Electron Energy	-2135.29921437	Eh
Two Electron Energy	851.99353750	Eh
Potential Energy	-1368.86227917	Eh
Kinetic Energy	682.27224817	Eh
Virial Ratio	2.00632853

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93500	0.04561	0.98061
y	-0.33011	-0.21208	-0.54218
z	-0.34079	-0.13742	-0.47821
μ [Debye]			3.09665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.590031	Eh
Dispersion correction	-0.01039403	Eh
Final Single Point Energy	-686.52113222	Eh
CPCM Dielectric	-0.07172823	Eh
Nuclear Repulsion	596.71564588	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